data_bmse000763 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000763 _Entry.Title nonactin _Entry.Version_type update _Entry.Submission_date 2010-07-19 _Entry.Accession_date 2010-07-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name nonactin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000763 2 Mark Anderson ? E. ? bmse000763 3 John Markley ? L. ? bmse000763 4 Ravi Rapolu ? ? ? bmse000763 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000763 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000763 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 40 bmse000763 "1H chemical shifts" 80 bmse000763 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-07-19 2010-07-19 original BMRB "Original spectra from MMC" bmse000763 2 2010-08-06 2010-08-06 update Author "1H_13C_HSQC data updated" bmse000763 3 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000763 4 2010-10-12 2010-10-12 update BMRB "Corrected C Atom_group in chem shift reference" bmse000763 5 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000763 6 2010-12-01 2010-12-01 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000763 7 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000763 8 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000763 9 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000763 10 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000763 11 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677889 to database loop" bmse000763 12 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000763 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000763 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000763 1 2 T. Barrett T. ? ? bmse000763 1 3 D. Benson D. A. ? bmse000763 1 4 S. Bryant S. H. ? bmse000763 1 5 K. Canese K. ? ? bmse000763 1 6 V. Chetvenin V. ? ? bmse000763 1 7 D. Church D. M. ? bmse000763 1 8 M. DiCuccio M. ? ? bmse000763 1 9 R. Edgar R. ? ? bmse000763 1 10 S. Federhen S. ? ? bmse000763 1 11 L. Geer L. Y. ? bmse000763 1 12 W. Helmberg W. ? ? bmse000763 1 13 Y. Kapustin Y. ? ? bmse000763 1 14 D. Kenton D. L. ? bmse000763 1 15 O. Khovayko O. ? ? bmse000763 1 16 D. Lipman D. J. ? bmse000763 1 17 T. Madden T. L. ? bmse000763 1 18 D. Maglott D. R. ? bmse000763 1 19 J. Ostell J. ? ? bmse000763 1 20 K. Pruitt K. D. ? bmse000763 1 21 G. Schuler G. D. ? bmse000763 1 22 L. Schriml L. M. ? bmse000763 1 23 E. Sequeira E. ? ? bmse000763 1 24 S. Sherry S. T. ? bmse000763 1 25 K. Sirotkin K. ? ? bmse000763 1 26 A. Souvorov A. ? ? bmse000763 1 27 G. Starchenko G. ? ? bmse000763 1 28 T. Suzek T. O. ? bmse000763 1 29 R. Tatusov R. ? ? bmse000763 1 30 T. Tatusova T. A. ? bmse000763 1 31 L. Bagner L. ? ? bmse000763 1 32 E. Yaschenko E. ? ? bmse000763 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000763 _Assembly.ID 1 _Assembly.Name nonactin _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 nonactin 1 $nonactin yes native no no ? ? ? bmse000763 1 stop_ save_ save_nonactin _Entity.Sf_category entity _Entity.Sf_framecode nonactin _Entity.Entry_ID bmse000763 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name nonactin _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000763 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000763 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $nonactin . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000763 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000763 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $nonactin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000763 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000763 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name nonactin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000763 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C40 H64 O12' _Chem_comp.Formula_weight 736.92896 _Chem_comp.Formula_mono_iso_wt_nat 736.4397775196 _Chem_comp.Formula_mono_iso_wt_13C 776.5739710316 _Chem_comp.Formula_mono_iso_wt_15N 736.4397775196 _Chem_comp.Formula_mono_iso_wt_13C_15N 776.5739710316 _Chem_comp.Image_file_name standards/nonactin/lit/72519.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/nonactin/lit/72519.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Nonactin synonym bmse000763 1 "Macrotetrolide analogue" synonym bmse000763 1 ; 4,13,22,31,37,38,39,40-Octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl-, [1R-(1R*,2R*,5R*,7R*,10S*,11S*,14S*,16S*,19R*,20R*,23R*,25R*,28S*,29S*,32S*,34S*)]- ; synonym bmse000763 1 Werramycin-A synonym bmse000763 1 NONACTIN synonym bmse000763 1 "Ammonium ionophore" synonym bmse000763 1 ; 4,13,22,31,37,38,39,40-Octaoxapentacyclo(32.2.1.1(sup 7,10).1(sup 16,19).1(sup 25,28))tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl-, (1R-(1R*,2R*,5R*,7R*,10S*,11S*,14S*,16S*,19R*,20R*,23R*,25R*,28S*,29S*,32S*,34S*))- ; synonym bmse000763 1 "5342 PFW 19" synonym bmse000763 1 ; 4,13,22,31,37,38,39,40-Octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl- ; synonym bmse000763 1 ; 4,13,22,31,37,38,39,40-Octaoxapentacyclo(32.2.1.17,10.116,19.125,28)tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl- (8CI) ; synonym bmse000763 1 "Antibiotic from Actinomycete" synonym bmse000763 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)C)C)C)C bmse000763 1 isomeric ; C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C ; bmse000763 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 11.8418 -0.7324 bmse000763 1 O2 O ? ? ? ? 8.3648 3.1291 bmse000763 1 O3 O ? ? ? ? 6.7592 -1.8127 bmse000763 1 O4 O ? ? ? ? 3.3481 1.9674 bmse000763 1 O5 O ? ? ? ? 11.2180 2.2021 bmse000763 1 O6 O ? ? ? ? 9.6123 -2.7398 bmse000763 1 O7 O ? ? ? ? 4.9764 2.4089 bmse000763 1 O8 O ? ? ? ? 4.4412 0.7616 bmse000763 1 O9 O ? ? ? ? 12.9122 2.5622 bmse000763 1 O10 O ? ? ? ? 6.8785 1.7908 bmse000763 1 O11 O ? ? ? ? 9.0771 -4.3870 bmse000763 1 O12 O ? ? ? ? 3.9060 -0.8857 bmse000763 1 C13 C ? ? ? ? 11.6338 0.2458 bmse000763 1 C14 C ? ? ? ? 7.6217 2.4600 bmse000763 1 C15 C ? ? ? ? 7.7102 -2.1217 bmse000763 1 C16 C ? ? ? ? 2.5391 1.3796 bmse000763 1 C17 C ? ? ? ? 11.0986 -1.4015 bmse000763 1 C18 C ? ? ? ? 9.3159 2.8201 bmse000763 1 C19 C ? ? ? ? 6.5512 -0.8346 bmse000763 1 C20 C ? ? ? ? 3.0391 2.9185 bmse000763 1 C21 C ? ? ? ? 10.6370 0.1842 bmse000763 1 C22 C ? ? ? ? 8.1735 1.6275 bmse000763 1 C23 C ? ? ? ? 8.1553 -1.2276 bmse000763 1 C24 C ? ? ? ? 1.7301 1.9674 bmse000763 1 C25 C ? ? ? ? 10.3283 -0.7657 bmse000763 1 C26 C ? ? ? ? 9.1504 1.8352 bmse000763 1 C27 C ? ? ? ? 7.4870 -0.4854 bmse000763 1 C28 C ? ? ? ? 2.0391 2.9185 bmse000763 1 C29 C ? ? ? ? 12.3770 0.9149 bmse000763 1 C30 C ? ? ? ? 6.6706 2.7690 bmse000763 1 C31 C ? ? ? ? 7.9181 -3.0999 bmse000763 1 C32 C ? ? ? ? 2.7470 0.4015 bmse000763 1 C33 C ? ? ? ? 11.3065 -2.3796 bmse000763 1 C34 C ? ? ? ? 10.0590 3.4892 bmse000763 1 C35 C ? ? ? ? 5.6002 -0.5255 bmse000763 1 C36 C ? ? ? ? 3.7822 3.5876 bmse000763 1 C37 C ? ? ? ? 11.0101 3.1802 bmse000763 1 C38 C ? ? ? ? 10.5634 -3.0488 bmse000763 1 C39 C ? ? ? ? 5.3923 0.4526 bmse000763 1 C40 C ? ? ? ? 4.7685 3.3870 bmse000763 1 C41 C ? ? ? ? 12.1691 1.8930 bmse000763 1 C42 C ? ? ? ? 5.9275 2.0999 bmse000763 1 C43 C ? ? ? ? 8.8692 -3.4089 bmse000763 1 C44 C ? ? ? ? 3.6981 0.0925 bmse000763 1 C45 C ? ? ? ? 13.2679 1.3690 bmse000763 1 C46 C ? ? ? ? 6.2166 3.6600 bmse000763 1 C47 C ? ? ? ? 7.8658 -4.0985 bmse000763 1 C48 C ? ? ? ? 2.6947 -0.5971 bmse000763 1 C49 C ? ? ? ? 11.0624 4.1788 bmse000763 1 C50 C ? ? ? ? 11.4020 -3.5935 bmse000763 1 C51 C ? ? ? ? 6.2833 0.9066 bmse000763 1 C52 C ? ? ? ? 4.7690 4.3870 bmse000763 1 H53 H ? ? ? ? 12.4422 -0.0169 bmse000763 1 H54 H ? ? ? ? 7.4450 3.2914 bmse000763 1 H55 H ? ? ? ? 7.0785 -2.6905 bmse000763 1 H56 H ? ? ? ? 1.8514 0.8800 bmse000763 1 H57 H ? ? ? ? 11.9070 -1.6642 bmse000763 1 H58 H ? ? ? ? 9.4567 3.6584 bmse000763 1 H59 H ? ? ? ? 6.5330 0.0152 bmse000763 1 H60 H ? ? ? ? 2.7764 3.7269 bmse000763 1 H61 H ? ? ? ? 10.0280 0.3006 bmse000763 1 H62 H ? ? ? ? 10.6764 0.8029 bmse000763 1 H63 H ? ? ? ? 8.3772 1.0419 bmse000763 1 H64 H ? ? ? ? 7.6180 1.3522 bmse000763 1 H65 H ? ? ? ? 8.5606 -0.7584 bmse000763 1 H66 H ? ? ? ? 8.6714 -1.5711 bmse000763 1 H67 H ? ? ? ? 1.4201 1.4305 bmse000763 1 H68 H ? ? ? ? 1.1637 2.2196 bmse000763 1 H69 H ? ? ? ? 9.9965 -1.2894 bmse000763 1 H70 H ? ? ? ? 9.7673 -0.5019 bmse000763 1 H71 H ? ? ? ? 9.7699 1.8096 bmse000763 1 H72 H ? ? ? ? 9.2025 1.2173 bmse000763 1 H73 H ? ? ? ? 7.1993 0.0638 bmse000763 1 H74 H ? ? ? ? 7.9960 -0.1314 bmse000763 1 H75 H ? ? ? ? 1.4326 3.0474 bmse000763 1 H76 H ? ? ? ? 2.1039 3.5351 bmse000763 1 H77 H ? ? ? ? 12.8970 0.5772 bmse000763 1 H78 H ? ? ? ? 6.8101 3.3731 bmse000763 1 H79 H ? ? ? ? 7.3657 -3.3814 bmse000763 1 H80 H ? ? ? ? 2.1946 0.1200 bmse000763 1 H81 H ? ? ? ? 9.5705 3.8710 bmse000763 1 H82 H ? ? ? ? 10.3501 4.0367 bmse000763 1 H83 H ? ? ? ? 11.8814 -2.1474 bmse000763 1 H84 H ? ? ? ? 11.6351 -2.9054 bmse000763 1 H85 H ? ? ? ? 5.5139 -1.1395 bmse000763 1 H86 H ? ? ? ? 4.9806 -0.5472 bmse000763 1 H87 H ? ? ? ? 3.2796 3.9506 bmse000763 1 H88 H ? ? ? ? 4.0311 4.1555 bmse000763 1 H89 H ? ? ? ? 11.5625 3.4617 bmse000763 1 H90 H ? ? ? ? 10.5309 -3.6679 bmse000763 1 H91 H ? ? ? ? 5.4247 1.0718 bmse000763 1 H92 H ? ? ? ? 5.3056 3.6968 bmse000763 1 H93 H ? ? ? ? 12.9864 1.9214 bmse000763 1 H94 H ? ? ? ? 13.8203 1.6505 bmse000763 1 H95 H ? ? ? ? 13.5495 0.8166 bmse000763 1 H96 H ? ? ? ? 5.6642 3.3785 bmse000763 1 H97 H ? ? ? ? 5.9352 4.2124 bmse000763 1 H98 H ? ? ? ? 6.7691 3.9415 bmse000763 1 H99 H ? ? ? ? 8.4849 -4.1310 bmse000763 1 H100 H ? ? ? ? 7.8333 -4.7177 bmse000763 1 H101 H ? ? ? ? 7.2466 -4.0661 bmse000763 1 H102 H ? ? ? ? 3.3138 -0.6296 bmse000763 1 H103 H ? ? ? ? 2.6622 -1.2163 bmse000763 1 H104 H ? ? ? ? 2.0755 -0.5647 bmse000763 1 H105 H ? ? ? ? 10.4433 4.2113 bmse000763 1 H106 H ? ? ? ? 11.0949 4.7980 bmse000763 1 H107 H ? ? ? ? 11.6816 4.1464 bmse000763 1 H108 H ? ? ? ? 11.7397 -3.0735 bmse000763 1 H109 H ? ? ? ? 11.9220 -3.9312 bmse000763 1 H110 H ? ? ? ? 11.0643 -4.1134 bmse000763 1 H111 H ? ? ? ? 6.0018 1.4590 bmse000763 1 H112 H ? ? ? ? 6.8357 1.1881 bmse000763 1 H113 H ? ? ? ? 6.5648 0.3542 bmse000763 1 H114 H ? ? ? ? 4.1490 4.3874 bmse000763 1 H115 H ? ? ? ? 4.7694 5.0070 bmse000763 1 H116 H ? ? ? ? 5.3890 4.3867 bmse000763 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000763 1 O2 O2 ? bmse000763 1 O3 O3 ? bmse000763 1 O4 O4 ? bmse000763 1 O5 O5 ? bmse000763 1 O6 O6 ? bmse000763 1 O7 O7 ? bmse000763 1 O8 O8 ? bmse000763 1 O9 O9 ? bmse000763 1 O10 O10 ? bmse000763 1 O11 O11 ? bmse000763 1 O12 O12 ? bmse000763 1 C13 C13 ? bmse000763 1 C14 C14 ? bmse000763 1 C15 C15 ? bmse000763 1 C16 C16 ? bmse000763 1 C17 C17 ? bmse000763 1 C18 C18 ? bmse000763 1 C19 C19 ? bmse000763 1 C20 C20 ? bmse000763 1 C21 C21 ? bmse000763 1 C22 C22 ? bmse000763 1 C23 C23 ? bmse000763 1 C24 C24 ? bmse000763 1 C25 C25 ? bmse000763 1 C26 C26 ? bmse000763 1 C27 C27 ? bmse000763 1 C28 C28 ? bmse000763 1 C29 C29 ? bmse000763 1 C30 C30 ? bmse000763 1 C31 C31 ? bmse000763 1 C32 C32 ? bmse000763 1 C33 C33 ? bmse000763 1 C34 C34 ? bmse000763 1 C35 C35 ? bmse000763 1 C36 C36 ? bmse000763 1 C37 C37 ? bmse000763 1 C38 C38 ? bmse000763 1 C39 C39 ? bmse000763 1 C40 C40 ? bmse000763 1 C41 C41 ? bmse000763 1 C42 C42 ? bmse000763 1 C43 C43 ? bmse000763 1 C44 C44 ? bmse000763 1 C45 C45 ? bmse000763 1 C46 C46 ? bmse000763 1 C47 C47 ? bmse000763 1 C48 C48 ? bmse000763 1 C49 C49 ? bmse000763 1 C50 C50 ? bmse000763 1 C51 C51 ? bmse000763 1 C52 C52 ? bmse000763 1 H53 H53 ? bmse000763 1 H54 H54 ? bmse000763 1 H55 H55 ? bmse000763 1 H56 H56 ? bmse000763 1 H57 H57 ? bmse000763 1 H58 H58 ? bmse000763 1 H59 H59 ? bmse000763 1 H60 H60 ? bmse000763 1 H61 H61 ? bmse000763 1 H62 H62 ? bmse000763 1 H63 H63 ? bmse000763 1 H64 H64 ? bmse000763 1 H65 H65 ? bmse000763 1 H66 H66 ? bmse000763 1 H67 H67 ? bmse000763 1 H68 H68 ? bmse000763 1 H69 H69 ? bmse000763 1 H70 H70 ? bmse000763 1 H71 H71 ? bmse000763 1 H72 H72 ? bmse000763 1 H73 H73 ? bmse000763 1 H74 H74 ? bmse000763 1 H75 H75 ? bmse000763 1 H76 H76 ? bmse000763 1 H77 H77 ? bmse000763 1 H78 H78 ? bmse000763 1 H79 H79 ? bmse000763 1 H80 H80 ? bmse000763 1 H81 H81 ? bmse000763 1 H82 H82 ? bmse000763 1 H83 H83 ? bmse000763 1 H84 H84 ? bmse000763 1 H85 H85 ? bmse000763 1 H86 H86 ? bmse000763 1 H87 H87 ? bmse000763 1 H88 H88 ? bmse000763 1 H89 H89 ? bmse000763 1 H90 H90 ? bmse000763 1 H91 H91 ? bmse000763 1 H92 H92 ? bmse000763 1 H93 H93 ? bmse000763 1 H94 H94 ? bmse000763 1 H95 H95 ? bmse000763 1 H96 H96 ? bmse000763 1 H97 H97 ? bmse000763 1 H98 H98 ? bmse000763 1 H99 H99 ? bmse000763 1 H100 H100 ? bmse000763 1 H101 H101 ? bmse000763 1 H102 H102 ? bmse000763 1 H103 H103 ? bmse000763 1 H104 H104 ? bmse000763 1 H105 H105 ? bmse000763 1 H106 H106 ? bmse000763 1 H107 H107 ? bmse000763 1 H108 H108 ? bmse000763 1 H109 H109 ? bmse000763 1 H110 H110 ? bmse000763 1 H111 H111 ? bmse000763 1 H112 H112 ? bmse000763 1 H113 H113 ? bmse000763 1 H114 H114 ? bmse000763 1 H115 H115 ? bmse000763 1 H116 H116 ? bmse000763 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C13 ? bmse000763 1 2 covalent SING O1 C17 ? bmse000763 1 3 covalent SING O2 C14 ? bmse000763 1 4 covalent SING O2 C18 ? bmse000763 1 5 covalent SING O3 C15 ? bmse000763 1 6 covalent SING O3 C19 ? bmse000763 1 7 covalent SING O4 C16 ? bmse000763 1 8 covalent SING O4 C20 ? bmse000763 1 9 covalent SING O5 C37 ? bmse000763 1 10 covalent SING O5 C41 ? bmse000763 1 11 covalent SING O6 C38 ? bmse000763 1 12 covalent SING O6 C43 ? bmse000763 1 13 covalent SING O7 C40 ? bmse000763 1 14 covalent SING O7 C42 ? bmse000763 1 15 covalent SING O8 C39 ? bmse000763 1 16 covalent SING O8 C44 ? bmse000763 1 17 covalent DOUB O9 C41 ? bmse000763 1 18 covalent DOUB O10 C42 ? bmse000763 1 19 covalent DOUB O11 C43 ? bmse000763 1 20 covalent DOUB O12 C44 ? bmse000763 1 21 covalent SING C13 C21 ? bmse000763 1 22 covalent SING C13 C29 ? bmse000763 1 23 covalent SING C13 H53 ? bmse000763 1 24 covalent SING C14 C22 ? bmse000763 1 25 covalent SING C14 C30 ? bmse000763 1 26 covalent SING C14 H54 ? bmse000763 1 27 covalent SING C15 C23 ? bmse000763 1 28 covalent SING C15 C31 ? bmse000763 1 29 covalent SING C15 H55 ? bmse000763 1 30 covalent SING C16 C24 ? bmse000763 1 31 covalent SING C16 C32 ? bmse000763 1 32 covalent SING C16 H56 ? bmse000763 1 33 covalent SING C17 C25 ? bmse000763 1 34 covalent SING C17 C33 ? bmse000763 1 35 covalent SING C17 H57 ? bmse000763 1 36 covalent SING C18 C26 ? bmse000763 1 37 covalent SING C18 C34 ? bmse000763 1 38 covalent SING C18 H58 ? bmse000763 1 39 covalent SING C19 C27 ? bmse000763 1 40 covalent SING C19 C35 ? bmse000763 1 41 covalent SING C19 H59 ? bmse000763 1 42 covalent SING C20 C28 ? bmse000763 1 43 covalent SING C20 C36 ? bmse000763 1 44 covalent SING C20 H60 ? bmse000763 1 45 covalent SING C21 C25 ? bmse000763 1 46 covalent SING C21 H61 ? bmse000763 1 47 covalent SING C21 H62 ? bmse000763 1 48 covalent SING C22 C26 ? bmse000763 1 49 covalent SING C22 H63 ? bmse000763 1 50 covalent SING C22 H64 ? bmse000763 1 51 covalent SING C23 C27 ? bmse000763 1 52 covalent SING C23 H65 ? bmse000763 1 53 covalent SING C23 H66 ? bmse000763 1 54 covalent SING C24 C28 ? bmse000763 1 55 covalent SING C24 H67 ? bmse000763 1 56 covalent SING C24 H68 ? bmse000763 1 57 covalent SING C25 H69 ? bmse000763 1 58 covalent SING C25 H70 ? bmse000763 1 59 covalent SING C26 H71 ? bmse000763 1 60 covalent SING C26 H72 ? bmse000763 1 61 covalent SING C27 H73 ? bmse000763 1 62 covalent SING C27 H74 ? bmse000763 1 63 covalent SING C28 H75 ? bmse000763 1 64 covalent SING C28 H76 ? bmse000763 1 65 covalent SING C29 C41 ? bmse000763 1 66 covalent SING C29 C45 ? bmse000763 1 67 covalent SING C29 H77 ? bmse000763 1 68 covalent SING C30 C42 ? bmse000763 1 69 covalent SING C30 C46 ? bmse000763 1 70 covalent SING C30 H78 ? bmse000763 1 71 covalent SING C31 C43 ? bmse000763 1 72 covalent SING C31 C47 ? bmse000763 1 73 covalent SING C31 H79 ? bmse000763 1 74 covalent SING C32 C44 ? bmse000763 1 75 covalent SING C32 C48 ? bmse000763 1 76 covalent SING C32 H80 ? bmse000763 1 77 covalent SING C33 C38 ? bmse000763 1 78 covalent SING C33 H83 ? bmse000763 1 79 covalent SING C33 H84 ? bmse000763 1 80 covalent SING C34 C37 ? bmse000763 1 81 covalent SING C34 H81 ? bmse000763 1 82 covalent SING C34 H82 ? bmse000763 1 83 covalent SING C35 C39 ? bmse000763 1 84 covalent SING C35 H85 ? bmse000763 1 85 covalent SING C35 H86 ? bmse000763 1 86 covalent SING C36 C40 ? bmse000763 1 87 covalent SING C36 H87 ? bmse000763 1 88 covalent SING C36 H88 ? bmse000763 1 89 covalent SING C37 C49 ? bmse000763 1 90 covalent SING C37 H89 ? bmse000763 1 91 covalent SING C38 C50 ? bmse000763 1 92 covalent SING C38 H90 ? bmse000763 1 93 covalent SING C39 C51 ? bmse000763 1 94 covalent SING C39 H91 ? bmse000763 1 95 covalent SING C40 C52 ? bmse000763 1 96 covalent SING C40 H92 ? bmse000763 1 97 covalent SING C45 H93 ? bmse000763 1 98 covalent SING C45 H94 ? bmse000763 1 99 covalent SING C45 H95 ? bmse000763 1 100 covalent SING C46 H96 ? bmse000763 1 101 covalent SING C46 H97 ? bmse000763 1 102 covalent SING C46 H98 ? bmse000763 1 103 covalent SING C47 H99 ? bmse000763 1 104 covalent SING C47 H100 ? bmse000763 1 105 covalent SING C47 H101 ? bmse000763 1 106 covalent SING C48 H102 ? bmse000763 1 107 covalent SING C48 H103 ? bmse000763 1 108 covalent SING C48 H104 ? bmse000763 1 109 covalent SING C49 H105 ? bmse000763 1 110 covalent SING C49 H106 ? bmse000763 1 111 covalent SING C49 H107 ? bmse000763 1 112 covalent SING C50 H108 ? bmse000763 1 113 covalent SING C50 H109 ? bmse000763 1 114 covalent SING C50 H110 ? bmse000763 1 115 covalent SING C51 H111 ? bmse000763 1 116 covalent SING C51 H112 ? bmse000763 1 117 covalent SING C51 H113 ? bmse000763 1 118 covalent SING C52 H114 ? bmse000763 1 119 covalent SING C52 H115 ? bmse000763 1 120 covalent SING C52 H116 ? bmse000763 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677889 sid ? nonactin ? "matching entry" ? bmse000763 1 yes PubChem 72519 cid ? nonactin ? "matching entry" ? bmse000763 1 yes CAS 6833-84-7 ? ? nonactin ? "matching entry" ? bmse000763 1 yes PubChem 214784 sid ? nonactin ? "matching entry" ? bmse000763 1 yes MMCD cq_07842 ? ? nonactin ? "matching entry" ? bmse000763 1 no PubChem 85371449 sid ? nonactin ? "matching entry" ? bmse000763 1 no PubChem 57652504 sid ? nonactin ? "matching entry" ? bmse000763 1 no PubChem 13367 sid ? nonactin ? "matching entry" ? bmse000763 1 no PubChem 105808 sid ? nonactin ? "matching entry" ? bmse000763 1 no "CAS Registry" 6833-84-7 "registry number" ? nonactin ? "matching entry" ? bmse000763 1 no Sigma-Aldrich 74155_SIGMA ? ? nonactin ? "matching entry" ? bmse000763 1 no ChEBI CHEBI:172334 ? ? nonactin ? "matching entry" ? bmse000763 1 no ChemIDplus 006833847 ? ? nonactin ? "matching entry" ? bmse000763 1 no EINECS 229-911-3 ? ? nonactin ? "matching entry" ? bmse000763 1 no KEGG C11186 "compound ID" ? nonactin ? "matching entry" ? bmse000763 1 no "Beilstein Handbook Reference" 5-19-12-00751 ? ? nonactin ? "matching entry" ? bmse000763 1 no DTP/NCI 56409 ? ? nonactin ? "matching entry" ? bmse000763 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000763 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000763 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 nonactin "natural abundance" 1 $nonactin ? Solute 100 ? ? mM ? sigma/aldrich nonactin ? bmse000763 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000763 1 3 TMS ? ? ? ? Reference 1 ? ? % ? ? ? ? bmse000763 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000763 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse000763 1 temperature 298 ? K bmse000763 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000763 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000763 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000763 1 Processing bmse000763 1 "Data analysis" bmse000763 1 "Peak picking" bmse000763 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000763 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000763 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000763 2 "Peak picking" bmse000763 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000763 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000763 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000763 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000763 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000763 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000763 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000763 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000763 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000763 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000763 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/nonactin/nmr/bmse000763/1H/ "Time-domain (raw spectral data)" ? bmse000763 1 1 standards/nonactin/nmr/bmse000763/spectra_png/1H.png "Spectral image" ? bmse000763 1 2 standards/nonactin/nmr/bmse000763/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000763 1 2 standards/nonactin/nmr/bmse000763/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000763 1 3 standards/nonactin/nmr/bmse000763/13C/ "Time-domain (raw spectral data)" ? bmse000763 1 3 standards/nonactin/nmr/bmse000763/spectra_png/13C.png "Spectral image" ? bmse000763 1 4 standards/nonactin/nmr/bmse000763/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000763 1 4 standards/nonactin/nmr/bmse000763/spectra_png/DEPT_90.png "Spectral image" ? bmse000763 1 5 standards/nonactin/nmr/bmse000763/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000763 1 5 standards/nonactin/nmr/bmse000763/spectra_png/DEPT_135.png "Spectral image" ? bmse000763 1 6 standards/nonactin/nmr/bmse000763/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000763 1 6 standards/nonactin/nmr/bmse000763/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000763 1 7 standards/nonactin/nmr/bmse000763/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000763 1 7 standards/nonactin/nmr/bmse000763/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000763 1 8 standards/nonactin/nmr/bmse000763/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000763 1 8 standards/nonactin/nmr/bmse000763/spectra_png/HH_COSY.png "Spectral image" ? bmse000763 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000763 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000763 1 C 13 TMS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000763 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000763 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000763 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000763 1 3 "1D 13C" 1 $sample_1 bmse000763 1 4 "1D DEPT90" 1 $sample_1 bmse000763 1 5 "1D DEPT135" 1 $sample_1 bmse000763 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000763 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000763 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000763 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000763 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C13 C 13 80.008 ? ? 1 ? ? ? C13 ? bmse000763 1 2 1 1 1 C14 C 13 80.008 ? ? 1 ? ? ? C14 ? bmse000763 1 3 1 1 1 C15 C 13 80.008 ? ? 1 ? ? ? C15 ? bmse000763 1 4 1 1 1 C16 C 13 80.008 ? ? 1 ? ? ? C16 ? bmse000763 1 5 1 1 1 C17 C 13 76.334 ? ? 1 ? ? ? C17 ? bmse000763 1 6 1 1 1 C18 C 13 76.334 ? ? 1 ? ? ? C18 ? bmse000763 1 7 1 1 1 C19 C 13 76.334 ? ? 1 ? ? ? C19 ? bmse000763 1 8 1 1 1 C20 C 13 76.334 ? ? 1 ? ? ? C20 ? bmse000763 1 9 1 1 1 C21 C 13 28.123 ? ? 1 ? ? ? C21 ? bmse000763 1 10 1 1 1 C22 C 13 28.123 ? ? 1 ? ? ? C22 ? bmse000763 1 11 1 1 1 C23 C 13 28.123 ? ? 1 ? ? ? C23 ? bmse000763 1 12 1 1 1 C24 C 13 28.123 ? ? 1 ? ? ? C24 ? bmse000763 1 13 1 1 1 C25 C 13 31.342 ? ? 1 ? ? ? C25 ? bmse000763 1 14 1 1 1 C26 C 13 31.342 ? ? 1 ? ? ? C26 ? bmse000763 1 15 1 1 1 C27 C 13 31.342 ? ? 1 ? ? ? C27 ? bmse000763 1 16 1 1 1 C28 C 13 31.342 ? ? 1 ? ? ? C28 ? bmse000763 1 17 1 1 1 C29 C 13 45.229 ? ? 1 ? ? ? C29 ? bmse000763 1 18 1 1 1 C30 C 13 45.229 ? ? 1 ? ? ? C30 ? bmse000763 1 19 1 1 1 C31 C 13 45.229 ? ? 1 ? ? ? C31 ? bmse000763 1 20 1 1 1 C32 C 13 45.229 ? ? 1 ? ? ? C32 ? bmse000763 1 21 1 1 1 C33 C 13 42.208 ? ? 1 ? ? ? C33 ? bmse000763 1 22 1 1 1 C34 C 13 42.208 ? ? 1 ? ? ? C34 ? bmse000763 1 23 1 1 1 C35 C 13 42.208 ? ? 1 ? ? ? C35 ? bmse000763 1 24 1 1 1 C36 C 13 42.208 ? ? 1 ? ? ? C36 ? bmse000763 1 25 1 1 1 C37 C 13 69.033 ? ? 1 ? ? ? C37 ? bmse000763 1 26 1 1 1 C38 C 13 69.033 ? ? 1 ? ? ? C38 ? bmse000763 1 27 1 1 1 C39 C 13 69.033 ? ? 1 ? ? ? C39 ? bmse000763 1 28 1 1 1 C40 C 13 69.033 ? ? 1 ? ? ? C40 ? bmse000763 1 29 1 1 1 C41 C 13 174.274 ? ? 1 ? ? ? C41 ? bmse000763 1 30 1 1 1 C42 C 13 174.274 ? ? 1 ? ? ? C42 ? bmse000763 1 31 1 1 1 C43 C 13 174.274 ? ? 1 ? ? ? C43 ? bmse000763 1 32 1 1 1 C44 C 13 174.274 ? ? 1 ? ? ? C44 ? bmse000763 1 33 1 1 1 C45 C 13 12.853 ? ? 1 ? ? ? C45 ? bmse000763 1 34 1 1 1 C46 C 13 12.853 ? ? 1 ? ? ? C46 ? bmse000763 1 35 1 1 1 C47 C 13 12.853 ? ? 1 ? ? ? C47 ? bmse000763 1 36 1 1 1 C48 C 13 12.853 ? ? 1 ? ? ? C48 ? bmse000763 1 37 1 1 1 C49 C 13 20.489 ? ? 1 ? ? ? C49 ? bmse000763 1 38 1 1 1 C50 C 13 20.489 ? ? 1 ? ? ? C50 ? bmse000763 1 39 1 1 1 C51 C 13 20.489 ? ? 1 ? ? ? C51 ? bmse000763 1 40 1 1 1 C52 C 13 20.489 ? ? 1 ? ? ? C52 ? bmse000763 1 41 1 1 1 H53 H 1 4.008 ? ? 1 ? ? ? H53 ? bmse000763 1 42 1 1 1 H54 H 1 4.008 ? ? 1 ? ? ? H54 ? bmse000763 1 43 1 1 1 H55 H 1 4.008 ? ? 1 ? ? ? H55 ? bmse000763 1 44 1 1 1 H56 H 1 4.008 ? ? 1 ? ? ? H56 ? bmse000763 1 45 1 1 1 H57 H 1 3.846 ? ? 1 ? ? ? H57 ? bmse000763 1 46 1 1 1 H58 H 1 3.846 ? ? 1 ? ? ? H58 ? bmse000763 1 47 1 1 1 H59 H 1 3.846 ? ? 1 ? ? ? H59 ? bmse000763 1 48 1 1 1 H60 H 1 3.846 ? ? 1 ? ? ? H60 ? bmse000763 1 49 1 1 1 H61 H 1 1.611 ? ? 4 ? ? ? H61 ? bmse000763 1 50 1 1 1 H61 H 1 1.953 ? ? 4 ? ? ? H61 ? bmse000763 1 51 1 1 1 H62 H 1 1.611 ? ? 4 ? ? ? H62 ? bmse000763 1 52 1 1 1 H62 H 1 1.953 ? ? 4 ? ? ? H62 ? bmse000763 1 53 1 1 1 H63 H 1 1.611 ? ? 4 ? ? ? H63 ? bmse000763 1 54 1 1 1 H63 H 1 1.953 ? ? 4 ? ? ? H63 ? bmse000763 1 55 1 1 1 H64 H 1 1.611 ? ? 4 ? ? ? H64 ? bmse000763 1 56 1 1 1 H64 H 1 1.953 ? ? 4 ? ? ? H64 ? bmse000763 1 57 1 1 1 H65 H 1 1.611 ? ? 4 ? ? ? H65 ? bmse000763 1 58 1 1 1 H65 H 1 1.953 ? ? 4 ? ? ? H65 ? bmse000763 1 59 1 1 1 H66 H 1 1.611 ? ? 4 ? ? ? H66 ? bmse000763 1 60 1 1 1 H66 H 1 1.953 ? ? 4 ? ? ? H66 ? bmse000763 1 61 1 1 1 H67 H 1 1.611 ? ? 4 ? ? ? H67 ? bmse000763 1 62 1 1 1 H67 H 1 1.953 ? ? 4 ? ? ? H67 ? bmse000763 1 63 1 1 1 H68 H 1 1.611 ? ? 4 ? ? ? H68 ? bmse000763 1 64 1 1 1 H68 H 1 1.953 ? ? 4 ? ? ? H68 ? bmse000763 1 65 1 1 1 H69 H 1 1.953 ? ? 4 ? ? ? H69 ? bmse000763 1 66 1 1 1 H69 H 1 1.490 ? ? 4 ? ? ? H69 ? bmse000763 1 67 1 1 1 H70 H 1 1.953 ? ? 4 ? ? ? H70 ? bmse000763 1 68 1 1 1 H70 H 1 1.491 ? ? 4 ? ? ? H70 ? bmse000763 1 69 1 1 1 H71 H 1 1.953 ? ? 4 ? ? ? H71 ? bmse000763 1 70 1 1 1 H71 H 1 1.492 ? ? 4 ? ? ? H71 ? bmse000763 1 71 1 1 1 H72 H 1 1.953 ? ? 4 ? ? ? H72 ? bmse000763 1 72 1 1 1 H72 H 1 1.493 ? ? 4 ? ? ? H72 ? bmse000763 1 73 1 1 1 H73 H 1 1.953 ? ? 4 ? ? ? H73 ? bmse000763 1 74 1 1 1 H73 H 1 1.494 ? ? 4 ? ? ? H73 ? bmse000763 1 75 1 1 1 H74 H 1 1.953 ? ? 4 ? ? ? H74 ? bmse000763 1 76 1 1 1 H74 H 1 1.495 ? ? 4 ? ? ? H74 ? bmse000763 1 77 1 1 1 H75 H 1 1.953 ? ? 4 ? ? ? H75 ? bmse000763 1 78 1 1 1 H75 H 1 1.496 ? ? 4 ? ? ? H75 ? bmse000763 1 79 1 1 1 H76 H 1 1.953 ? ? 4 ? ? ? H76 ? bmse000763 1 80 1 1 1 H76 H 1 1.497 ? ? 4 ? ? ? H76 ? bmse000763 1 81 1 1 1 H77 H 1 2.497 ? ? 1 ? ? ? H77 ? bmse000763 1 82 1 1 1 H78 H 1 2.497 ? ? 1 ? ? ? H78 ? bmse000763 1 83 1 1 1 H79 H 1 2.497 ? ? 1 ? ? ? H79 ? bmse000763 1 84 1 1 1 H80 H 1 2.497 ? ? 1 ? ? ? H80 ? bmse000763 1 85 1 1 1 H81 H 1 1.754 ? ? 1 ? ? ? H81 ? bmse000763 1 86 1 1 1 H82 H 1 1.754 ? ? 1 ? ? ? H82 ? bmse000763 1 87 1 1 1 H83 H 1 1.754 ? ? 1 ? ? ? H83 ? bmse000763 1 88 1 1 1 H84 H 1 1.754 ? ? 1 ? ? ? H84 ? bmse000763 1 89 1 1 1 H85 H 1 1.754 ? ? 1 ? ? ? H85 ? bmse000763 1 90 1 1 1 H86 H 1 1.754 ? ? 1 ? ? ? H86 ? bmse000763 1 91 1 1 1 H87 H 1 1.754 ? ? 1 ? ? ? H87 ? bmse000763 1 92 1 1 1 H88 H 1 1.754 ? ? 1 ? ? ? H88 ? bmse000763 1 93 1 1 1 H89 H 1 4.965 ? ? 1 ? ? ? H89 ? bmse000763 1 94 1 1 1 H90 H 1 4.965 ? ? 1 ? ? ? H90 ? bmse000763 1 95 1 1 1 H91 H 1 4.965 ? ? 1 ? ? ? H91 ? bmse000763 1 96 1 1 1 H92 H 1 4.965 ? ? 1 ? ? ? H92 ? bmse000763 1 97 1 1 1 H93 H 1 1.082 ? ? 1 ? ? ? H93 ? bmse000763 1 98 1 1 1 H94 H 1 1.082 ? ? 1 ? ? ? H94 ? bmse000763 1 99 1 1 1 H95 H 1 1.082 ? ? 1 ? ? ? H95 ? bmse000763 1 100 1 1 1 H96 H 1 1.082 ? ? 1 ? ? ? H96 ? bmse000763 1 101 1 1 1 H97 H 1 1.082 ? ? 1 ? ? ? H97 ? bmse000763 1 102 1 1 1 H98 H 1 1.082 ? ? 1 ? ? ? H98 ? bmse000763 1 103 1 1 1 H99 H 1 1.082 ? ? 1 ? ? ? H99 ? bmse000763 1 104 1 1 1 H100 H 1 1.082 ? ? 1 ? ? ? H100 ? bmse000763 1 105 1 1 1 H101 H 1 1.082 ? ? 1 ? ? ? H101 ? bmse000763 1 106 1 1 1 H102 H 1 1.082 ? ? 1 ? ? ? H102 ? bmse000763 1 107 1 1 1 H103 H 1 1.082 ? ? 1 ? ? ? H103 ? bmse000763 1 108 1 1 1 H104 H 1 1.082 ? ? 1 ? ? ? H104 ? bmse000763 1 109 1 1 1 H105 H 1 1.225 ? ? 1 ? ? ? H105 ? bmse000763 1 110 1 1 1 H106 H 1 1.225 ? ? 1 ? ? ? H106 ? bmse000763 1 111 1 1 1 H107 H 1 1.225 ? ? 1 ? ? ? H107 ? bmse000763 1 112 1 1 1 H108 H 1 1.225 ? ? 1 ? ? ? H108 ? bmse000763 1 113 1 1 1 H109 H 1 1.225 ? ? 1 ? ? ? H109 ? bmse000763 1 114 1 1 1 H110 H 1 1.225 ? ? 1 ? ? ? H110 ? bmse000763 1 115 1 1 1 H111 H 1 1.225 ? ? 1 ? ? ? H111 ? bmse000763 1 116 1 1 1 H112 H 1 1.225 ? ? 1 ? ? ? H112 ? bmse000763 1 117 1 1 1 H113 H 1 1.225 ? ? 1 ? ? ? H113 ? bmse000763 1 118 1 1 1 H114 H 1 1.225 ? ? 1 ? ? ? H114 ? bmse000763 1 119 1 1 1 H115 H 1 1.225 ? ? 1 ? ? ? H115 ? bmse000763 1 120 1 1 1 H116 H 1 1.225 ? ? 1 ? ? ? H116 ? bmse000763 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 49 bmse000763 1 1 51 bmse000763 1 1 53 bmse000763 1 1 55 bmse000763 1 1 57 bmse000763 1 1 59 bmse000763 1 1 61 bmse000763 1 1 63 bmse000763 1 2 50 bmse000763 1 2 52 bmse000763 1 2 54 bmse000763 1 2 56 bmse000763 1 2 58 bmse000763 1 2 60 bmse000763 1 2 62 bmse000763 1 2 64 bmse000763 1 2 65 bmse000763 1 2 67 bmse000763 1 2 69 bmse000763 1 2 71 bmse000763 1 2 73 bmse000763 1 2 75 bmse000763 1 2 77 bmse000763 1 2 79 bmse000763 1 3 66 bmse000763 1 4 68 bmse000763 1 5 70 bmse000763 1 6 72 bmse000763 1 7 74 bmse000763 1 8 76 bmse000763 1 9 78 bmse000763 1 10 80 bmse000763 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000763 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000763 1 2 $software_2 ? ? bmse000763 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000763 1 2 ? ? bmse000763 1 3 ? ? bmse000763 1 4 ? ? bmse000763 1 5 ? ? bmse000763 1 6 ? ? bmse000763 1 7 ? ? bmse000763 1 8 ? ? bmse000763 1 9 ? ? bmse000763 1 10 ? ? bmse000763 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000763 1 2 1 0.5 integration bmse000763 1 3 1 0.5 integration bmse000763 1 4 1 0.5 integration bmse000763 1 5 2 0.5 integration bmse000763 1 6 2 0.5 integration bmse000763 1 7 1 0.5 integration bmse000763 1 8 1 0.5 integration bmse000763 1 9 3 0.5 integration bmse000763 1 10 3 0.5 integration bmse000763 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.965 ? ? ? sxt bmse000763 1 2 1 4.008 ? ? ? q bmse000763 1 3 1 3.846 ? ? ? qn bmse000763 1 4 1 2.497 ? ? ? qn bmse000763 1 5 1 1.953 ? ? ? m bmse000763 1 6 1 1.754 ? ? ? m bmse000763 1 7 1 1.611 ? ? ? m bmse000763 1 8 1 1.490 ? ? ? m bmse000763 1 9 1 1.225 ? ? ? d bmse000763 1 10 1 1.082 ? ? ? d bmse000763 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.965 ? ? ? 1 1 1 1 H89 ? bmse000763 1 1 1 ? ? 4.965 ? ? ? 1 1 1 1 H90 ? bmse000763 1 1 1 ? ? 4.965 ? ? ? 1 1 1 1 H91 ? bmse000763 1 1 1 ? ? 4.965 ? ? ? 1 1 1 1 H92 ? bmse000763 1 2 1 ? ? 4.008 ? ? ? 1 1 1 1 H53 ? bmse000763 1 2 1 ? ? 4.008 ? ? ? 1 1 1 1 H54 ? bmse000763 1 2 1 ? ? 4.008 ? ? ? 1 1 1 1 H55 ? bmse000763 1 2 1 ? ? 4.008 ? ? ? 1 1 1 1 H56 ? bmse000763 1 3 1 ? ? 3.846 ? ? ? 1 1 1 1 H57 ? bmse000763 1 3 1 ? ? 3.846 ? ? ? 1 1 1 1 H58 ? bmse000763 1 3 1 ? ? 3.846 ? ? ? 1 1 1 1 H59 ? bmse000763 1 3 1 ? ? 3.846 ? ? ? 1 1 1 1 H60 ? bmse000763 1 4 1 ? ? 2.497 ? ? ? 1 1 1 1 H77 ? bmse000763 1 4 1 ? ? 2.497 ? ? ? 1 1 1 1 H78 ? bmse000763 1 4 1 ? ? 2.497 ? ? ? 1 1 1 1 H79 ? bmse000763 1 4 1 ? ? 2.497 ? ? ? 1 1 1 1 H80 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H61 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H62 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H63 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H64 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H65 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H66 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H67 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H68 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H69 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H70 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H71 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H72 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H73 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H74 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H75 ? bmse000763 1 5 1 ? ? 1.953 ? ? ? 1 1 1 1 H76 ? bmse000763 1 6 1 ? ? 1.754 ? ? ? 1 1 1 1 H81 ? bmse000763 1 6 1 ? ? 1.754 ? ? ? 1 1 1 1 H82 ? bmse000763 1 6 1 ? ? 1.754 ? ? ? 1 1 1 1 H83 ? bmse000763 1 6 1 ? ? 1.754 ? ? ? 1 1 1 1 H84 ? bmse000763 1 6 1 ? ? 1.754 ? ? ? 1 1 1 1 H85 ? bmse000763 1 6 1 ? ? 1.754 ? ? ? 1 1 1 1 H86 ? bmse000763 1 6 1 ? ? 1.754 ? ? ? 1 1 1 1 H87 ? bmse000763 1 6 1 ? ? 1.754 ? ? ? 1 1 1 1 H88 ? bmse000763 1 7 1 ? ? 1.611 ? ? ? 1 1 1 1 H61 ? bmse000763 1 7 1 ? ? 1.611 ? ? ? 1 1 1 1 H62 ? bmse000763 1 7 1 ? ? 1.611 ? ? ? 1 1 1 1 H63 ? bmse000763 1 7 1 ? ? 1.611 ? ? ? 1 1 1 1 H64 ? bmse000763 1 7 1 ? ? 1.611 ? ? ? 1 1 1 1 H65 ? bmse000763 1 7 1 ? ? 1.611 ? ? ? 1 1 1 1 H66 ? bmse000763 1 7 1 ? ? 1.611 ? ? ? 1 1 1 1 H67 ? bmse000763 1 7 1 ? ? 1.611 ? ? ? 1 1 1 1 H68 ? bmse000763 1 8 1 ? ? 1.490 ? ? ? 1 1 1 1 H69 ? bmse000763 1 8 1 ? ? 1.490 ? ? ? 1 1 1 1 H70 ? bmse000763 1 8 1 ? ? 1.490 ? ? ? 1 1 1 1 H71 ? bmse000763 1 8 1 ? ? 1.490 ? ? ? 1 1 1 1 H72 ? bmse000763 1 8 1 ? ? 1.490 ? ? ? 1 1 1 1 H73 ? bmse000763 1 8 1 ? ? 1.490 ? ? ? 1 1 1 1 H74 ? bmse000763 1 8 1 ? ? 1.490 ? ? ? 1 1 1 1 H75 ? bmse000763 1 8 1 ? ? 1.490 ? ? ? 1 1 1 1 H76 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H105 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H106 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H107 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H108 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H109 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H110 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H111 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H112 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H113 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H114 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H115 ? bmse000763 1 9 1 ? ? 1.225 ? ? ? 1 1 1 1 H116 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H100 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H101 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H102 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H103 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H104 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H93 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H94 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H95 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H96 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H97 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H98 ? bmse000763 1 10 1 ? ? 1.082 ? ? ? 1 1 1 1 H99 ? bmse000763 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000763 1 2 ? ? bmse000763 1 3 ? ? bmse000763 1 4 ? ? bmse000763 1 5 ? ? bmse000763 1 6 ? ? bmse000763 1 7 ? ? bmse000763 1 8 ? ? bmse000763 1 9 ? ? bmse000763 1 10 ? ? bmse000763 1 11 ? ? bmse000763 1 12 ? ? bmse000763 1 13 ? ? bmse000763 1 14 ? ? bmse000763 1 15 ? ? bmse000763 1 16 ? ? bmse000763 1 17 ? ? bmse000763 1 18 ? ? bmse000763 1 19 ? ? bmse000763 1 20 ? ? bmse000763 1 21 ? ? bmse000763 1 22 ? ? bmse000763 1 23 ? ? bmse000763 1 24 ? ? bmse000763 1 25 ? ? bmse000763 1 26 ? ? bmse000763 1 27 ? ? bmse000763 1 28 ? ? bmse000763 1 29 ? ? bmse000763 1 30 ? ? bmse000763 1 31 ? ? bmse000763 1 32 ? ? bmse000763 1 33 ? ? bmse000763 1 34 ? ? bmse000763 1 35 ? ? bmse000763 1 36 ? ? bmse000763 1 37 ? ? bmse000763 1 38 ? ? bmse000763 1 39 ? ? bmse000763 1 40 ? ? bmse000763 1 41 ? ? bmse000763 1 42 ? ? bmse000763 1 43 ? ? bmse000763 1 44 ? ? bmse000763 1 45 ? ? bmse000763 1 46 ? ? bmse000763 1 47 ? ? bmse000763 1 48 ? ? bmse000763 1 49 ? ? bmse000763 1 50 ? ? bmse000763 1 51 ? ? bmse000763 1 52 ? ? bmse000763 1 53 ? ? bmse000763 1 54 ? ? bmse000763 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.709 ? Height bmse000763 1 2 5.351 ? Height bmse000763 1 3 5.547 ? Height bmse000763 1 4 3.041 ? Height bmse000763 1 5 3.805 ? Height bmse000763 1 6 10.700 ? Height bmse000763 1 7 10.379 ? Height bmse000763 1 8 3.751 ? Height bmse000763 1 9 1.783 ? Height bmse000763 1 10 6.488 ? Height bmse000763 1 11 9.456 ? Height bmse000763 1 12 6.654 ? Height bmse000763 1 13 2.051 ? Height bmse000763 1 14 1.772 ? Height bmse000763 1 15 7.387 ? Height bmse000763 1 16 10.940 ? Height bmse000763 1 17 7.403 ? Height bmse000763 1 18 1.857 ? Height bmse000763 1 19 1.286 ? Height bmse000763 1 20 3.888 ? Height bmse000763 1 21 6.061 ? Height bmse000763 1 22 6.736 ? Height bmse000763 1 23 5.804 ? Height bmse000763 1 24 6.583 ? Height bmse000763 1 25 5.475 ? Height bmse000763 1 26 5.932 ? Height bmse000763 1 27 6.694 ? Height bmse000763 1 28 5.046 ? Height bmse000763 1 29 1.809 ? Height bmse000763 1 30 1.536 ? Height bmse000763 1 31 2.960 ? Height bmse000763 1 32 7.844 ? Height bmse000763 1 33 11.020 ? Height bmse000763 1 34 10.408 ? Height bmse000763 1 35 10.515 ? Height bmse000763 1 36 11.621 ? Height bmse000763 1 37 8.017 ? Height bmse000763 1 38 3.551 ? Height bmse000763 1 39 2.026 ? Height bmse000763 1 40 7.246 ? Height bmse000763 1 41 7.803 ? Height bmse000763 1 42 7.021 ? Height bmse000763 1 43 4.744 ? Height bmse000763 1 44 2.808 ? Height bmse000763 1 45 2.673 ? Height bmse000763 1 46 5.106 ? Height bmse000763 1 47 5.056 ? Height bmse000763 1 48 6.740 ? Height bmse000763 1 49 4.479 ? Height bmse000763 1 50 1.661 ? Height bmse000763 1 51 52.717 ? Height bmse000763 1 52 52.591 ? Height bmse000763 1 53 52.545 ? Height bmse000763 1 54 50.540 ? Height bmse000763 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.982 ? bmse000763 1 2 1 4.969 ? bmse000763 1 3 1 4.956 ? bmse000763 1 4 1 4.944 ? bmse000763 1 5 1 4.029 ? bmse000763 1 6 1 4.013 ? bmse000763 1 7 1 4.000 ? bmse000763 1 8 1 3.985 ? bmse000763 1 9 1 3.870 ? bmse000763 1 10 1 3.857 ? bmse000763 1 11 1 3.844 ? bmse000763 1 12 1 3.832 ? bmse000763 1 13 1 3.818 ? bmse000763 1 14 1 2.524 ? bmse000763 1 15 1 2.511 ? bmse000763 1 16 1 2.496 ? bmse000763 1 17 1 2.481 ? bmse000763 1 18 1 2.468 ? bmse000763 1 19 1 2.021 ? bmse000763 1 20 1 2.004 ? bmse000763 1 21 1 1.993 ? bmse000763 1 22 1 1.980 ? bmse000763 1 23 1 1.969 ? bmse000763 1 24 1 1.958 ? bmse000763 1 25 1 1.945 ? bmse000763 1 26 1 1.932 ? bmse000763 1 27 1 1.921 ? bmse000763 1 28 1 1.905 ? bmse000763 1 29 1 1.890 ? bmse000763 1 30 1 1.803 ? bmse000763 1 31 1 1.789 ? bmse000763 1 32 1 1.775 ? bmse000763 1 33 1 1.761 ? bmse000763 1 34 1 1.754 ? bmse000763 1 35 1 1.749 ? bmse000763 1 36 1 1.742 ? bmse000763 1 37 1 1.728 ? bmse000763 1 38 1 1.714 ? bmse000763 1 39 1 1.701 ? bmse000763 1 40 1 1.617 ? bmse000763 1 41 1 1.611 ? bmse000763 1 42 1 1.600 ? bmse000763 1 43 1 1.589 ? bmse000763 1 44 1 1.575 ? bmse000763 1 45 1 1.520 ? bmse000763 1 46 1 1.504 ? bmse000763 1 47 1 1.497 ? bmse000763 1 48 1 1.482 ? bmse000763 1 49 1 1.468 ? bmse000763 1 50 1 1.451 ? bmse000763 1 51 1 1.230 ? bmse000763 1 52 1 1.217 ? bmse000763 1 53 1 1.087 ? bmse000763 1 54 1 1.073 ? bmse000763 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000763 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000763 2 2 $software_2 ? ? bmse000763 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000763 2 2 ? ? bmse000763 2 3 ? ? bmse000763 2 4 ? ? bmse000763 2 5 ? ? bmse000763 2 6 ? ? bmse000763 2 7 ? ? bmse000763 2 8 ? ? bmse000763 2 9 ? ? bmse000763 2 10 ? ? bmse000763 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 174.274 ? ? ? ? bmse000763 2 2 1 80.008 ? ? ? ? bmse000763 2 3 1 76.334 ? ? ? ? bmse000763 2 4 1 69.033 ? ? ? ? bmse000763 2 5 1 45.229 ? ? ? ? bmse000763 2 6 1 42.208 ? ? ? ? bmse000763 2 7 1 31.342 ? ? ? ? bmse000763 2 8 1 28.123 ? ? ? ? bmse000763 2 9 1 20.489 ? ? ? ? bmse000763 2 10 1 12.853 ? ? ? ? bmse000763 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 174.274 ? ? ? 1 1 1 1 C41 ? bmse000763 2 1 1 ? ? 174.274 ? ? ? 1 1 1 1 C42 ? bmse000763 2 1 1 ? ? 174.274 ? ? ? 1 1 1 1 C43 ? bmse000763 2 1 1 ? ? 174.274 ? ? ? 1 1 1 1 C44 ? bmse000763 2 2 1 ? ? 80.008 ? ? ? 1 1 1 1 C13 ? bmse000763 2 2 1 ? ? 80.008 ? ? ? 1 1 1 1 C14 ? bmse000763 2 2 1 ? ? 80.008 ? ? ? 1 1 1 1 C15 ? bmse000763 2 2 1 ? ? 80.008 ? ? ? 1 1 1 1 C16 ? bmse000763 2 3 1 ? ? 76.334 ? ? ? 1 1 1 1 C17 ? bmse000763 2 3 1 ? ? 76.334 ? ? ? 1 1 1 1 C18 ? bmse000763 2 3 1 ? ? 76.334 ? ? ? 1 1 1 1 C19 ? bmse000763 2 3 1 ? ? 76.334 ? ? ? 1 1 1 1 C20 ? bmse000763 2 4 1 ? ? 69.033 ? ? ? 1 1 1 1 C37 ? bmse000763 2 4 1 ? ? 69.033 ? ? ? 1 1 1 1 C38 ? bmse000763 2 4 1 ? ? 69.033 ? ? ? 1 1 1 1 C39 ? bmse000763 2 4 1 ? ? 69.033 ? ? ? 1 1 1 1 C40 ? bmse000763 2 5 1 ? ? 45.229 ? ? ? 1 1 1 1 C29 ? bmse000763 2 5 1 ? ? 45.229 ? ? ? 1 1 1 1 C30 ? bmse000763 2 5 1 ? ? 45.229 ? ? ? 1 1 1 1 C31 ? bmse000763 2 5 1 ? ? 45.229 ? ? ? 1 1 1 1 C32 ? bmse000763 2 6 1 ? ? 42.208 ? ? ? 1 1 1 1 C33 ? bmse000763 2 6 1 ? ? 42.208 ? ? ? 1 1 1 1 C34 ? bmse000763 2 6 1 ? ? 42.208 ? ? ? 1 1 1 1 C35 ? bmse000763 2 6 1 ? ? 42.208 ? ? ? 1 1 1 1 C36 ? bmse000763 2 7 1 ? ? 31.342 ? ? ? 1 1 1 1 C25 ? bmse000763 2 7 1 ? ? 31.342 ? ? ? 1 1 1 1 C26 ? bmse000763 2 7 1 ? ? 31.342 ? ? ? 1 1 1 1 C27 ? bmse000763 2 7 1 ? ? 31.342 ? ? ? 1 1 1 1 C28 ? bmse000763 2 8 1 ? ? 28.123 ? ? ? 1 1 1 1 C21 ? bmse000763 2 8 1 ? ? 28.123 ? ? ? 1 1 1 1 C22 ? bmse000763 2 8 1 ? ? 28.123 ? ? ? 1 1 1 1 C23 ? bmse000763 2 8 1 ? ? 28.123 ? ? ? 1 1 1 1 C24 ? bmse000763 2 9 1 ? ? 20.489 ? ? ? 1 1 1 1 C49 ? bmse000763 2 9 1 ? ? 20.489 ? ? ? 1 1 1 1 C50 ? bmse000763 2 9 1 ? ? 20.489 ? ? ? 1 1 1 1 C51 ? bmse000763 2 9 1 ? ? 20.489 ? ? ? 1 1 1 1 C52 ? bmse000763 2 10 1 ? ? 12.853 ? ? ? 1 1 1 1 C45 ? bmse000763 2 10 1 ? ? 12.853 ? ? ? 1 1 1 1 C46 ? bmse000763 2 10 1 ? ? 12.853 ? ? ? 1 1 1 1 C47 ? bmse000763 2 10 1 ? ? 12.853 ? ? ? 1 1 1 1 C48 ? bmse000763 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000763 2 2 ? ? bmse000763 2 3 ? ? bmse000763 2 4 ? ? bmse000763 2 5 ? ? bmse000763 2 6 ? ? bmse000763 2 7 ? ? bmse000763 2 8 ? ? bmse000763 2 9 ? ? bmse000763 2 10 ? ? bmse000763 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.587 ? Height bmse000763 2 2 12.657 ? Height bmse000763 2 3 10.973 ? Height bmse000763 2 4 11.848 ? Height bmse000763 2 5 13.884 ? Height bmse000763 2 6 10.626 ? Height bmse000763 2 7 16.176 ? Height bmse000763 2 8 11.876 ? Height bmse000763 2 9 15.370 ? Height bmse000763 2 10 12.981 ? Height bmse000763 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 174.276 ? bmse000763 2 2 1 80.017 ? bmse000763 2 3 1 76.349 ? bmse000763 2 4 1 69.049 ? bmse000763 2 5 1 45.243 ? bmse000763 2 6 1 42.221 ? bmse000763 2 7 1 31.354 ? bmse000763 2 8 1 28.124 ? bmse000763 2 9 1 20.496 ? bmse000763 2 10 1 12.865 ? bmse000763 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000763 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000763 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000763 3 2 ? ? bmse000763 3 3 ? ? bmse000763 3 4 ? ? bmse000763 3 5 ? ? bmse000763 3 6 ? ? bmse000763 3 7 ? ? bmse000763 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 80.044 ? ? ? ? bmse000763 3 2 1 80.007 ? ? ? ? bmse000763 3 3 1 76.364 ? ? ? ? bmse000763 3 4 1 76.340 ? ? ? ? bmse000763 3 5 1 69.060 ? ? ? ? bmse000763 3 6 1 69.041 ? ? ? ? bmse000763 3 7 1 45.246 ? ? ? ? bmse000763 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 80.044 ? ? ? 1 1 1 1 C13 ? bmse000763 3 1 1 ? ? 80.044 ? ? ? 1 1 1 1 C14 ? bmse000763 3 1 1 ? ? 80.044 ? ? ? 1 1 1 1 C15 ? bmse000763 3 1 1 ? ? 80.044 ? ? ? 1 1 1 1 C16 ? bmse000763 3 2 1 ? ? 80.007 ? ? ? 1 1 1 1 C13 ? bmse000763 3 2 1 ? ? 80.007 ? ? ? 1 1 1 1 C14 ? bmse000763 3 2 1 ? ? 80.007 ? ? ? 1 1 1 1 C15 ? bmse000763 3 2 1 ? ? 80.007 ? ? ? 1 1 1 1 C16 ? bmse000763 3 3 1 ? ? 76.364 ? ? ? 1 1 1 1 C17 ? bmse000763 3 3 1 ? ? 76.364 ? ? ? 1 1 1 1 C18 ? bmse000763 3 3 1 ? ? 76.364 ? ? ? 1 1 1 1 C19 ? bmse000763 3 3 1 ? ? 76.364 ? ? ? 1 1 1 1 C20 ? bmse000763 3 4 1 ? ? 76.340 ? ? ? 1 1 1 1 C17 ? bmse000763 3 4 1 ? ? 76.340 ? ? ? 1 1 1 1 C18 ? bmse000763 3 4 1 ? ? 76.340 ? ? ? 1 1 1 1 C19 ? bmse000763 3 4 1 ? ? 76.340 ? ? ? 1 1 1 1 C20 ? bmse000763 3 5 1 ? ? 69.060 ? ? ? 1 1 1 1 C37 ? bmse000763 3 5 1 ? ? 69.060 ? ? ? 1 1 1 1 C38 ? bmse000763 3 5 1 ? ? 69.060 ? ? ? 1 1 1 1 C39 ? bmse000763 3 5 1 ? ? 69.060 ? ? ? 1 1 1 1 C40 ? bmse000763 3 6 1 ? ? 69.041 ? ? ? 1 1 1 1 C37 ? bmse000763 3 6 1 ? ? 69.041 ? ? ? 1 1 1 1 C38 ? bmse000763 3 6 1 ? ? 69.041 ? ? ? 1 1 1 1 C39 ? bmse000763 3 6 1 ? ? 69.041 ? ? ? 1 1 1 1 C40 ? bmse000763 3 7 1 ? ? 45.246 ? ? ? 1 1 1 1 C29 ? bmse000763 3 7 1 ? ? 45.246 ? ? ? 1 1 1 1 C30 ? bmse000763 3 7 1 ? ? 45.246 ? ? ? 1 1 1 1 C31 ? bmse000763 3 7 1 ? ? 45.246 ? ? ? 1 1 1 1 C32 ? bmse000763 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000763 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000763 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000763 4 2 ? ? bmse000763 4 3 ? ? bmse000763 4 4 ? ? bmse000763 4 5 ? ? bmse000763 4 6 ? ? bmse000763 4 7 ? ? bmse000763 4 8 ? ? bmse000763 4 9 ? ? bmse000763 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 80.024 ? positive ? ? bmse000763 4 2 1 76.352 ? positive ? ? bmse000763 4 3 1 69.051 ? positive ? ? bmse000763 4 4 1 45.246 ? positive ? ? bmse000763 4 5 1 42.225 ? ? ? ? bmse000763 4 6 1 31.359 ? ? ? ? bmse000763 4 7 1 28.140 ? ? ? ? bmse000763 4 8 1 20.505 ? positive ? ? bmse000763 4 9 1 12.871 ? positive ? ? bmse000763 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 80.024 ? ? ? 1 1 1 1 C13 ? bmse000763 4 1 1 ? ? 80.024 ? ? ? 1 1 1 1 C14 ? bmse000763 4 1 1 ? ? 80.024 ? ? ? 1 1 1 1 C15 ? bmse000763 4 1 1 ? ? 80.024 ? ? ? 1 1 1 1 C16 ? bmse000763 4 2 1 ? ? 76.352 ? ? ? 1 1 1 1 C17 ? bmse000763 4 2 1 ? ? 76.352 ? ? ? 1 1 1 1 C18 ? bmse000763 4 2 1 ? ? 76.352 ? ? ? 1 1 1 1 C19 ? bmse000763 4 2 1 ? ? 76.352 ? ? ? 1 1 1 1 C20 ? bmse000763 4 3 1 ? ? 69.051 ? ? ? 1 1 1 1 C37 ? bmse000763 4 3 1 ? ? 69.051 ? ? ? 1 1 1 1 C38 ? bmse000763 4 3 1 ? ? 69.051 ? ? ? 1 1 1 1 C39 ? bmse000763 4 3 1 ? ? 69.051 ? ? ? 1 1 1 1 C40 ? bmse000763 4 4 1 ? ? 45.246 ? ? ? 1 1 1 1 C29 ? bmse000763 4 4 1 ? ? 45.246 ? ? ? 1 1 1 1 C30 ? bmse000763 4 4 1 ? ? 45.246 ? ? ? 1 1 1 1 C31 ? bmse000763 4 4 1 ? ? 45.246 ? ? ? 1 1 1 1 C32 ? bmse000763 4 5 1 ? ? 42.225 ? ? ? 1 1 1 1 C33 ? bmse000763 4 5 1 ? ? 42.225 ? ? ? 1 1 1 1 C34 ? bmse000763 4 5 1 ? ? 42.225 ? ? ? 1 1 1 1 C35 ? bmse000763 4 5 1 ? ? 42.225 ? ? ? 1 1 1 1 C36 ? bmse000763 4 6 1 ? ? 31.359 ? ? ? 1 1 1 1 C25 ? bmse000763 4 6 1 ? ? 31.359 ? ? ? 1 1 1 1 C26 ? bmse000763 4 6 1 ? ? 31.359 ? ? ? 1 1 1 1 C27 ? bmse000763 4 6 1 ? ? 31.359 ? ? ? 1 1 1 1 C28 ? bmse000763 4 7 1 ? ? 28.140 ? ? ? 1 1 1 1 C21 ? bmse000763 4 7 1 ? ? 28.140 ? ? ? 1 1 1 1 C22 ? bmse000763 4 7 1 ? ? 28.140 ? ? ? 1 1 1 1 C23 ? bmse000763 4 7 1 ? ? 28.140 ? ? ? 1 1 1 1 C24 ? bmse000763 4 8 1 ? ? 20.505 ? ? ? 1 1 1 1 C49 ? bmse000763 4 8 1 ? ? 20.505 ? ? ? 1 1 1 1 C50 ? bmse000763 4 8 1 ? ? 20.505 ? ? ? 1 1 1 1 C51 ? bmse000763 4 8 1 ? ? 20.505 ? ? ? 1 1 1 1 C52 ? bmse000763 4 9 1 ? ? 12.871 ? ? ? 1 1 1 1 C45 ? bmse000763 4 9 1 ? ? 12.871 ? ? ? 1 1 1 1 C46 ? bmse000763 4 9 1 ? ? 12.871 ? ? ? 1 1 1 1 C47 ? bmse000763 4 9 1 ? ? 12.871 ? ? ? 1 1 1 1 C48 ? bmse000763 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000763 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000763 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000763 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000763 5 2 ? ? bmse000763 5 3 ? ? bmse000763 5 4 ? ? bmse000763 5 5 ? ? bmse000763 5 6 ? ? bmse000763 5 7 ? ? bmse000763 5 8 ? ? bmse000763 5 9 ? ? bmse000763 5 10 ? ? bmse000763 5 11 ? ? bmse000763 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.009 ? ? ? 1JCH bmse000763 5 1 2 79.953 ? ? ? 1JCH bmse000763 5 2 1 3.849 ? ? ? 1JCH bmse000763 5 2 2 76.263 ? ? ? 1JCH bmse000763 5 3 1 4.967 ? ? ? 1JCH bmse000763 5 3 2 68.994 ? ? ? 1JCH bmse000763 5 4 1 2.497 ? ? ? 1JCH bmse000763 5 4 2 45.174 ? ? ? 1JCH bmse000763 5 5 1 1.752 ? ? ? 1JCH bmse000763 5 5 2 42.196 ? ? ? 1JCH bmse000763 5 6 1 1.992 ? ? ? 1JCH bmse000763 5 6 2 31.310 ? ? ? 1JCH bmse000763 5 7 1 1.491 ? ? ? 1JCH bmse000763 5 7 2 31.334 ? ? ? 1JCH bmse000763 5 8 1 1.931 ? ? ? 1JCH bmse000763 5 8 2 28.083 ? ? ? 1JCH bmse000763 5 9 1 1.606 ? ? ? 1JCH bmse000763 5 9 2 28.083 ? ? ? 1JCH bmse000763 5 10 1 1.226 ? ? ? 1JCH bmse000763 5 10 2 20.476 ? ? ? 1JCH bmse000763 5 11 1 1.081 ? ? ? 1JCH bmse000763 5 11 2 12.864 ? ? ? 1JCH bmse000763 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.009 ? ? ? 1 1 1 1 H53 ? bmse000763 5 1 1 ? ? 4.009 ? ? ? 1 1 1 1 H54 ? bmse000763 5 1 1 ? ? 4.009 ? ? ? 1 1 1 1 H55 ? bmse000763 5 1 1 ? ? 4.009 ? ? ? 1 1 1 1 H56 ? bmse000763 5 1 2 ? ? 79.953 ? ? ? 1 1 1 1 C13 ? bmse000763 5 1 2 ? ? 79.953 ? ? ? 1 1 1 1 C14 ? bmse000763 5 1 2 ? ? 79.953 ? ? ? 1 1 1 1 C15 ? bmse000763 5 1 2 ? ? 79.953 ? ? ? 1 1 1 1 C16 ? bmse000763 5 2 1 ? ? 3.849 ? ? ? 1 1 1 1 H57 ? bmse000763 5 2 1 ? ? 3.849 ? ? ? 1 1 1 1 H58 ? bmse000763 5 2 1 ? ? 3.849 ? ? ? 1 1 1 1 H59 ? bmse000763 5 2 1 ? ? 3.849 ? ? ? 1 1 1 1 H60 ? bmse000763 5 2 2 ? ? 76.263 ? ? ? 1 1 1 1 C17 ? bmse000763 5 2 2 ? ? 76.263 ? ? ? 1 1 1 1 C18 ? bmse000763 5 2 2 ? ? 76.263 ? ? ? 1 1 1 1 C19 ? bmse000763 5 2 2 ? ? 76.263 ? ? ? 1 1 1 1 C20 ? bmse000763 5 3 1 ? ? 4.967 ? ? ? 1 1 1 1 H89 ? bmse000763 5 3 1 ? ? 4.967 ? ? ? 1 1 1 1 H90 ? bmse000763 5 3 1 ? ? 4.967 ? ? ? 1 1 1 1 H91 ? bmse000763 5 3 1 ? ? 4.967 ? ? ? 1 1 1 1 H92 ? bmse000763 5 3 2 ? ? 68.994 ? ? ? 1 1 1 1 C37 ? bmse000763 5 3 2 ? ? 68.994 ? ? ? 1 1 1 1 C38 ? bmse000763 5 3 2 ? ? 68.994 ? ? ? 1 1 1 1 C39 ? bmse000763 5 3 2 ? ? 68.994 ? ? ? 1 1 1 1 C40 ? bmse000763 5 4 1 ? ? 2.497 ? ? ? 1 1 1 1 H77 ? bmse000763 5 4 1 ? ? 2.497 ? ? ? 1 1 1 1 H78 ? bmse000763 5 4 1 ? ? 2.497 ? ? ? 1 1 1 1 H79 ? bmse000763 5 4 1 ? ? 2.497 ? ? ? 1 1 1 1 H80 ? bmse000763 5 4 2 ? ? 45.174 ? ? ? 1 1 1 1 C29 ? bmse000763 5 4 2 ? ? 45.174 ? ? ? 1 1 1 1 C30 ? bmse000763 5 4 2 ? ? 45.174 ? ? ? 1 1 1 1 C31 ? bmse000763 5 4 2 ? ? 45.174 ? ? ? 1 1 1 1 C32 ? bmse000763 5 5 1 ? ? 1.752 ? ? ? 1 1 1 1 H81 ? bmse000763 5 5 1 ? ? 1.752 ? ? ? 1 1 1 1 H82 ? bmse000763 5 5 1 ? ? 1.752 ? ? ? 1 1 1 1 H83 ? bmse000763 5 5 1 ? ? 1.752 ? ? ? 1 1 1 1 H84 ? bmse000763 5 5 1 ? ? 1.752 ? ? ? 1 1 1 1 H85 ? bmse000763 5 5 1 ? ? 1.752 ? ? ? 1 1 1 1 H86 ? bmse000763 5 5 1 ? ? 1.752 ? ? ? 1 1 1 1 H87 ? bmse000763 5 5 1 ? ? 1.752 ? ? ? 1 1 1 1 H88 ? bmse000763 5 5 2 ? ? 42.196 ? ? ? 1 1 1 1 C33 ? bmse000763 5 5 2 ? ? 42.196 ? ? ? 1 1 1 1 C34 ? bmse000763 5 5 2 ? ? 42.196 ? ? ? 1 1 1 1 C35 ? bmse000763 5 5 2 ? ? 42.196 ? ? ? 1 1 1 1 C36 ? bmse000763 5 6 1 ? ? 1.992 ? ? ? 1 1 1 1 H69 ? bmse000763 5 6 1 ? ? 1.992 ? ? ? 1 1 1 1 H70 ? bmse000763 5 6 1 ? ? 1.992 ? ? ? 1 1 1 1 H71 ? bmse000763 5 6 1 ? ? 1.992 ? ? ? 1 1 1 1 H72 ? bmse000763 5 6 1 ? ? 1.992 ? ? ? 1 1 1 1 H73 ? bmse000763 5 6 1 ? ? 1.992 ? ? ? 1 1 1 1 H74 ? bmse000763 5 6 1 ? ? 1.992 ? ? ? 1 1 1 1 H75 ? bmse000763 5 6 1 ? ? 1.992 ? ? ? 1 1 1 1 H76 ? bmse000763 5 6 2 ? ? 31.310 ? ? ? 1 1 1 1 C25 ? bmse000763 5 6 2 ? ? 31.310 ? ? ? 1 1 1 1 C26 ? bmse000763 5 6 2 ? ? 31.310 ? ? ? 1 1 1 1 C27 ? bmse000763 5 6 2 ? ? 31.310 ? ? ? 1 1 1 1 C28 ? bmse000763 5 7 1 ? ? 1.491 ? ? ? 1 1 1 1 H69 ? bmse000763 5 7 1 ? ? 1.491 ? ? ? 1 1 1 1 H70 ? bmse000763 5 7 1 ? ? 1.491 ? ? ? 1 1 1 1 H71 ? bmse000763 5 7 1 ? ? 1.491 ? ? ? 1 1 1 1 H72 ? bmse000763 5 7 1 ? ? 1.491 ? ? ? 1 1 1 1 H73 ? bmse000763 5 7 1 ? ? 1.491 ? ? ? 1 1 1 1 H74 ? bmse000763 5 7 1 ? ? 1.491 ? ? ? 1 1 1 1 H75 ? bmse000763 5 7 1 ? ? 1.491 ? ? ? 1 1 1 1 H76 ? bmse000763 5 7 2 ? ? 31.334 ? ? ? 1 1 1 1 C25 ? bmse000763 5 7 2 ? ? 31.334 ? ? ? 1 1 1 1 C26 ? bmse000763 5 7 2 ? ? 31.334 ? ? ? 1 1 1 1 C27 ? bmse000763 5 7 2 ? ? 31.334 ? ? ? 1 1 1 1 C28 ? bmse000763 5 8 1 ? ? 1.931 ? ? ? 1 1 1 1 H61 ? bmse000763 5 8 1 ? ? 1.931 ? ? ? 1 1 1 1 H62 ? bmse000763 5 8 1 ? ? 1.931 ? ? ? 1 1 1 1 H63 ? bmse000763 5 8 1 ? ? 1.931 ? ? ? 1 1 1 1 H64 ? bmse000763 5 8 1 ? ? 1.931 ? ? ? 1 1 1 1 H65 ? bmse000763 5 8 1 ? ? 1.931 ? ? ? 1 1 1 1 H66 ? bmse000763 5 8 1 ? ? 1.931 ? ? ? 1 1 1 1 H67 ? bmse000763 5 8 1 ? ? 1.931 ? ? ? 1 1 1 1 H68 ? bmse000763 5 8 2 ? ? 28.083 ? ? ? 1 1 1 1 C21 ? bmse000763 5 8 2 ? ? 28.083 ? ? ? 1 1 1 1 C22 ? bmse000763 5 8 2 ? ? 28.083 ? ? ? 1 1 1 1 C23 ? bmse000763 5 8 2 ? ? 28.083 ? ? ? 1 1 1 1 C24 ? bmse000763 5 9 1 ? ? 1.606 ? ? ? 1 1 1 1 H61 ? bmse000763 5 9 1 ? ? 1.606 ? ? ? 1 1 1 1 H62 ? bmse000763 5 9 1 ? ? 1.606 ? ? ? 1 1 1 1 H63 ? bmse000763 5 9 1 ? ? 1.606 ? ? ? 1 1 1 1 H64 ? bmse000763 5 9 1 ? ? 1.606 ? ? ? 1 1 1 1 H65 ? bmse000763 5 9 1 ? ? 1.606 ? ? ? 1 1 1 1 H66 ? bmse000763 5 9 1 ? ? 1.606 ? ? ? 1 1 1 1 H67 ? bmse000763 5 9 1 ? ? 1.606 ? ? ? 1 1 1 1 H68 ? bmse000763 5 9 2 ? ? 28.083 ? ? ? 1 1 1 1 C21 ? bmse000763 5 9 2 ? ? 28.083 ? ? ? 1 1 1 1 C22 ? bmse000763 5 9 2 ? ? 28.083 ? ? ? 1 1 1 1 C23 ? bmse000763 5 9 2 ? ? 28.083 ? ? ? 1 1 1 1 C24 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H105 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H106 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H107 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H108 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H109 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H110 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H111 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H112 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H113 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H114 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H115 ? bmse000763 5 10 1 ? ? 1.226 ? ? ? 1 1 1 1 H116 ? bmse000763 5 10 2 ? ? 20.476 ? ? ? 1 1 1 1 C49 ? bmse000763 5 10 2 ? ? 20.476 ? ? ? 1 1 1 1 C50 ? bmse000763 5 10 2 ? ? 20.476 ? ? ? 1 1 1 1 C51 ? bmse000763 5 10 2 ? ? 20.476 ? ? ? 1 1 1 1 C52 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H100 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H101 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H102 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H103 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H104 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H93 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H94 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H95 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H96 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H97 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H98 ? bmse000763 5 11 1 ? ? 1.081 ? ? ? 1 1 1 1 H99 ? bmse000763 5 11 2 ? ? 12.864 ? ? ? 1 1 1 1 C45 ? bmse000763 5 11 2 ? ? 12.864 ? ? ? 1 1 1 1 C46 ? bmse000763 5 11 2 ? ? 12.864 ? ? ? 1 1 1 1 C47 ? bmse000763 5 11 2 ? ? 12.864 ? ? ? 1 1 1 1 C48 ? bmse000763 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000763 6 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000763 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000763 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000763 6 2 ? ? bmse000763 6 3 ? ? bmse000763 6 4 ? ? bmse000763 6 5 ? ? bmse000763 6 6 ? ? bmse000763 6 7 ? ? bmse000763 6 8 ? ? bmse000763 6 9 ? ? bmse000763 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.080 ? ? ? LR bmse000763 6 1 2 174.397 ? ? ? LR bmse000763 6 2 1 2.497 ? ? ? LR bmse000763 6 2 2 174.323 ? ? ? LR bmse000763 6 3 1 1.079 ? ? ? LR bmse000763 6 3 2 80.382 ? ? ? LR bmse000763 6 4 1 1.079 ? ? ? LR bmse000763 6 4 2 45.278 ? ? ? LR bmse000763 6 5 1 4.006 ? ? ? LR bmse000763 6 5 2 174.252 ? ? ? LR bmse000763 6 6 1 4.004 ? ? ? LR bmse000763 6 6 2 13.000 ? ? ? LR bmse000763 6 7 1 1.223 ? ? ? LR bmse000763 6 7 2 42.309 ? ? ? LR bmse000763 6 8 1 1.223 ? ? ? LR bmse000763 6 8 2 68.979 ? ? ? LR bmse000763 6 9 1 2.496 ? ? ? LR bmse000763 6 9 2 28.205 ? ? ? LR bmse000763 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H100 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H101 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H102 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H103 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H104 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H93 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H94 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H95 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H96 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H97 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H98 ? bmse000763 6 1 1 ? ? 1.080 ? ? ? 1 1 1 1 H99 ? bmse000763 6 1 2 ? ? 174.397 ? ? ? 1 1 1 1 C41 ? bmse000763 6 1 2 ? ? 174.397 ? ? ? 1 1 1 1 C42 ? bmse000763 6 1 2 ? ? 174.397 ? ? ? 1 1 1 1 C43 ? bmse000763 6 1 2 ? ? 174.397 ? ? ? 1 1 1 1 C44 ? bmse000763 6 2 1 ? ? 2.497 ? ? ? 1 1 1 1 H77 ? bmse000763 6 2 1 ? ? 2.497 ? ? ? 1 1 1 1 H78 ? bmse000763 6 2 1 ? ? 2.497 ? ? ? 1 1 1 1 H79 ? bmse000763 6 2 1 ? ? 2.497 ? ? ? 1 1 1 1 H80 ? bmse000763 6 2 2 ? ? 174.323 ? ? ? 1 1 1 1 C41 ? bmse000763 6 2 2 ? ? 174.323 ? ? ? 1 1 1 1 C42 ? bmse000763 6 2 2 ? ? 174.323 ? ? ? 1 1 1 1 C43 ? bmse000763 6 2 2 ? ? 174.323 ? ? ? 1 1 1 1 C44 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H100 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H101 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H102 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H103 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H104 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H93 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H94 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H95 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H96 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H97 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H98 ? bmse000763 6 3 1 ? ? 1.079 ? ? ? 1 1 1 1 H99 ? bmse000763 6 3 2 ? ? 80.382 ? ? ? 1 1 1 1 C13 ? bmse000763 6 3 2 ? ? 80.382 ? ? ? 1 1 1 1 C14 ? bmse000763 6 3 2 ? ? 80.382 ? ? ? 1 1 1 1 C15 ? bmse000763 6 3 2 ? ? 80.382 ? ? ? 1 1 1 1 C16 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H100 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H101 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H102 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H103 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H104 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H93 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H94 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H95 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H96 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H97 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H98 ? bmse000763 6 4 1 ? ? 1.079 ? ? ? 1 1 1 1 H99 ? bmse000763 6 4 2 ? ? 45.278 ? ? ? 1 1 1 1 C29 ? bmse000763 6 4 2 ? ? 45.278 ? ? ? 1 1 1 1 C30 ? bmse000763 6 4 2 ? ? 45.278 ? ? ? 1 1 1 1 C31 ? bmse000763 6 4 2 ? ? 45.278 ? ? ? 1 1 1 1 C32 ? bmse000763 6 5 1 ? ? 4.006 ? ? ? 1 1 1 1 H53 ? bmse000763 6 5 1 ? ? 4.006 ? ? ? 1 1 1 1 H54 ? bmse000763 6 5 1 ? ? 4.006 ? ? ? 1 1 1 1 H55 ? bmse000763 6 5 1 ? ? 4.006 ? ? ? 1 1 1 1 H56 ? bmse000763 6 5 2 ? ? 174.252 ? ? ? 1 1 1 1 C41 ? bmse000763 6 5 2 ? ? 174.252 ? ? ? 1 1 1 1 C42 ? bmse000763 6 5 2 ? ? 174.252 ? ? ? 1 1 1 1 C43 ? bmse000763 6 5 2 ? ? 174.252 ? ? ? 1 1 1 1 C44 ? bmse000763 6 6 1 ? ? 4.004 ? ? ? 1 1 1 1 H53 ? bmse000763 6 6 1 ? ? 4.004 ? ? ? 1 1 1 1 H54 ? bmse000763 6 6 1 ? ? 4.004 ? ? ? 1 1 1 1 H55 ? bmse000763 6 6 1 ? ? 4.004 ? ? ? 1 1 1 1 H56 ? bmse000763 6 6 2 ? ? 13.000 ? ? ? 1 1 1 1 C45 ? bmse000763 6 6 2 ? ? 13.000 ? ? ? 1 1 1 1 C46 ? bmse000763 6 6 2 ? ? 13.000 ? ? ? 1 1 1 1 C47 ? bmse000763 6 6 2 ? ? 13.000 ? ? ? 1 1 1 1 C48 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H105 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H106 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H107 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H108 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H109 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H110 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H111 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H112 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H113 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H114 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H115 ? bmse000763 6 7 1 ? ? 1.223 ? ? ? 1 1 1 1 H116 ? bmse000763 6 7 2 ? ? 42.309 ? ? ? 1 1 1 1 C33 ? bmse000763 6 7 2 ? ? 42.309 ? ? ? 1 1 1 1 C34 ? bmse000763 6 7 2 ? ? 42.309 ? ? ? 1 1 1 1 C35 ? bmse000763 6 7 2 ? ? 42.309 ? ? ? 1 1 1 1 C36 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H105 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H106 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H107 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H108 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H109 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H110 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H111 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H112 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H113 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H114 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H115 ? bmse000763 6 8 1 ? ? 1.223 ? ? ? 1 1 1 1 H116 ? bmse000763 6 8 2 ? ? 68.979 ? ? ? 1 1 1 1 C37 ? bmse000763 6 8 2 ? ? 68.979 ? ? ? 1 1 1 1 C38 ? bmse000763 6 8 2 ? ? 68.979 ? ? ? 1 1 1 1 C39 ? bmse000763 6 8 2 ? ? 68.979 ? ? ? 1 1 1 1 C40 ? bmse000763 6 9 1 ? ? 2.496 ? ? ? 1 1 1 1 H77 ? bmse000763 6 9 1 ? ? 2.496 ? ? ? 1 1 1 1 H78 ? bmse000763 6 9 1 ? ? 2.496 ? ? ? 1 1 1 1 H79 ? bmse000763 6 9 1 ? ? 2.496 ? ? ? 1 1 1 1 H80 ? bmse000763 6 9 2 ? ? 28.205 ? ? ? 1 1 1 1 C21 ? bmse000763 6 9 2 ? ? 28.205 ? ? ? 1 1 1 1 C22 ? bmse000763 6 9 2 ? ? 28.205 ? ? ? 1 1 1 1 C23 ? bmse000763 6 9 2 ? ? 28.205 ? ? ? 1 1 1 1 C24 ? bmse000763 6 stop_ save_