data_bmse000512 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000512 _Entry.Title cortexolone _Entry.Version_type update _Entry.Submission_date 2008-08-04 _Entry.Accession_date 2008-08-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-08-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name cortexolone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000512 2 Mark Anderson E. ? bmse000512 3 John Markley L. ? bmse000512 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 bmse000512 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000512 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 21 bmse000512 "1H chemical shifts" 28 bmse000512 "1H chemical shifts" 28 bmse000512 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-08-04 2008-08-04 original BMRB "Original spectra from MMC" bmse000512 2 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000512 3 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000512 4 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000512 5 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000512 6 2009-01-06 2009-01-06 update Author "13C transition lists, 1H transition lists, Assignments by Francisca Jofre" bmse000512 7 2009-06-05 2009-06-05 update Author "Updated data with new 13C reference" bmse000512 8 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000512 9 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000512 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000512 11 2010-02-12 2010-02-12 update Author "updated peak lists and data because of new referencing" bmse000512 12 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000512 13 2010-11-11 2010-11-11 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000512 14 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000512 15 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000512 16 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000512 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000512 18 2011-09-21 2011-09-21 update BMRB "Standardized Experiment_file data paths" bmse000512 19 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000512 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000512 21 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165293 to database loop" bmse000512 22 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000512 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000512 _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. ? bmse000512 1 2 T. Barrett T. ? ? bmse000512 1 3 D. Benson D. A. ? bmse000512 1 4 S. Bryant S. H. ? bmse000512 1 5 K. Canese K. ? ? bmse000512 1 6 V. Chetvenin V. ? ? bmse000512 1 7 D. Church D. M. ? bmse000512 1 8 M. DiCuccio M. ? ? bmse000512 1 9 R. Edgar R. ? ? bmse000512 1 10 S. Federhen S. ? ? bmse000512 1 11 L. Geer L. Y. ? bmse000512 1 12 W. Helmberg W. ? ? bmse000512 1 13 Y. Kapustin Y. ? ? bmse000512 1 14 D. Kenton D. L. ? bmse000512 1 15 O. Khovayko O. ? ? bmse000512 1 16 D. Lipman D. J. ? bmse000512 1 17 T. Madden T. L. ? bmse000512 1 18 D. Maglott D. R. ? bmse000512 1 19 J. Ostell J. ? ? bmse000512 1 20 K. Pruitt K. D. ? bmse000512 1 21 G. Schuler G. D. ? bmse000512 1 22 L. Schriml L. M. ? bmse000512 1 23 E. Sequeira E. ? ? bmse000512 1 24 S. Sherry S. T. ? bmse000512 1 25 K. Sirotkin K. ? ? bmse000512 1 26 A. Souvorov A. ? ? bmse000512 1 27 G. Starchenko G. ? ? bmse000512 1 28 T. Suzek T. O. ? bmse000512 1 29 R. Tatusov R. ? ? bmse000512 1 30 T. Tatusova T. A. ? bmse000512 1 31 L. Bagner L. ? ? bmse000512 1 32 E. Yaschenko E. ? ? bmse000512 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000512 _Assembly.ID 1 _Assembly.Name cortexolone _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 cortexolone 1 $cortexolone yes native no no ? ? ? bmse000512 1 stop_ save_ save_cortexolone _Entity.Sf_category entity _Entity.Sf_framecode cortexolone _Entity.Entry_ID bmse000512 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name cortexolone _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 bmse000512 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 bmse000512 _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 $cortexolone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000512 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 bmse000512 _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 $cortexolone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000512 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000512 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name cortexolone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000512 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20-,21?/m0/s1 ; _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 'C21 H30 O4' _Chem_comp.Formula_weight 346.4605 _Chem_comp.Formula_mono_iso_wt_nat 346.2144094514 _Chem_comp.Formula_mono_iso_wt_13C 367.2848610452 _Chem_comp.Formula_mono_iso_wt_15N 346.2144094514 _Chem_comp.Formula_mono_iso_wt_13C_15N 367.2848610452 _Chem_comp.Image_file_name standards/cortexolone/lit/16219924.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/cortexolone/lit/16219924.mol _Chem_comp.Struct_file_format ? _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 "Reichstein's Compound S" synonym bmse000512 1 17alpha,21-Dihydroxy-4-pregnene-3,20-dione synonym bmse000512 1 Cortexolone synonym bmse000512 1 11-Deoxycortisol synonym bmse000512 1 11-Deoxy-17-hydroxycorticosterone synonym bmse000512 1 17alpha-Hydroxycortexone synonym bmse000512 1 17,21-Dihydroxyprogesterone synonym bmse000512 1 17,21-Dihydroxy-4-pregnene-3,20-dione synonym bmse000512 1 "Reichstein's substance- S" synonym bmse000512 1 4-Pregnene-17alpha,21-diol-3,20-dione synonym bmse000512 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (13S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000512 1 ; (13S)-17-glycoloyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000512 1 ; (13S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000512 1 ; (13S)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000512 1 ; (13S)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000512 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C bmse000512 1 isomeric CC12CCC(=O)C=C1CCC3C2CC[C@]4(C3CCC4(C(=O)CO)O)C bmse000512 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 ? ? ? ? 8.0319 1.8625 bmse000512 1 O2 O ? ? ? ? 9.0465 2.4920 bmse000512 1 O3 O ? ? ? ? 10.8722 1.6754 bmse000512 1 O4 O ? ? ? ? 2.0000 -2.4462 bmse000512 1 C5 C ? ? ? ? 7.3931 0.6062 bmse000512 1 C6 C ? ? ? ? 7.3931 -0.3938 bmse000512 1 C7 C ? ? ? ? 6.5271 -0.8938 bmse000512 1 C8 C ? ? ? ? 5.6610 -0.3938 bmse000512 1 C9 C ? ? ? ? 8.3393 0.9109 bmse000512 1 C10 C ? ? ? ? 4.7510 -0.9007 bmse000512 1 C11 C ? ? ? ? 6.5271 1.1062 bmse000512 1 C12 C ? ? ? ? 5.6610 0.6062 bmse000512 1 C13 C ? ? ? ? 8.3393 -0.6986 bmse000512 1 C14 C ? ? ? ? 8.9229 0.1062 bmse000512 1 C15 C ? ? ? ? 6.5431 -1.9353 bmse000512 1 C16 C ? ? ? ? 7.3931 1.6062 bmse000512 1 C17 C ? ? ? ? 4.7430 -1.9423 bmse000512 1 C18 C ? ? ? ? 5.6451 -2.4631 bmse000512 1 C19 C ? ? ? ? 3.8242 -0.3366 bmse000512 1 C20 C ? ? ? ? 4.7587 0.0993 bmse000512 1 C21 C ? ? ? ? 9.1493 1.4973 bmse000512 1 C22 C ? ? ? ? 2.8763 -0.8645 bmse000512 1 C23 C ? ? ? ? 3.8076 -2.4920 bmse000512 1 C24 C ? ? ? ? 2.8680 -1.9495 bmse000512 1 C25 C ? ? ? ? 10.0622 1.0890 bmse000512 1 H26 H ? ? ? ? 7.4830 -1.2391 bmse000512 1 H27 H ? ? ? ? 7.2664 -1.3131 bmse000512 1 H28 H ? ? ? ? 6.3972 0.0312 bmse000512 1 H29 H ? ? ? ? 6.9256 1.5811 bmse000512 1 H30 H ? ? ? ? 6.1285 1.5811 bmse000512 1 H31 H ? ? ? ? 5.4490 1.1888 bmse000512 1 H32 H ? ? ? ? 5.0505 0.4985 bmse000512 1 H33 H ? ? ? ? 8.0883 -1.2655 bmse000512 1 H34 H ? ? ? ? 8.8767 -1.0078 bmse000512 1 H35 H ? ? ? ? 9.3838 -0.3086 bmse000512 1 H36 H ? ? ? ? 9.3838 0.5209 bmse000512 1 H37 H ? ? ? ? 6.7612 -2.5157 bmse000512 1 H38 H ? ? ? ? 7.1523 -1.8198 bmse000512 1 H39 H ? ? ? ? 8.0131 1.6062 bmse000512 1 H40 H ? ? ? ? 7.3931 2.2262 bmse000512 1 H41 H ? ? ? ? 6.7731 1.6062 bmse000512 1 H42 H ? ? ? ? 5.2478 -2.9391 bmse000512 1 H43 H ? ? ? ? 6.0460 -2.9360 bmse000512 1 H44 H ? ? ? ? 4.2324 0.1301 bmse000512 1 H45 H ? ? ? ? 3.4343 0.1455 bmse000512 1 H46 H ? ? ? ? 5.3787 0.0945 bmse000512 1 H47 H ? ? ? ? 4.7635 0.7193 bmse000512 1 H48 H ? ? ? ? 4.1388 0.1041 bmse000512 1 H49 H ? ? ? ? 8.4476 2.3225 bmse000512 1 H50 H ? ? ? ? 2.6718 -0.2792 bmse000512 1 H51 H ? ? ? ? 2.2647 -0.9659 bmse000512 1 H52 H ? ? ? ? 3.8100 -3.1120 bmse000512 1 H53 H ? ? ? ? 9.7146 0.5756 bmse000512 1 H54 H ? ? ? ? 10.5074 0.6575 bmse000512 1 H55 H ? ? ? ? 11.4382 1.4222 bmse000512 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 BMRB bmse000512 1 O2 O2 BMRB bmse000512 1 O3 O3 BMRB bmse000512 1 O4 O4 BMRB bmse000512 1 C5 C5 BMRB bmse000512 1 C6 C6 BMRB bmse000512 1 C7 C7 BMRB bmse000512 1 C8 C8 BMRB bmse000512 1 C9 C9 BMRB bmse000512 1 C10 C10 BMRB bmse000512 1 C11 C11 BMRB bmse000512 1 C12 C12 BMRB bmse000512 1 C13 C13 BMRB bmse000512 1 C14 C14 BMRB bmse000512 1 C15 C15 BMRB bmse000512 1 C16 C16 BMRB bmse000512 1 C17 C17 BMRB bmse000512 1 C18 C18 BMRB bmse000512 1 C19 C19 BMRB bmse000512 1 C20 C20 BMRB bmse000512 1 C21 C21 BMRB bmse000512 1 C22 C22 BMRB bmse000512 1 C23 C23 BMRB bmse000512 1 C24 C24 BMRB bmse000512 1 C25 C25 BMRB bmse000512 1 H26 H26 BMRB bmse000512 1 H27 H27 BMRB bmse000512 1 H28 H28 BMRB bmse000512 1 H29 H29 BMRB bmse000512 1 H30 H30 BMRB bmse000512 1 H31 H31 BMRB bmse000512 1 H32 H32 BMRB bmse000512 1 H33 H33 BMRB bmse000512 1 H34 H34 BMRB bmse000512 1 H35 H35 BMRB bmse000512 1 H36 H36 BMRB bmse000512 1 H37 H37 BMRB bmse000512 1 H38 H38 BMRB bmse000512 1 H39 H39 BMRB bmse000512 1 H40 H40 BMRB bmse000512 1 H41 H41 BMRB bmse000512 1 H42 H42 BMRB bmse000512 1 H43 H43 BMRB bmse000512 1 H44 H44 BMRB bmse000512 1 H45 H45 BMRB bmse000512 1 H46 H46 BMRB bmse000512 1 H47 H47 BMRB bmse000512 1 H48 H48 BMRB bmse000512 1 H49 H49 BMRB bmse000512 1 H50 H50 BMRB bmse000512 1 H51 H51 BMRB bmse000512 1 H52 H52 BMRB bmse000512 1 H53 H53 BMRB bmse000512 1 H54 H54 BMRB bmse000512 1 H55 H55 BMRB bmse000512 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 C9 ? bmse000512 1 2 covalent SING O1 H49 ? bmse000512 1 3 covalent DOUB O2 C21 ? bmse000512 1 4 covalent SING O3 C25 ? bmse000512 1 5 covalent SING O3 H55 ? bmse000512 1 6 covalent DOUB O4 C24 ? bmse000512 1 7 covalent SING C5 C6 ? bmse000512 1 8 covalent SING C5 C9 ? bmse000512 1 9 covalent SING C5 C11 ? bmse000512 1 10 covalent SING C5 C16 ? bmse000512 1 11 covalent SING C6 C7 ? bmse000512 1 12 covalent SING C6 C13 ? bmse000512 1 13 covalent SING C6 H26 ? bmse000512 1 14 covalent SING C7 C8 ? bmse000512 1 15 covalent SING C7 C15 ? bmse000512 1 16 covalent SING C7 H27 ? bmse000512 1 17 covalent SING C8 C10 ? bmse000512 1 18 covalent SING C8 C12 ? bmse000512 1 19 covalent SING C8 H28 ? bmse000512 1 20 covalent SING C9 C14 ? bmse000512 1 21 covalent SING C9 C21 ? bmse000512 1 22 covalent SING C10 C17 ? bmse000512 1 23 covalent SING C10 C19 ? bmse000512 1 24 covalent SING C10 C20 ? bmse000512 1 25 covalent SING C11 C12 ? bmse000512 1 26 covalent SING C11 H29 ? bmse000512 1 27 covalent SING C11 H30 ? bmse000512 1 28 covalent SING C12 H31 ? bmse000512 1 29 covalent SING C12 H32 ? bmse000512 1 30 covalent SING C13 C14 ? bmse000512 1 31 covalent SING C13 H33 ? bmse000512 1 32 covalent SING C13 H34 ? bmse000512 1 33 covalent SING C14 H35 ? bmse000512 1 34 covalent SING C14 H36 ? bmse000512 1 35 covalent SING C15 C18 ? bmse000512 1 36 covalent SING C15 H37 ? bmse000512 1 37 covalent SING C15 H38 ? bmse000512 1 38 covalent SING C16 H39 ? bmse000512 1 39 covalent SING C16 H40 ? bmse000512 1 40 covalent SING C16 H41 ? bmse000512 1 41 covalent SING C17 C18 ? bmse000512 1 42 covalent DOUB C17 C23 ? bmse000512 1 43 covalent SING C18 H42 ? bmse000512 1 44 covalent SING C18 H43 ? bmse000512 1 45 covalent SING C19 C22 ? bmse000512 1 46 covalent SING C19 H44 ? bmse000512 1 47 covalent SING C19 H45 ? bmse000512 1 48 covalent SING C20 H46 ? bmse000512 1 49 covalent SING C20 H47 ? bmse000512 1 50 covalent SING C20 H48 ? bmse000512 1 51 covalent SING C21 C25 ? bmse000512 1 52 covalent SING C22 C24 ? bmse000512 1 53 covalent SING C22 H50 ? bmse000512 1 54 covalent SING C22 H51 ? bmse000512 1 55 covalent SING C23 C24 ? bmse000512 1 56 covalent SING C23 H52 ? bmse000512 1 57 covalent SING C25 H53 ? bmse000512 1 58 covalent SING C25 H54 ? bmse000512 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 85165293 sid ? cortexolone ? "matching entry" ? bmse000512 1 no PubChem 16219924 cid ? cortexolone ? "matching entry" ? bmse000512 1 no PubChem 40723039 sid ? cortexolone ? "matching entry" ? bmse000512 1 no PubChem 24278671 sid ? cortexolone ? "matching entry" ? bmse000512 1 no Sigma-Aldrich R0500_SIGMA ? ? cortexolone ? "matching entry" ? bmse000512 1 no ChemSpider 17347237 ? ? cortexolone ? "matching entry" ? bmse000512 1 yes MMCD cq_03082 ? ? cortexolone ? "matching entry" ? bmse000512 1 yes MDL MFCD00003662 ? ? cortexolone ? "matching entry" ? bmse000512 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 bmse000512 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000512 _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 cortexolone "natural abundance" 1 $cortexolone ? Solute Saturated ? ? 1 ? Sigma "reichstein's substance" n/a bmse000512 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000512 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000512 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 bmse000512 _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 bmse000512 1 temperature 298 ? K bmse000512 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000512 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000512 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000512 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000512 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000512 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000512 2 Processing bmse000512 2 "Data analysis" bmse000512 2 "Peak picking" bmse000512 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000512 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000512 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000512 3 "Peak picking" bmse000512 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000512 _Software.ID 4 _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." ? ? bmse000512 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000512 4 "Peak picking" bmse000512 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000512 _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 bmse000512 _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 ? ? bmse000512 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000512 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000512 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000512 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000512 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000512 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000512 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000512 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/cortexolone/nmr/bmse000512/1H/* "Time-domain (raw spectral data)" ? bmse000512 1 1 standards/cortexolone/nmr/bmse000512/spectra_png/1H.png "Spectral image" ? bmse000512 1 2 standards/cortexolone/nmr/bmse000512/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000512 1 2 standards/cortexolone/nmr/bmse000512/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000512 1 3 standards/cortexolone/nmr/bmse000512/13C/* "Time-domain (raw spectral data)" ? bmse000512 1 3 standards/cortexolone/nmr/bmse000512/spectra_png/13C.png "Spectral image" ? bmse000512 1 4 standards/cortexolone/nmr/bmse000512/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000512 1 4 standards/cortexolone/nmr/bmse000512/spectra_png/DEPT_90.png "Spectral image" ? bmse000512 1 5 standards/cortexolone/nmr/bmse000512/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000512 1 5 standards/cortexolone/nmr/bmse000512/spectra_png/DEPT_135.png "Spectral image" ? bmse000512 1 6 standards/cortexolone/nmr/bmse000512/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000512 1 6 standards/cortexolone/nmr/bmse000512/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000512 1 7 standards/cortexolone/nmr/bmse000512/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000512 1 7 standards/cortexolone/nmr/bmse000512/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000512 1 8 standards/cortexolone/nmr/bmse000512/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000512 1 8 standards/cortexolone/nmr/bmse000512/spectra_png/HH_COSY.png "Spectral image" ? bmse000512 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 bmse000512 _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 ? ? ? bmse000512 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000512 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 bmse000512 _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.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _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 bmse000512 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000512 1 3 "1D 13C" 1 $sample_1 bmse000512 1 4 "1D DEPT90" 1 $sample_1 bmse000512 1 5 "1D DEPT135" 1 $sample_1 bmse000512 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000512 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000512 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000512 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_2 ? ? bmse000512 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 C5 C 13 48.569 ? ? 1 ? ? ? C5 ? bmse000512 1 2 1 1 1 C6 C 13 50.307 ? ? 1 ? ? ? C6 ? bmse000512 1 3 1 1 1 C7 C 13 35.654 ? ? 4 ? ? ? C7 ? bmse000512 1 4 1 1 1 C8 C 13 53.322 ? ? 1 ? ? ? C8 ? bmse000512 1 5 1 1 1 C9 C 13 89.039 ? ? 1 ? ? ? C9 ? bmse000512 1 6 1 1 1 C10 C 13 38.580 ? ? 1 ? ? ? C10 ? bmse000512 1 7 1 1 1 C11 C 13 34.552 ? ? 4 ? ? ? C11 ? bmse000512 1 8 1 1 1 C12 C 13 20.557 ? ? 1 ? ? ? C12 ? bmse000512 1 9 1 1 1 C13 C 13 23.734 ? ? 1 ? ? ? C13 ? bmse000512 1 10 1 1 1 C14 C 13 33.901 ? ? 1 ? ? ? C14 ? bmse000512 1 11 1 1 1 C15 C 13 32.782 ? ? 4 ? ? ? C15 ? bmse000512 1 12 1 1 1 C16 C 13 15.017 ? ? 1 ? ? ? C16 ? bmse000512 1 13 1 1 1 C17 C 13 171.179 ? ? 1 ? ? ? C17 ? bmse000512 1 14 1 1 1 C18 C 13 32.015 ? ? 4 ? ? ? C18 ? bmse000512 1 15 1 1 1 C19 C 13 30.122 ? ? 4 ? ? ? C19 ? bmse000512 1 16 1 1 1 C20 C 13 17.384 ? ? 1 ? ? ? C20 ? bmse000512 1 17 1 1 1 C21 C 13 212.433 ? ? 1 ? ? ? C21 ? bmse000512 1 18 1 1 1 C22 C 13 35.654 ? ? 4 ? ? ? C22 ? bmse000512 1 19 1 1 1 C23 C 13 123.930 ? ? 1 ? ? ? C23 ? bmse000512 1 20 1 1 1 C24 C 13 199.755 ? ? 1 ? ? ? C24 ? bmse000512 1 21 1 1 1 C25 C 13 67.453 ? ? 1 ? ? ? C25 ? bmse000512 1 22 1 1 1 H26 H 1 2.679 ? ? 4 ? ? ? H26 ? bmse000512 1 23 1 1 1 H27 H 1 2.362 ? ? 4 ? ? ? H27 ? bmse000512 1 24 1 1 1 H28 H 1 0.973 ? ? 1 ? ? ? H28 ? bmse000512 1 25 1 1 1 H29 H 1 2.036 ? ? 4 ? ? ? H29 ? bmse000512 1 26 1 1 1 H30 H 1 1.732 ? ? 4 ? ? ? H30 ? bmse000512 1 27 1 1 1 H31 H 1 1.407 ? ? 4 ? ? ? H31 ? bmse000512 1 28 1 1 1 H32 H 1 1.103 ? ? 4 ? ? ? H32 ? bmse000512 1 29 1 1 1 H33 H 1 2.679 ? ? 4 ? ? ? H33 ? bmse000512 1 30 1 1 1 H34 H 1 2.362 ? ? 4 ? ? ? H34 ? bmse000512 1 31 1 1 1 H35 H 1 2.036 ? ? 4 ? ? ? H35 ? bmse000512 1 32 1 1 1 H36 H 1 1.732 ? ? 4 ? ? ? H36 ? bmse000512 1 33 1 1 1 H37 H 1 1.407 ? ? 4 ? ? ? H37 ? bmse000512 1 34 1 1 1 H38 H 1 1.103 ? ? 4 ? ? ? H38 ? bmse000512 1 35 1 1 1 H39 H 1 0.705 ? ? 1 ? ? ? H39 ? bmse000512 1 36 1 1 1 H40 H 1 0.705 ? ? 1 ? ? ? H40 ? bmse000512 1 37 1 1 1 H41 H 1 0.705 ? ? 1 ? ? ? H41 ? bmse000512 1 38 1 1 1 H42 H 1 2.679 ? ? 4 ? ? ? H42 ? bmse000512 1 39 1 1 1 H43 H 1 2.362 ? ? 4 ? ? ? H43 ? bmse000512 1 40 1 1 1 H44 H 1 2.036 ? ? 4 ? ? ? H44 ? bmse000512 1 41 1 1 1 H45 H 1 1.732 ? ? 4 ? ? ? H45 ? bmse000512 1 42 1 1 1 H46 H 1 1.189 ? ? 1 ? ? ? H46 ? bmse000512 1 43 1 1 1 H47 H 1 1.189 ? ? 1 ? ? ? H47 ? bmse000512 1 44 1 1 1 H48 H 1 1.189 ? ? 1 ? ? ? H48 ? bmse000512 1 45 1 1 1 H50 H 1 1.407 ? ? 4 ? ? ? H50 ? bmse000512 1 46 1 1 1 H51 H 1 1.103 ? ? 4 ? ? ? H51 ? bmse000512 1 47 1 1 1 H52 H 1 5.733 ? ? 1 ? ? ? H52 ? bmse000512 1 48 1 1 1 H53 H 1 4.328 ? ? 2 ? ? ? H53 ? bmse000512 1 49 1 1 1 H54 H 1 4.289 ? ? 2 ? ? ? H54 ? bmse000512 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 3 bmse000512 1 1 7 bmse000512 1 1 11 bmse000512 1 1 14 bmse000512 1 1 15 bmse000512 1 1 18 bmse000512 1 2 22 bmse000512 1 2 23 bmse000512 1 2 25 bmse000512 1 2 26 bmse000512 1 2 27 bmse000512 1 2 28 bmse000512 1 2 29 bmse000512 1 2 30 bmse000512 1 2 31 bmse000512 1 2 32 bmse000512 1 2 33 bmse000512 1 2 34 bmse000512 1 2 38 bmse000512 1 2 39 bmse000512 1 2 40 bmse000512 1 2 41 bmse000512 1 2 45 bmse000512 1 2 46 bmse000512 1 3 48 bmse000512 1 3 49 bmse000512 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 bmse000512 _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" ? 7002.80112044818 ? ? bmse000512 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 2 $software_2 ? ? bmse000512 1 4 $software_4 ? ? bmse000512 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000512 1 2 ? ? bmse000512 1 3 ? ? bmse000512 1 4 ? ? bmse000512 1 5 ? ? bmse000512 1 6 ? ? bmse000512 1 7 ? ? bmse000512 1 8 ? ? bmse000512 1 9 ? ? bmse000512 1 10 ? ? bmse000512 1 11 ? ? bmse000512 1 12 ? ? bmse000512 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 ? integration bmse000512 1 2 0.5 ? integration bmse000512 1 3 0.5 ? integration bmse000512 1 4 2 ? integration bmse000512 1 5 4 ? integration bmse000512 1 6 1 ? integration bmse000512 1 7 9 ? integration bmse000512 1 8 3 ? integration bmse000512 1 9 3 ? integration bmse000512 1 10 1 ? integration bmse000512 1 11 1 ? integration bmse000512 1 12 3 ? integration bmse000512 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.733 ? s bmse000512 1 2 1 4.328 ? d bmse000512 1 3 1 4.289 ? d bmse000512 1 4 1 2.679 ? m bmse000512 1 5 1 2.362 ? m bmse000512 1 6 1 2.036 ? m bmse000512 1 7 1 1.732 ? m bmse000512 1 8 1 1.407 ? m bmse000512 1 9 1 1.189 ? s bmse000512 1 10 1 1.103 ? m bmse000512 1 11 1 0.973 ? m bmse000512 1 12 1 0.705 ? s bmse000512 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_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 ? ? 5.733 ? ? ? 1 1 1 H52 ? bmse000512 1 2 1 ? ? 4.328 ? ? ? 1 1 1 H53 ? bmse000512 1 2 1 ? ? 4.328 ? ? ? 1 1 1 H54 ? bmse000512 1 3 1 ? ? 4.289 ? ? ? 1 1 1 H53 ? bmse000512 1 3 1 ? ? 4.289 ? ? ? 1 1 1 H54 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H26 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H27 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H29 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H30 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H31 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H32 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H33 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H34 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H35 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H36 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H37 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H38 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H50 ? bmse000512 1 4 1 ? ? 2.679 ? ? ? 1 1 1 H51 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H26 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H27 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H29 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H30 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H31 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H32 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H33 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H34 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H35 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H36 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H37 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H38 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H50 ? bmse000512 1 5 1 ? ? 2.362 ? ? ? 1 1 1 H51 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H26 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H27 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H29 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H30 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H31 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H32 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H33 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H34 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H35 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H36 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H37 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H38 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H50 ? bmse000512 1 6 1 ? ? 2.036 ? ? ? 1 1 1 H51 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H26 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H27 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H29 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H30 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H31 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H32 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H33 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H34 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H35 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H36 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H37 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H38 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H50 ? bmse000512 1 7 1 ? ? 1.732 ? ? ? 1 1 1 H51 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H26 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H27 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H29 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H30 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H31 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H32 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H33 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H34 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H35 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H36 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H37 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H38 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H50 ? bmse000512 1 8 1 ? ? 1.407 ? ? ? 1 1 1 H51 ? bmse000512 1 9 1 ? ? 1.189 ? ? ? 1 1 1 H46 ? bmse000512 1 9 1 ? ? 1.189 ? ? ? 1 1 1 H47 ? bmse000512 1 9 1 ? ? 1.189 ? ? ? 1 1 1 H48 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H26 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H27 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H29 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H30 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H31 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H32 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H33 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H34 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H35 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H36 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H37 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H38 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H50 ? bmse000512 1 10 1 ? ? 1.103 ? ? ? 1 1 1 H51 ? bmse000512 1 11 1 ? ? 0.973 ? ? ? 1 1 1 H28 ? bmse000512 1 12 1 ? ? 0.705 ? ? ? 1 1 1 H39 ? bmse000512 1 12 1 ? ? 0.705 ? ? ? 1 1 1 H40 ? bmse000512 1 12 1 ? ? 0.705 ? ? ? 1 1 1 H41 ? bmse000512 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 ? ? bmse000512 1 2 ? ? bmse000512 1 3 ? ? bmse000512 1 4 ? ? bmse000512 1 5 ? ? bmse000512 1 6 ? ? bmse000512 1 7 ? ? bmse000512 1 8 ? ? bmse000512 1 9 ? ? bmse000512 1 10 ? ? bmse000512 1 11 ? ? bmse000512 1 12 ? ? bmse000512 1 13 ? ? bmse000512 1 14 ? ? bmse000512 1 15 ? ? bmse000512 1 16 ? ? bmse000512 1 17 ? ? bmse000512 1 18 ? ? bmse000512 1 19 ? ? bmse000512 1 20 ? ? bmse000512 1 21 ? ? bmse000512 1 22 ? ? bmse000512 1 23 ? ? bmse000512 1 24 ? ? bmse000512 1 25 ? ? bmse000512 1 26 ? ? bmse000512 1 27 ? ? bmse000512 1 28 ? ? bmse000512 1 29 ? ? bmse000512 1 30 ? ? bmse000512 1 31 ? ? bmse000512 1 32 ? ? bmse000512 1 33 ? ? bmse000512 1 34 ? ? bmse000512 1 35 ? ? bmse000512 1 36 ? ? bmse000512 1 37 ? ? bmse000512 1 38 ? ? bmse000512 1 39 ? ? bmse000512 1 40 ? ? bmse000512 1 41 ? ? bmse000512 1 42 ? ? bmse000512 1 43 ? ? bmse000512 1 44 ? ? bmse000512 1 45 ? ? bmse000512 1 46 ? ? bmse000512 1 47 ? ? bmse000512 1 48 ? ? bmse000512 1 49 ? ? bmse000512 1 50 ? ? bmse000512 1 51 ? ? bmse000512 1 52 ? ? bmse000512 1 53 ? ? bmse000512 1 54 ? ? bmse000512 1 55 ? ? bmse000512 1 56 ? ? bmse000512 1 57 ? ? bmse000512 1 58 ? ? bmse000512 1 59 ? ? bmse000512 1 60 ? ? bmse000512 1 61 ? ? bmse000512 1 62 ? ? bmse000512 1 63 ? ? bmse000512 1 64 ? ? bmse000512 1 65 ? ? bmse000512 1 66 ? ? bmse000512 1 67 ? ? bmse000512 1 68 ? ? bmse000512 1 69 ? ? bmse000512 1 70 ? ? bmse000512 1 71 ? ? bmse000512 1 72 ? ? bmse000512 1 73 ? ? bmse000512 1 74 ? ? bmse000512 1 75 ? ? bmse000512 1 76 ? ? bmse000512 1 77 ? ? bmse000512 1 78 ? ? bmse000512 1 79 ? ? bmse000512 1 80 ? ? bmse000512 1 81 ? ? bmse000512 1 82 ? ? bmse000512 1 83 ? ? bmse000512 1 84 ? ? bmse000512 1 85 ? ? bmse000512 1 86 ? ? bmse000512 1 87 ? ? bmse000512 1 88 ? ? bmse000512 1 89 ? ? bmse000512 1 90 ? ? bmse000512 1 91 ? ? bmse000512 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 20.004 ? Height bmse000512 1 2 9.015 ? Height bmse000512 1 3 8.775 ? Height bmse000512 1 4 8.263 ? Height bmse000512 1 5 8.115 ? Height bmse000512 1 6 6.478 ? Height bmse000512 1 7 12.012 ? Height bmse000512 1 8 6.260 ? Height bmse000512 1 9 4.306 ? Height bmse000512 1 10 4.637 ? Height bmse000512 1 11 6.128 ? Height bmse000512 1 12 10.136 ? Height bmse000512 1 13 25.816 ? Height bmse000512 1 14 7.148 ? Height bmse000512 1 15 5.745 ? Height bmse000512 1 16 2.498 ? Height bmse000512 1 17 3.384 ? Height bmse000512 1 18 6.480 ? Height bmse000512 1 19 7.755 ? Height bmse000512 1 20 11.845 ? Height bmse000512 1 21 9.241 ? Height bmse000512 1 22 10.992 ? Height bmse000512 1 23 8.201 ? Height bmse000512 1 24 10.374 ? Height bmse000512 1 25 7.712 ? Height bmse000512 1 26 3.570 ? Height bmse000512 1 27 4.471 ? Height bmse000512 1 28 3.701 ? Height bmse000512 1 29 9.068 ? Height bmse000512 1 30 5.899 ? Height bmse000512 1 31 4.367 ? Height bmse000512 1 32 6.024 ? Height bmse000512 1 33 4.809 ? Height bmse000512 1 34 5.838 ? Height bmse000512 1 35 7.257 ? Height bmse000512 1 36 5.004 ? Height bmse000512 1 37 5.889 ? Height bmse000512 1 38 5.245 ? Height bmse000512 1 39 4.795 ? Height bmse000512 1 40 8.210 ? Height bmse000512 1 41 7.336 ? Height bmse000512 1 42 5.413 ? Height bmse000512 1 43 5.617 ? Height bmse000512 1 44 5.628 ? Height bmse000512 1 45 5.333 ? Height bmse000512 1 46 6.863 ? Height bmse000512 1 47 4.731 ? Height bmse000512 1 48 5.077 ? Height bmse000512 1 49 5.957 ? Height bmse000512 1 50 9.827 ? Height bmse000512 1 51 10.146 ? Height bmse000512 1 52 10.811 ? Height bmse000512 1 53 13.587 ? Height bmse000512 1 54 12.082 ? Height bmse000512 1 55 10.798 ? Height bmse000512 1 56 8.140 ? Height bmse000512 1 57 8.873 ? Height bmse000512 1 58 9.422 ? Height bmse000512 1 59 7.470 ? Height bmse000512 1 60 8.196 ? Height bmse000512 1 61 9.141 ? Height bmse000512 1 62 16.320 ? Height bmse000512 1 63 11.331 ? Height bmse000512 1 64 8.520 ? Height bmse000512 1 65 14.650 ? Height bmse000512 1 66 8.004 ? Height bmse000512 1 67 6.527 ? Height bmse000512 1 68 4.826 ? Height bmse000512 1 69 10.011 ? Height bmse000512 1 70 8.294 ? Height bmse000512 1 71 19.418 ? Height bmse000512 1 72 13.521 ? Height bmse000512 1 73 9.003 ? Height bmse000512 1 74 8.084 ? Height bmse000512 1 75 7.298 ? Height bmse000512 1 76 101.083 ? Height bmse000512 1 77 2.962 ? Height bmse000512 1 78 3.088 ? Height bmse000512 1 79 5.669 ? Height bmse000512 1 80 5.454 ? Height bmse000512 1 81 5.155 ? Height bmse000512 1 82 5.175 ? Height bmse000512 1 83 2.437 ? Height bmse000512 1 84 2.538 ? Height bmse000512 1 85 3.846 ? Height bmse000512 1 86 4.523 ? Height bmse000512 1 87 6.690 ? Height bmse000512 1 88 7.132 ? Height bmse000512 1 89 3.837 ? Height bmse000512 1 90 3.848 ? Height bmse000512 1 91 98.607 ? Height bmse000512 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 5.733 ? bmse000512 1 2 1 4.333 ? bmse000512 1 3 1 4.323 ? bmse000512 1 4 1 4.294 ? bmse000512 1 5 1 4.284 ? bmse000512 1 6 1 3.160 ? bmse000512 1 7 1 3.150 ? bmse000512 1 8 1 3.141 ? bmse000512 1 9 1 2.722 ? bmse000512 1 10 1 2.716 ? bmse000512 1 11 1 2.698 ? bmse000512 1 12 1 2.692 ? bmse000512 1 13 1 2.679 ? bmse000512 1 14 1 2.669 ? bmse000512 1 15 1 2.663 ? bmse000512 1 16 1 2.460 ? bmse000512 1 17 1 2.450 ? bmse000512 1 18 1 2.430 ? bmse000512 1 19 1 2.426 ? bmse000512 1 20 1 2.416 ? bmse000512 1 21 1 2.397 ? bmse000512 1 22 1 2.387 ? bmse000512 1 23 1 2.370 ? bmse000512 1 24 1 2.362 ? bmse000512 1 25 1 2.355 ? bmse000512 1 26 1 2.335 ? bmse000512 1 27 1 2.328 ? bmse000512 1 28 1 2.320 ? bmse000512 1 29 1 2.304 ? bmse000512 1 30 1 2.278 ? bmse000512 1 31 1 2.057 ? bmse000512 1 32 1 2.051 ? bmse000512 1 33 1 2.041 ? bmse000512 1 34 1 2.031 ? bmse000512 1 35 1 2.024 ? bmse000512 1 36 1 2.014 ? bmse000512 1 37 1 1.890 ? bmse000512 1 38 1 1.885 ? bmse000512 1 39 1 1.876 ? bmse000512 1 40 1 1.864 ? bmse000512 1 41 1 1.859 ? bmse000512 1 42 1 1.852 ? bmse000512 1 43 1 1.845 ? bmse000512 1 44 1 1.841 ? bmse000512 1 45 1 1.832 ? bmse000512 1 46 1 1.825 ? bmse000512 1 47 1 1.807 ? bmse000512 1 48 1 1.801 ? bmse000512 1 49 1 1.787 ? bmse000512 1 50 1 1.767 ? bmse000512 1 51 1 1.757 ? bmse000512 1 52 1 1.746 ? bmse000512 1 53 1 1.732 ? bmse000512 1 54 1 1.723 ? bmse000512 1 55 1 1.707 ? bmse000512 1 56 1 1.696 ? bmse000512 1 57 1 1.677 ? bmse000512 1 58 1 1.669 ? bmse000512 1 59 1 1.661 ? bmse000512 1 60 1 1.655 ? bmse000512 1 61 1 1.647 ? bmse000512 1 62 1 1.639 ? bmse000512 1 63 1 1.632 ? bmse000512 1 64 1 1.621 ? bmse000512 1 65 1 1.609 ? bmse000512 1 66 1 1.597 ? bmse000512 1 67 1 1.591 ? bmse000512 1 68 1 1.579 ? bmse000512 1 69 1 1.450 ? bmse000512 1 70 1 1.445 ? bmse000512 1 71 1 1.427 ? bmse000512 1 72 1 1.406 ? bmse000512 1 73 1 1.396 ? bmse000512 1 74 1 1.382 ? bmse000512 1 75 1 1.372 ? bmse000512 1 76 1 1.190 ? bmse000512 1 77 1 1.147 ? bmse000512 1 78 1 1.138 ? bmse000512 1 79 1 1.120 ? bmse000512 1 80 1 1.114 ? bmse000512 1 81 1 1.095 ? bmse000512 1 82 1 1.088 ? bmse000512 1 83 1 1.070 ? bmse000512 1 84 1 1.061 ? bmse000512 1 85 1 0.999 ? bmse000512 1 86 1 0.991 ? bmse000512 1 87 1 0.976 ? bmse000512 1 88 1 0.969 ? bmse000512 1 89 1 0.954 ? bmse000512 1 90 1 0.945 ? bmse000512 1 91 1 0.705 ? bmse000512 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 bmse000512 _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" ? 30303.0303030303 ? ? bmse000512 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 2 $software_2 ? ? bmse000512 2 4 $software_4 ? ? bmse000512 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000512 2 2 ? ? bmse000512 2 3 ? ? bmse000512 2 4 ? ? bmse000512 2 5 ? ? bmse000512 2 6 ? ? bmse000512 2 7 ? ? bmse000512 2 8 ? ? bmse000512 2 9 ? ? bmse000512 2 10 ? ? bmse000512 2 11 ? ? bmse000512 2 12 ? ? bmse000512 2 13 ? ? bmse000512 2 14 ? ? bmse000512 2 15 ? ? bmse000512 2 16 ? ? bmse000512 2 17 ? ? bmse000512 2 18 ? ? bmse000512 2 19 ? ? bmse000512 2 20 ? ? bmse000512 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 212.433 ? ? bmse000512 2 2 1 199.755 ? ? bmse000512 2 3 1 171.179 ? ? bmse000512 2 4 1 123.930 ? ? bmse000512 2 5 1 89.039 ? ? bmse000512 2 6 1 67.453 ? ? bmse000512 2 7 1 53.322 ? ? bmse000512 2 8 1 50.307 ? ? bmse000512 2 9 1 48.569 ? ? bmse000512 2 10 1 38.580 ? ? bmse000512 2 11 1 35.654 ? ? bmse000512 2 12 1 34.552 ? ? bmse000512 2 13 1 33.901 ? ? bmse000512 2 14 1 32.782 ? ? bmse000512 2 15 1 32.015 ? ? bmse000512 2 16 1 30.122 ? ? bmse000512 2 17 1 23.734 ? ? bmse000512 2 18 1 20.557 ? ? bmse000512 2 19 1 17.384 ? ? bmse000512 2 20 1 15.017 ? ? bmse000512 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_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 ? ? 212.433 ? ? ? 1 1 1 C21 ? bmse000512 2 2 1 ? ? 199.755 ? ? ? 1 1 1 C24 ? bmse000512 2 3 1 ? ? 171.179 ? ? ? 1 1 1 C17 ? bmse000512 2 4 1 ? ? 123.930 ? ? ? 1 1 1 C23 ? bmse000512 2 5 1 ? ? 89.039 ? ? ? 1 1 1 C9 ? bmse000512 2 6 1 ? ? 67.453 ? ? ? 1 1 1 C25 ? bmse000512 2 7 1 ? ? 53.322 ? ? ? 1 1 1 C8 ? bmse000512 2 8 1 ? ? 50.307 ? ? ? 1 1 1 C6 ? bmse000512 2 9 1 ? ? 48.569 ? ? ? 1 1 1 C5 ? bmse000512 2 10 1 ? ? 38.580 ? ? ? 1 1 1 C10 ? bmse000512 2 11 1 ? ? 35.654 ? ? ? 1 1 1 C7 ? bmse000512 2 11 1 ? ? 35.654 ? ? ? 1 1 1 C11 ? bmse000512 2 11 1 ? ? 35.654 ? ? ? 1 1 1 C15 ? bmse000512 2 11 1 ? ? 35.654 ? ? ? 1 1 1 C18 ? bmse000512 2 11 1 ? ? 35.654 ? ? ? 1 1 1 C19 ? bmse000512 2 11 1 ? ? 35.654 ? ? ? 1 1 1 C22 ? bmse000512 2 12 1 ? ? 34.552 ? ? ? 1 1 1 C7 ? bmse000512 2 12 1 ? ? 34.552 ? ? ? 1 1 1 C11 ? bmse000512 2 12 1 ? ? 34.552 ? ? ? 1 1 1 C15 ? bmse000512 2 12 1 ? ? 34.552 ? ? ? 1 1 1 C18 ? bmse000512 2 12 1 ? ? 34.552 ? ? ? 1 1 1 C19 ? bmse000512 2 12 1 ? ? 34.552 ? ? ? 1 1 1 C22 ? bmse000512 2 13 1 ? ? 33.901 ? ? ? 1 1 1 C14 ? bmse000512 2 14 1 ? ? 32.782 ? ? ? 1 1 1 C7 ? bmse000512 2 14 1 ? ? 32.782 ? ? ? 1 1 1 C11 ? bmse000512 2 14 1 ? ? 32.782 ? ? ? 1 1 1 C15 ? bmse000512 2 14 1 ? ? 32.782 ? ? ? 1 1 1 C18 ? bmse000512 2 14 1 ? ? 32.782 ? ? ? 1 1 1 C19 ? bmse000512 2 14 1 ? ? 32.782 ? ? ? 1 1 1 C22 ? bmse000512 2 15 1 ? ? 32.015 ? ? ? 1 1 1 C7 ? bmse000512 2 15 1 ? ? 32.015 ? ? ? 1 1 1 C11 ? bmse000512 2 15 1 ? ? 32.015 ? ? ? 1 1 1 C15 ? bmse000512 2 15 1 ? ? 32.015 ? ? ? 1 1 1 C18 ? bmse000512 2 15 1 ? ? 32.015 ? ? ? 1 1 1 C19 ? bmse000512 2 15 1 ? ? 32.015 ? ? ? 1 1 1 C22 ? bmse000512 2 16 1 ? ? 30.122 ? ? ? 1 1 1 C7 ? bmse000512 2 16 1 ? ? 30.122 ? ? ? 1 1 1 C11 ? bmse000512 2 16 1 ? ? 30.122 ? ? ? 1 1 1 C15 ? bmse000512 2 16 1 ? ? 30.122 ? ? ? 1 1 1 C18 ? bmse000512 2 16 1 ? ? 30.122 ? ? ? 1 1 1 C19 ? bmse000512 2 16 1 ? ? 30.122 ? ? ? 1 1 1 C22 ? bmse000512 2 17 1 ? ? 23.734 ? ? ? 1 1 1 C13 ? bmse000512 2 18 1 ? ? 20.557 ? ? ? 1 1 1 C12 ? bmse000512 2 19 1 ? ? 17.384 ? ? ? 1 1 1 C20 ? bmse000512 2 20 1 ? ? 15.017 ? ? ? 1 1 1 C16 ? bmse000512 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 ? ? bmse000512 2 2 ? ? bmse000512 2 3 ? ? bmse000512 2 4 ? ? bmse000512 2 5 ? ? bmse000512 2 6 ? ? bmse000512 2 7 ? ? bmse000512 2 8 ? ? bmse000512 2 9 ? ? bmse000512 2 10 ? ? bmse000512 2 11 ? ? bmse000512 2 12 ? ? bmse000512 2 13 ? ? bmse000512 2 14 ? ? bmse000512 2 15 ? ? bmse000512 2 16 ? ? bmse000512 2 17 ? ? bmse000512 2 18 ? ? bmse000512 2 19 ? ? bmse000512 2 20 ? ? bmse000512 2 21 ? ? bmse000512 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 43.430 ? Height bmse000512 2 2 36.543 ? Height bmse000512 2 3 42.830 ? Height bmse000512 2 4 69.645 ? Height bmse000512 2 5 34.048 ? Height bmse000512 2 6 54.030 ? Height bmse000512 2 7 66.624 ? Height bmse000512 2 8 59.679 ? Height bmse000512 2 9 34.322 ? Height bmse000512 2 10 45.160 ? Height bmse000512 2 11 42.123 ? Height bmse000512 2 12 67.016 ? Height bmse000512 2 13 56.849 ? Height bmse000512 2 14 44.042 ? Height bmse000512 2 15 44.596 ? Height bmse000512 2 16 53.348 ? Height bmse000512 2 17 63.401 ? Height bmse000512 2 18 49.377 ? Height bmse000512 2 19 59.427 ? Height bmse000512 2 20 54.609 ? Height bmse000512 2 21 44.818 ? Height bmse000512 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 1 212.437 ? bmse000512 2 2 1 199.756 ? bmse000512 2 3 1 171.185 ? bmse000512 2 4 1 123.941 ? bmse000512 2 5 1 89.050 ? bmse000512 2 6 1 67.468 ? bmse000512 2 7 1 53.332 ? bmse000512 2 8 1 50.314 ? bmse000512 2 9 1 48.585 ? bmse000512 2 10 1 38.596 ? bmse000512 2 11 1 35.709 ? bmse000512 2 12 1 35.630 ? bmse000512 2 13 1 34.573 ? bmse000512 2 14 1 33.917 ? bmse000512 2 15 1 32.806 ? bmse000512 2 16 1 32.032 ? bmse000512 2 17 1 30.142 ? bmse000512 2 18 1 23.746 ? bmse000512 2 19 1 20.582 ? bmse000512 2 20 1 17.398 ? bmse000512 2 21 1 15.029 ? bmse000512 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 bmse000512 _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" ? 28943.5600578871 ? ? bmse000512 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 2 $software_2 ? ? bmse000512 3 4 $software_4 ? ? bmse000512 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000512 3 2 ? ? bmse000512 3 3 ? ? bmse000512 3 4 ? ? bmse000512 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 123.934 ? ? bmse000512 3 2 1 53.319 ? ? bmse000512 3 3 1 50.304 ? ? bmse000512 3 4 1 35.616 ? ? bmse000512 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_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 ? ? 123.934 ? ? ? 1 1 1 C23 ? bmse000512 3 2 1 ? ? 53.319 ? ? ? 1 1 1 C8 ? bmse000512 3 3 1 ? ? 50.304 ? ? ? 1 1 1 C6 ? bmse000512 3 4 1 ? ? 35.616 ? ? ? 1 1 1 C7 ? bmse000512 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 bmse000512 _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" ? 28943.5600578871 ? ? bmse000512 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 2 $software_2 ? ? bmse000512 4 4 $software_4 ? ? bmse000512 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000512 4 2 ? ? bmse000512 4 3 ? ? bmse000512 4 4 ? ? bmse000512 4 5 ? ? bmse000512 4 6 ? ? bmse000512 4 7 ? ? bmse000512 4 8 ? ? bmse000512 4 9 ? ? bmse000512 4 10 ? ? bmse000512 4 11 ? ? bmse000512 4 12 ? ? bmse000512 4 13 ? ? bmse000512 4 14 ? ? bmse000512 4 15 ? ? bmse000512 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 1 123.934 ? positive ? ? bmse000512 4 2 1 67.459 ? negative ? ? bmse000512 4 3 1 53.319 ? positive ? ? bmse000512 4 4 1 50.304 ? positive ? ? bmse000512 4 5 1 35.700 ? negative ? ? bmse000512 4 6 1 35.616 ? positive ? ? bmse000512 4 7 1 34.561 ? negative ? ? bmse000512 4 8 1 33.901 ? negative ? ? bmse000512 4 9 1 32.790 ? negative ? ? bmse000512 4 10 1 32.017 ? negative ? ? bmse000512 4 11 1 30.127 ? negative ? ? bmse000512 4 12 1 23.738 ? negative ? ? bmse000512 4 13 1 20.562 ? negative ? ? bmse000512 4 14 1 17.385 ? positive ? ? bmse000512 4 15 1 15.017 ? positive ? ? bmse000512 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_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 ? ? 123.934 ? ? ? 1 1 1 C23 ? bmse000512 4 2 1 ? ? 67.459 ? ? ? 1 1 1 C25 ? bmse000512 4 3 1 ? ? 53.319 ? ? ? 1 1 1 C8 ? bmse000512 4 4 1 ? ? 50.304 ? ? ? 1 1 1 C6 ? bmse000512 4 5 1 ? ? 35.700 ? ? ? 1 1 1 C7 ? bmse000512 4 5 1 ? ? 35.700 ? ? ? 1 1 1 C11 ? bmse000512 4 5 1 ? ? 35.700 ? ? ? 1 1 1 C15 ? bmse000512 4 5 1 ? ? 35.700 ? ? ? 1 1 1 C18 ? bmse000512 4 5 1 ? ? 35.700 ? ? ? 1 1 1 C19 ? bmse000512 4 5 1 ? ? 35.700 ? ? ? 1 1 1 C22 ? bmse000512 4 6 1 ? ? 35.616 ? ? ? 1 1 1 C7 ? bmse000512 4 7 1 ? ? 34.561 ? ? ? 1 1 1 C7 ? bmse000512 4 7 1 ? ? 34.561 ? ? ? 1 1 1 C11 ? bmse000512 4 7 1 ? ? 34.561 ? ? ? 1 1 1 C15 ? bmse000512 4 7 1 ? ? 34.561 ? ? ? 1 1 1 C18 ? bmse000512 4 7 1 ? ? 34.561 ? ? ? 1 1 1 C19 ? bmse000512 4 7 1 ? ? 34.561 ? ? ? 1 1 1 C22 ? bmse000512 4 8 1 ? ? 33.901 ? ? ? 1 1 1 C14 ? bmse000512 4 9 1 ? ? 32.790 ? ? ? 1 1 1 C7 ? bmse000512 4 9 1 ? ? 32.790 ? ? ? 1 1 1 C11 ? bmse000512 4 9 1 ? ? 32.790 ? ? ? 1 1 1 C15 ? bmse000512 4 9 1 ? ? 32.790 ? ? ? 1 1 1 C18 ? bmse000512 4 9 1 ? ? 32.790 ? ? ? 1 1 1 C19 ? bmse000512 4 9 1 ? ? 32.790 ? ? ? 1 1 1 C22 ? bmse000512 4 10 1 ? ? 32.017 ? ? ? 1 1 1 C7 ? bmse000512 4 10 1 ? ? 32.017 ? ? ? 1 1 1 C11 ? bmse000512 4 10 1 ? ? 32.017 ? ? ? 1 1 1 C15 ? bmse000512 4 10 1 ? ? 32.017 ? ? ? 1 1 1 C18 ? bmse000512 4 10 1 ? ? 32.017 ? ? ? 1 1 1 C19 ? bmse000512 4 10 1 ? ? 32.017 ? ? ? 1 1 1 C22 ? bmse000512 4 11 1 ? ? 30.127 ? ? ? 1 1 1 C7 ? bmse000512 4 11 1 ? ? 30.127 ? ? ? 1 1 1 C11 ? bmse000512 4 11 1 ? ? 30.127 ? ? ? 1 1 1 C15 ? bmse000512 4 11 1 ? ? 30.127 ? ? ? 1 1 1 C18 ? bmse000512 4 11 1 ? ? 30.127 ? ? ? 1 1 1 C19 ? bmse000512 4 11 1 ? ? 30.127 ? ? ? 1 1 1 C22 ? bmse000512 4 12 1 ? ? 23.738 ? ? ? 1 1 1 C13 ? bmse000512 4 13 1 ? ? 20.562 ? ? ? 1 1 1 C12 ? bmse000512 4 14 1 ? ? 17.385 ? ? ? 1 1 1 C20 ? bmse000512 4 15 1 ? ? 15.017 ? ? ? 1 1 1 C9 ? bmse000512 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 bmse000512 _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" ? 4699.24812030075 ? ? bmse000512 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000512 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 ? ? bmse000512 5 3 $software_3 ? ? bmse000512 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000512 5 2 ? ? bmse000512 5 3 ? ? bmse000512 5 4 ? ? bmse000512 5 5 ? ? bmse000512 5 6 ? ? bmse000512 5 7 ? ? bmse000512 5 8 ? ? bmse000512 5 9 ? ? bmse000512 5 10 ? ? bmse000512 5 11 ? ? bmse000512 5 12 ? ? bmse000512 5 13 ? ? bmse000512 5 14 ? ? bmse000512 5 15 ? ? bmse000512 5 16 ? ? bmse000512 5 17 ? ? bmse000512 5 18 ? ? bmse000512 5 19 ? ? bmse000512 5 20 ? ? bmse000512 5 21 ? ? bmse000512 5 22 ? ? bmse000512 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.732 ? ? bmse000512 5 1 2 123.903 ? ? bmse000512 5 2 1 4.675 ? ? bmse000512 5 2 2 67.429 ? ? bmse000512 5 3 1 4.307 ? ? bmse000512 5 3 2 67.429 ? ? bmse000512 5 4 1 0.972 ? ? bmse000512 5 4 2 52.828 ? ? bmse000512 5 5 1 1.739 ? ? bmse000512 5 5 2 50.198 ? ? bmse000512 5 6 1 2.034 ? ? bmse000512 5 6 2 35.563 ? ? bmse000512 5 7 1 1.667 ? ? bmse000512 5 7 2 35.563 ? ? bmse000512 5 8 1 2.692 ? ? bmse000512 5 8 2 34.234 ? ? bmse000512 5 9 1 1.608 ? ? bmse000512 5 9 2 34.234 ? ? bmse000512 5 10 1 2.392 ? ? bmse000512 5 10 2 33.579 ? ? bmse000512 5 11 1 2.408 ? ? bmse000512 5 11 2 32.242 ? ? bmse000512 5 12 1 2.289 ? ? bmse000512 5 12 2 32.242 ? ? bmse000512 5 13 1 1.876 ? ? bmse000512 5 13 2 31.583 ? ? bmse000512 5 14 1 1.102 ? ? bmse000512 5 14 2 31.578 ? ? bmse000512 5 15 1 1.761 ? ? bmse000512 5 15 2 29.589 ? ? bmse000512 5 16 1 1.437 ? ? bmse000512 5 16 2 29.589 ? ? bmse000512 5 17 1 1.835 ? ? bmse000512 5 17 2 23.627 ? ? bmse000512 5 18 1 1.392 ? ? bmse000512 5 18 2 23.627 ? ? bmse000512 5 19 1 1.662 ? ? bmse000512 5 19 2 20.298 ? ? bmse000512 5 20 1 1.416 ? ? bmse000512 5 20 2 20.298 ? ? bmse000512 5 21 1 1.191 ? ? bmse000512 5 21 2 16.978 ? ? bmse000512 5 22 1 0.706 ? ? bmse000512 5 22 2 15.006 ? ? bmse000512 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_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 ? ? 5.732 ? ? ? 1 1 1 H52 ? bmse000512 5 1 2 ? ? 123.903 ? ? ? 1 1 1 C23 ? bmse000512 5 2 1 ? ? 4.675 ? ? ? 1 1 1 H53 ? bmse000512 5 2 1 ? ? 4.675 ? ? ? 1 1 1 H54 ? bmse000512 5 2 2 ? ? 67.429 ? ? ? 1 1 1 C25 ? bmse000512 5 3 1 ? ? 4.307 ? ? ? 1 1 1 H53 ? bmse000512 5 3 1 ? ? 4.307 ? ? ? 1 1 1 H54 ? bmse000512 5 3 2 ? ? 67.429 ? ? ? 1 1 1 C25 ? bmse000512 5 4 1 ? ? 0.972 ? ? ? 1 1 1 H28 ? bmse000512 5 4 2 ? ? 52.828 ? ? ? 1 1 1 C8 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H26 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H27 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H29 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H30 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H31 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H32 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H33 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H34 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H35 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H36 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H37 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H38 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H50 ? bmse000512 5 5 1 ? ? 1.739 ? ? ? 1 1 1 H51 ? bmse000512 5 5 2 ? ? 50.198 ? ? ? 1 1 1 C6 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H26 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H27 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H29 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H30 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H31 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H32 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H33 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H34 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H35 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H36 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H37 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H38 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H50 ? bmse000512 5 6 1 ? ? 2.034 ? ? ? 1 1 1 H51 ? bmse000512 5 6 2 ? ? 35.563 ? ? ? 1 1 1 C7 ? bmse000512 5 6 2 ? ? 35.563 ? ? ? 1 1 1 C11 ? bmse000512 5 6 2 ? ? 35.563 ? ? ? 1 1 1 C15 ? bmse000512 5 6 2 ? ? 35.563 ? ? ? 1 1 1 C18 ? bmse000512 5 6 2 ? ? 35.563 ? ? ? 1 1 1 C19 ? bmse000512 5 6 2 ? ? 35.563 ? ? ? 1 1 1 C22 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H26 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H27 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H29 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H30 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H31 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H32 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H33 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H34 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H35 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H36 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H37 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H38 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H50 ? bmse000512 5 7 1 ? ? 1.667 ? ? ? 1 1 1 H51 ? bmse000512 5 7 2 ? ? 35.563 ? ? ? 1 1 1 C7 broad bmse000512 5 7 2 ? ? 35.563 ? ? ? 1 1 1 C11 broad bmse000512 5 7 2 ? ? 35.563 ? ? ? 1 1 1 C15 broad bmse000512 5 7 2 ? ? 35.563 ? ? ? 1 1 1 C18 broad bmse000512 5 7 2 ? ? 35.563 ? ? ? 1 1 1 C19 broad bmse000512 5 7 2 ? ? 35.563 ? ? ? 1 1 1 C22 broad bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H26 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H27 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H29 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H30 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H31 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H32 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H33 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H34 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H35 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H36 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H37 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H38 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H50 ? bmse000512 5 8 1 ? ? 2.692 ? ? ? 1 1 1 H51 ? bmse000512 5 8 2 ? ? 34.234 ? ? ? 1 1 1 C14 "Long range coupling with peak(s) to c13" bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H26 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H27 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H29 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H30 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H31 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H32 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H33 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H34 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H35 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H36 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H37 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H38 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H50 ? bmse000512 5 9 1 ? ? 1.608 ? ? ? 1 1 1 H51 ? bmse000512 5 9 2 ? ? 34.234 ? ? ? 1 1 1 C14 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H26 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H27 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H29 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H30 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H31 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H32 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H33 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H34 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H35 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H36 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H37 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H38 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H50 ? bmse000512 5 10 1 ? ? 2.392 ? ? ? 1 1 1 H51 ? bmse000512 5 10 2 ? ? 33.579 ? ? ? 1 1 1 C7 ? bmse000512 5 10 2 ? ? 33.579 ? ? ? 1 1 1 C11 ? bmse000512 5 10 2 ? ? 33.579 ? ? ? 1 1 1 C15 ? bmse000512 5 10 2 ? ? 33.579 ? ? ? 1 1 1 C18 ? bmse000512 5 10 2 ? ? 33.579 ? ? ? 1 1 1 C19 ? bmse000512 5 10 2 ? ? 33.579 ? ? ? 1 1 1 C22 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H26 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H27 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H29 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H30 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H31 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H32 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H33 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H34 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H35 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H36 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H37 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H38 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H50 ? bmse000512 5 11 1 ? ? 2.408 ? ? ? 1 1 1 H51 ? bmse000512 5 11 2 ? ? 32.242 ? ? ? 1 1 1 C7 ? bmse000512 5 11 2 ? ? 32.242 ? ? ? 1 1 1 C11 ? bmse000512 5 11 2 ? ? 32.242 ? ? ? 1 1 1 C15 ? bmse000512 5 11 2 ? ? 32.242 ? ? ? 1 1 1 C18 ? bmse000512 5 11 2 ? ? 32.242 ? ? ? 1 1 1 C19 ? bmse000512 5 11 2 ? ? 32.242 ? ? ? 1 1 1 C22 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H26 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H27 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H29 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H30 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H31 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H32 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H33 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H34 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H35 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H36 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H37 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H38 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H50 ? bmse000512 5 12 1 ? ? 2.289 ? ? ? 1 1 1 H51 ? bmse000512 5 12 2 ? ? 32.242 ? ? ? 1 1 1 C7 ? bmse000512 5 12 2 ? ? 32.242 ? ? ? 1 1 1 C11 ? bmse000512 5 12 2 ? ? 32.242 ? ? ? 1 1 1 C15 ? bmse000512 5 12 2 ? ? 32.242 ? ? ? 1 1 1 C18 ? bmse000512 5 12 2 ? ? 32.242 ? ? ? 1 1 1 C19 ? bmse000512 5 12 2 ? ? 32.242 ? ? ? 1 1 1 C22 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H26 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H27 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H29 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H30 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H31 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H32 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H33 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H34 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H35 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H36 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H37 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H38 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H50 ? bmse000512 5 13 1 ? ? 1.876 ? ? ? 1 1 1 H51 ? bmse000512 5 13 2 ? ? 31.583 ? ? ? 1 1 1 C7 ? bmse000512 5 13 2 ? ? 31.583 ? ? ? 1 1 1 C11 ? bmse000512 5 13 2 ? ? 31.583 ? ? ? 1 1 1 C15 ? bmse000512 5 13 2 ? ? 31.583 ? ? ? 1 1 1 C18 ? bmse000512 5 13 2 ? ? 31.583 ? ? ? 1 1 1 C19 ? bmse000512 5 13 2 ? ? 31.583 ? ? ? 1 1 1 C22 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H26 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H27 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H29 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H30 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H31 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H32 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H33 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H34 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H35 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H36 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H37 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H38 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H50 ? bmse000512 5 14 1 ? ? 1.102 ? ? ? 1 1 1 H51 ? bmse000512 5 14 2 ? ? 31.578 ? ? ? 1 1 1 C7 ? bmse000512 5 14 2 ? ? 31.578 ? ? ? 1 1 1 C11 ? bmse000512 5 14 2 ? ? 31.578 ? ? ? 1 1 1 C15 ? bmse000512 5 14 2 ? ? 31.578 ? ? ? 1 1 1 C18 ? bmse000512 5 14 2 ? ? 31.578 ? ? ? 1 1 1 C19 ? bmse000512 5 14 2 ? ? 31.578 ? ? ? 1 1 1 C22 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H26 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H27 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H29 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H30 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H31 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H32 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H33 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H34 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H35 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H36 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H37 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H38 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H50 ? bmse000512 5 15 1 ? ? 1.761 ? ? ? 1 1 1 H51 ? bmse000512 5 15 2 ? ? 29.589 ? ? ? 1 1 1 C7 ? bmse000512 5 15 2 ? ? 29.589 ? ? ? 1 1 1 C11 ? bmse000512 5 15 2 ? ? 29.589 ? ? ? 1 1 1 C15 ? bmse000512 5 15 2 ? ? 29.589 ? ? ? 1 1 1 C18 ? bmse000512 5 15 2 ? ? 29.589 ? ? ? 1 1 1 C19 ? bmse000512 5 15 2 ? ? 29.589 ? ? ? 1 1 1 C22 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H26 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H27 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H29 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H30 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H31 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H32 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H33 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H34 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H35 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H36 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H37 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H38 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H50 ? bmse000512 5 16 1 ? ? 1.437 ? ? ? 1 1 1 H51 ? bmse000512 5 16 2 ? ? 29.589 ? ? ? 1 1 1 C7 ? bmse000512 5 16 2 ? ? 29.589 ? ? ? 1 1 1 C11 ? bmse000512 5 16 2 ? ? 29.589 ? ? ? 1 1 1 C15 ? bmse000512 5 16 2 ? ? 29.589 ? ? ? 1 1 1 C18 ? bmse000512 5 16 2 ? ? 29.589 ? ? ? 1 1 1 C19 ? bmse000512 5 16 2 ? ? 29.589 ? ? ? 1 1 1 C22 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H26 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H27 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H29 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H30 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H31 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H32 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H33 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H34 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H35 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H36 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H37 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H38 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H50 ? bmse000512 5 17 1 ? ? 1.835 ? ? ? 1 1 1 H51 ? bmse000512 5 17 2 ? ? 23.627 ? ? ? 1 1 1 C13 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H26 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H27 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H29 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H30 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H31 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H32 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H33 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H34 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H35 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H36 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H37 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H38 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H50 ? bmse000512 5 18 1 ? ? 1.392 ? ? ? 1 1 1 H51 ? bmse000512 5 18 2 ? ? 23.627 ? ? ? 1 1 1 C13 "Long range coupling with peak(s) to c6" bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H26 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H27 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H29 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H30 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H31 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H32 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H33 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H34 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H35 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H36 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H37 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H38 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H50 ? bmse000512 5 19 1 ? ? 1.662 ? ? ? 1 1 1 H51 ? bmse000512 5 19 2 ? ? 20.298 ? ? ? 1 1 1 C12 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H26 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H27 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H29 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H30 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H31 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H32 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H33 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H34 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H35 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H36 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H37 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H38 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H50 ? bmse000512 5 20 1 ? ? 1.416 ? ? ? 1 1 1 H51 ? bmse000512 5 20 2 ? ? 20.298 ? ? ? 1 1 1 C12 "Long range coupling with peak(s) to c8" bmse000512 5 21 1 ? ? 1.191 ? ? ? 1 1 1 H46 ? bmse000512 5 21 1 ? ? 1.191 ? ? ? 1 1 1 H47 ? bmse000512 5 21 1 ? ? 1.191 ? ? ? 1 1 1 H48 ? bmse000512 5 21 2 ? ? 16.978 ? ? ? 1 1 1 C20 ? bmse000512 5 22 1 ? ? 0.706 ? ? ? 1 1 1 H39 ? bmse000512 5 22 1 ? ? 0.706 ? ? ? 1 1 1 H40 ? bmse000512 5 22 1 ? ? 0.706 ? ? ? 1 1 1 H41 ? bmse000512 5 22 2 ? ? 15.006 ? ? ? 1 1 1 C16 ? bmse000512 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 bmse000512 _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" ? 6510.41666666667 ? ? bmse000512 6 2 C 13 "Full C" ? 28901.7341040462 ? ? bmse000512 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 ? ? bmse000512 6 3 $software_3 ? ? bmse000512 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000512 6 2 ? ? bmse000512 6 3 ? ? bmse000512 6 4 ? ? bmse000512 6 5 ? ? bmse000512 6 6 ? ? bmse000512 6 7 ? ? bmse000512 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.702 ? ? bmse000512 6 1 2 215.181 ? ? bmse000512 6 2 1 0.738 ? ? bmse000512 6 2 2 89.126 ? ? bmse000512 6 3 1 0.747 ? ? bmse000512 6 3 2 50.525 ? ? bmse000512 6 4 1 1.224 ? ? bmse000512 6 4 2 38.713 ? ? bmse000512 6 5 1 1.224 ? ? bmse000512 6 5 2 53.689 ? ? bmse000512 6 6 1 5.781 ? ? bmse000512 6 6 2 39.607 ? ? bmse000512 6 7 1 5.781 ? ? bmse000512 6 7 2 32.893 ? ? bmse000512 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_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 ? ? 4.702 ? ? ? 1 1 1 H53 ? bmse000512 6 1 1 ? ? 4.702 ? ? ? 1 1 1 H54 ? bmse000512 6 1 2 ? ? 215.181 ? ? ? 1 1 1 C21 ? bmse000512 6 2 1 ? ? 0.738 ? ? ? 1 1 1 H39 ? bmse000512 6 2 1 ? ? 0.738 ? ? ? 1 1 1 H40 ? bmse000512 6 2 1 ? ? 0.738 ? ? ? 1 1 1 H41 ? bmse000512 6 2 2 ? ? 89.126 ? ? ? 1 1 1 C9 ? bmse000512 6 3 1 ? ? 0.747 ? ? ? 1 1 1 H39 ? bmse000512 6 3 1 ? ? 0.747 ? ? ? 1 1 1 H40 ? bmse000512 6 3 1 ? ? 0.747 ? ? ? 1 1 1 H41 ? bmse000512 6 3 2 ? ? 50.525 ? ? ? 1 1 1 C6 ? bmse000512 6 4 1 ? ? 1.224 ? ? ? 1 1 1 H46 ? bmse000512 6 4 1 ? ? 1.224 ? ? ? 1 1 1 H47 ? bmse000512 6 4 1 ? ? 1.224 ? ? ? 1 1 1 H48 ? bmse000512 6 4 2 ? ? 38.713 ? ? ? 1 1 1 C10 ? bmse000512 6 5 1 ? ? 1.224 ? ? ? 1 1 1 H46 ? bmse000512 6 5 1 ? ? 1.224 ? ? ? 1 1 1 H47 ? bmse000512 6 5 1 ? ? 1.224 ? ? ? 1 1 1 H48 ? bmse000512 6 5 2 ? ? 53.689 ? ? ? 1 1 1 C8 ? bmse000512 6 6 1 ? ? 5.781 ? ? ? 1 1 1 H52 ? bmse000512 6 6 2 ? ? 39.607 ? ? ? 1 1 1 C10 ? bmse000512 6 7 1 ? ? 5.781 ? ? ? 1 1 1 H52 ? bmse000512 6 7 2 ? ? 32.893 ? ? ? 1 1 1 C22 ? bmse000512 6 stop_ save_