data_bmse000511 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000511 _Entry.Title quinidine _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 quinidine 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 ? ? bmse000511 2 Mark Anderson E. ? bmse000511 3 John Markley L. ? bmse000511 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 bmse000511 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000511 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 20 bmse000511 "1H chemical shifts" 24 bmse000511 "1H chemical shifts" 24 bmse000511 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" bmse000511 2 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000511 3 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000511 4 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000511 5 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000511 6 2009-01-06 2009-01-06 update Author "13C transition lists, 1H transition lists, Assignments by Francisca Jofre" bmse000511 7 2009-06-05 2009-06-05 update Author "Updated data with new 13C reference" bmse000511 8 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000511 9 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000511 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000511 11 2010-03-08 2010-03-08 update Author "updated peak lists and data because of new referencing" bmse000511 12 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000511 13 2010-11-11 2010-11-11 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000511 14 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000511 15 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000511 16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000511 17 2011-04-08 2011-04-08 update BMRB "Removed empty _Peak_general_char loops and null rows" bmse000511 18 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000511 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000511 20 2011-09-21 2011-09-21 update BMRB "Standardized Experiment_file data paths" bmse000511 21 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000511 22 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000511 23 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165292 to database loop" bmse000511 24 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000511 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000511 _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. ? bmse000511 1 2 T. Barrett T. ? ? bmse000511 1 3 D. Benson D. A. ? bmse000511 1 4 S. Bryant S. H. ? bmse000511 1 5 K. Canese K. ? ? bmse000511 1 6 V. Chetvenin V. ? ? bmse000511 1 7 D. Church D. M. ? bmse000511 1 8 M. DiCuccio M. ? ? bmse000511 1 9 R. Edgar R. ? ? bmse000511 1 10 S. Federhen S. ? ? bmse000511 1 11 L. Geer L. Y. ? bmse000511 1 12 W. Helmberg W. ? ? bmse000511 1 13 Y. Kapustin Y. ? ? bmse000511 1 14 D. Kenton D. L. ? bmse000511 1 15 O. Khovayko O. ? ? bmse000511 1 16 D. Lipman D. J. ? bmse000511 1 17 T. Madden T. L. ? bmse000511 1 18 D. Maglott D. R. ? bmse000511 1 19 J. Ostell J. ? ? bmse000511 1 20 K. Pruitt K. D. ? bmse000511 1 21 G. Schuler G. D. ? bmse000511 1 22 L. Schriml L. M. ? bmse000511 1 23 E. Sequeira E. ? ? bmse000511 1 24 S. Sherry S. T. ? bmse000511 1 25 K. Sirotkin K. ? ? bmse000511 1 26 A. Souvorov A. ? ? bmse000511 1 27 G. Starchenko G. ? ? bmse000511 1 28 T. Suzek T. O. ? bmse000511 1 29 R. Tatusov R. ? ? bmse000511 1 30 T. Tatusova T. A. ? bmse000511 1 31 L. Bagner L. ? ? bmse000511 1 32 E. Yaschenko E. ? ? bmse000511 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000511 _Assembly.ID 1 _Assembly.Name quinidine _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 quinidine 1 $quinidine yes native no no ? ? ? bmse000511 1 stop_ save_ save_quinidine _Entity.Sf_category entity _Entity.Sf_framecode quinidine _Entity.Entry_ID bmse000511 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name quinidine _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 bmse000511 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 bmse000511 _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 $quinidine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000511 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 bmse000511 _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 $quinidine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000511 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000511 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name quinidine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000511 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/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 yes _Chem_comp.Formula 'C20 H24 N2 O2' _Chem_comp.Formula_weight 324.41676 _Chem_comp.Formula_mono_iso_wt_nat 324.183778025 _Chem_comp.Formula_mono_iso_wt_13C 344.250874781 _Chem_comp.Formula_mono_iso_wt_15N 326.1778478114 _Chem_comp.Formula_mono_iso_wt_13C_15N 346.2449445674 _Chem_comp.Image_file_name standards/quinidine/lit/441074.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/quinidine/lit/441074.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 Quinidex synonym bmse000511 1 Conchinine synonym bmse000511 1 Pitayine synonym bmse000511 1 Cin-quin synonym bmse000511 1 Auriquin synonym bmse000511 1 "Quinidine Sulfate" synonym bmse000511 1 Quiniduran synonym bmse000511 1 Conquinine synonym bmse000511 1 (8R,9S)-Quinidine synonym bmse000511 1 Quinidine synonym bmse000511 1 Chinidine synonym bmse000511 1 "Quinidine Gluconate" synonym bmse000511 1 6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol synonym bmse000511 1 "(9S)-6'-methoxycinchonan-9-ol" synonym bmse000511 1 Conchinin synonym bmse000511 1 Coccinine synonym bmse000511 1 (S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol synonym bmse000511 1 Quinicardine synonym bmse000511 1 beta-Quinine synonym bmse000511 1 "(3'.alpha., 9S)-6'-Methoxycinchonan-9-ol" synonym bmse000511 1 (+)-Quinidine synonym bmse000511 1 alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol synonym bmse000511 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 (S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol PUBCHEM_IUPAC_NAME bmse000511 1 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000511 1 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol PUBCHEM_IUPAC_OPENEYE_NAME bmse000511 1 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinyl-2-quinuclidinyl]methanol PUBCHEM_IUPAC_CAS_NAME bmse000511 1 (S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000511 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O bmse000511 1 isomeric COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O bmse000511 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 ? ? ? ? 8.9536 0.0065 bmse000511 1 O2 O ? ? ? ? 11.6177 1.4823 bmse000511 1 N3 N ? ? ? ? 6.5299 -1.2092 bmse000511 1 N4 N ? ? ? ? 8.0875 3.5065 bmse000511 1 C5 C ? ? ? ? 5.6639 -1.7092 bmse000511 1 C6 C ? ? ? ? 7.2215 0.0065 bmse000511 1 C7 C ? ? ? ? 6.2556 0.2653 bmse000511 1 C8 C ? ? ? ? 3.7321 -1.1916 bmse000511 1 C9 C ? ? ? ? 6.4227 -3.5412 bmse000511 1 C10 C ? ? ? ? 3.9909 -0.2256 bmse000511 1 C11 C ? ? ? ? 7.2888 -3.0412 bmse000511 1 C12 C ? ? ? ? 8.0875 0.5065 bmse000511 1 C13 C ? ? ? ? 2.8660 -1.6916 bmse000511 1 C14 C ? ? ? ? 8.0875 1.5065 bmse000511 1 C15 C ? ? ? ? 2.0000 -1.1916 bmse000511 1 C16 C ? ? ? ? 8.9536 2.0065 bmse000511 1 C17 C ? ? ? ? 7.2215 2.0065 bmse000511 1 C18 C ? ? ? ? 8.9536 3.0065 bmse000511 1 C19 C ? ? ? ? 9.8475 1.4718 bmse000511 1 C20 C ? ? ? ? 7.2215 3.0065 bmse000511 1 C21 C ? ? ? ? 9.8475 3.5412 bmse000511 1 C22 C ? ? ? ? 10.7536 1.9857 bmse000511 1 C23 C ? ? ? ? 10.7536 3.0273 bmse000511 1 C24 C ? ? ? ? 12.4856 1.9790 bmse000511 1 H25 H ? ? ? ? 4.9278 -2.1342 bmse000511 1 H26 H ? ? ? ? 7.8245 -0.5926 bmse000511 1 H27 H ? ? ? ? 6.4219 0.8626 bmse000511 1 H28 H ? ? ? ? 5.6600 0.4375 bmse000511 1 H29 H ? ? ? ? 3.8130 -1.8063 bmse000511 1 H30 H ? ? ? ? 5.8608 -3.8032 bmse000511 1 H31 H ? ? ? ? 6.7090 -4.0911 bmse000511 1 H32 H ? ? ? ? 4.1939 0.3602 bmse000511 1 H33 H ? ? ? ? 3.3982 -0.0438 bmse000511 1 H34 H ? ? ? ? 7.5750 -3.5911 bmse000511 1 H35 H ? ? ? ? 7.8507 -2.7791 bmse000511 1 H36 H ? ? ? ? 8.6245 0.8165 bmse000511 1 H37 H ? ? ? ? 2.8660 -2.3116 bmse000511 1 H38 H ? ? ? ? 8.9536 -0.6135 bmse000511 1 H39 H ? ? ? ? 2.0000 -0.5716 bmse000511 1 H40 H ? ? ? ? 1.4631 -1.5016 bmse000511 1 H41 H ? ? ? ? 6.6846 1.6965 bmse000511 1 H42 H ? ? ? ? 9.8403 0.8519 bmse000511 1 H43 H ? ? ? ? 6.6846 3.3165 bmse000511 1 H44 H ? ? ? ? 9.8403 4.1611 bmse000511 1 H45 H ? ? ? ? 11.2893 3.3394 bmse000511 1 H46 H ? ? ? ? 12.7935 1.4409 bmse000511 1 H47 H ? ? ? ? 13.0237 2.2869 bmse000511 1 H48 H ? ? ? ? 12.1777 2.5171 bmse000511 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 bmse000511 1 O2 O2 BMRB bmse000511 1 N3 N3 BMRB bmse000511 1 N4 N4 BMRB bmse000511 1 C5 C5 BMRB bmse000511 1 C6 C6 BMRB bmse000511 1 C7 C7 BMRB bmse000511 1 C8 C8 BMRB bmse000511 1 C9 C9 BMRB bmse000511 1 C10 C10 BMRB bmse000511 1 C11 C11 BMRB bmse000511 1 C12 C12 BMRB bmse000511 1 C13 C13 BMRB bmse000511 1 C14 C14 BMRB bmse000511 1 C15 C15 BMRB bmse000511 1 C16 C16 BMRB bmse000511 1 C17 C17 BMRB bmse000511 1 C18 C18 BMRB bmse000511 1 C19 C19 BMRB bmse000511 1 C20 C20 BMRB bmse000511 1 C21 C21 BMRB bmse000511 1 C22 C22 BMRB bmse000511 1 C23 C23 BMRB bmse000511 1 C24 C24 BMRB bmse000511 1 H25 H25 BMRB bmse000511 1 H26 H26 BMRB bmse000511 1 H27 H27 BMRB bmse000511 1 H28 H28 BMRB bmse000511 1 H29 H29 BMRB bmse000511 1 H30 H30 BMRB bmse000511 1 H31 H31 BMRB bmse000511 1 H32 H32 BMRB bmse000511 1 H33 H33 BMRB bmse000511 1 H34 H34 BMRB bmse000511 1 H35 H35 BMRB bmse000511 1 H36 H36 BMRB bmse000511 1 H37 H37 BMRB bmse000511 1 H38 H38 BMRB bmse000511 1 H39 H39 BMRB bmse000511 1 H40 H40 BMRB bmse000511 1 H41 H41 BMRB bmse000511 1 H42 H42 BMRB bmse000511 1 H43 H43 BMRB bmse000511 1 H44 H44 BMRB bmse000511 1 H45 H45 BMRB bmse000511 1 H46 H46 BMRB bmse000511 1 H47 H47 BMRB bmse000511 1 H48 H48 BMRB bmse000511 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 C12 O1 ? bmse000511 1 2 covalent SING O1 H38 ? bmse000511 1 3 covalent SING O2 C22 ? bmse000511 1 4 covalent SING O2 C24 ? bmse000511 1 5 covalent SING N3 C6 ? bmse000511 1 6 covalent SING N3 C10 ? bmse000511 1 7 covalent SING N3 C11 ? bmse000511 1 8 covalent DOUB N4 C18 ? bmse000511 1 9 covalent SING N4 C20 ? bmse000511 1 10 covalent SING C5 C7 ? bmse000511 1 11 covalent SING C5 C8 ? bmse000511 1 12 covalent SING C5 C9 ? bmse000511 1 13 covalent SING C5 H25 ? bmse000511 1 14 covalent SING C6 C7 ? bmse000511 1 15 covalent SING C6 C12 ? bmse000511 1 16 covalent SING C6 H26 ? bmse000511 1 17 covalent SING C7 H27 ? bmse000511 1 18 covalent SING C7 H28 ? bmse000511 1 19 covalent SING C8 C10 ? bmse000511 1 20 covalent SING C8 C13 ? bmse000511 1 21 covalent SING C8 H29 ? bmse000511 1 22 covalent SING C9 C11 ? bmse000511 1 23 covalent SING C9 H30 ? bmse000511 1 24 covalent SING C9 H31 ? bmse000511 1 25 covalent SING C10 H32 ? bmse000511 1 26 covalent SING C10 H33 ? bmse000511 1 27 covalent SING C11 H34 ? bmse000511 1 28 covalent SING C11 H35 ? bmse000511 1 29 covalent SING C12 C14 ? bmse000511 1 30 covalent SING C12 H36 ? bmse000511 1 31 covalent DOUB C13 C15 ? bmse000511 1 32 covalent SING C13 H37 ? bmse000511 1 33 covalent DOUB C14 C16 ? bmse000511 1 34 covalent SING C14 C17 ? bmse000511 1 35 covalent SING C15 H39 ? bmse000511 1 36 covalent SING C15 H40 ? bmse000511 1 37 covalent SING C16 C18 ? bmse000511 1 38 covalent SING C16 C19 ? bmse000511 1 39 covalent DOUB C17 C20 ? bmse000511 1 40 covalent SING C17 H41 ? bmse000511 1 41 covalent SING C18 C21 ? bmse000511 1 42 covalent DOUB C19 C22 ? bmse000511 1 43 covalent SING C19 H42 ? bmse000511 1 44 covalent SING C20 H43 ? bmse000511 1 45 covalent DOUB C21 C23 ? bmse000511 1 46 covalent SING C21 H44 ? bmse000511 1 47 covalent SING C22 C23 ? bmse000511 1 48 covalent SING C23 H45 ? bmse000511 1 49 covalent SING C24 H46 ? bmse000511 1 50 covalent SING C24 H47 ? bmse000511 1 51 covalent SING C24 H48 ? bmse000511 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 85165292 sid ? quinidine ? "matching entry" ? bmse000511 1 no PubChem 441074 cid ? quinidine ? "matching entry" ? bmse000511 1 no PubChem 48425589 sid ? quinidine ? "matching entry" ? bmse000511 1 no PubChem 36884991 sid ? quinidine ? "matching entry" ? bmse000511 1 no PubChem 8758 sid ? quinidine ? "matching entry" ? bmse000511 1 no PubChem 46505356 sid ? quinidine ? "matching entry" ? bmse000511 1 no PubChem 24899331 sid ? quinidine ? "matching entry" ? bmse000511 1 no PubChem 26683925 sid ? quinidine ? "matching entry" ? bmse000511 1 no PubChem 24775681 sid ? quinidine ? "matching entry" ? bmse000511 1 no PubChem 11537615 sid ? quinidine ? "matching entry" ? bmse000511 1 no PubChem 17389531 sid ? quinidine ? "matching entry" ? bmse000511 1 no "CAS Registry" 56-54-2 "registry number" ? quinidine ? "matching entry" ? bmse000511 1 no Sigma-Aldrich Q3625_SIGMA ? ? quinidine ? "matching entry" ? bmse000511 1 no ChEBI CHEBI:28593 ? ? quinidine ? "matching entry" ? bmse000511 1 no ChemSpider 389880 ? ? quinidine ? "matching entry" ? bmse000511 1 no NIAID 012009 ? ? quinidine ? "matching entry" ? bmse000511 1 no "EPA DSSTox" 33952 ? ? quinidine ? "matching entry" ? bmse000511 1 no DrugBank DB00908 ? ? quinidine ? "matching entry" ? bmse000511 1 no KEGG C06527 "compound ID" ? quinidine ? "matching entry" ? bmse000511 1 no NCGC NCGC00091231-01 ? ? quinidine ? "matching entry" ? bmse000511 1 yes MMCD cq_03709 ? ? quinidine ? "matching entry" ? bmse000511 1 yes MDL MFCD00135581 ? ? quinidine ? "matching entry" ? bmse000511 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 bmse000511 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000511 _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 quinidine "natural abundance" 1 $quinidine ? Solute Saturated ? ? 1 ? Sigma quinidine n/a bmse000511 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000511 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000511 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 bmse000511 _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 bmse000511 1 temperature 298 ? K bmse000511 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000511 _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" ? ? bmse000511 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000511 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000511 _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" ? ? bmse000511 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000511 2 Processing bmse000511 2 "Data analysis" bmse000511 2 "Peak picking" bmse000511 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000511 _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" ? ? bmse000511 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000511 3 "Peak picking" bmse000511 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000511 _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." ? ? bmse000511 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000511 4 "Peak picking" bmse000511 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000511 _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 bmse000511 _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 ? ? bmse000511 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000511 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000511 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000511 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000511 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000511 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000511 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000511 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/quinidine/nmr/bmse000511/1H/* "Time-domain (raw spectral data)" ? bmse000511 1 1 standards/quinidine/nmr/bmse000511/spectra_png/1H.png "Spectral image" ? bmse000511 1 2 standards/quinidine/nmr/bmse000511/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000511 1 2 standards/quinidine/nmr/bmse000511/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000511 1 3 standards/quinidine/nmr/bmse000511/13C/* "Time-domain (raw spectral data)" ? bmse000511 1 3 standards/quinidine/nmr/bmse000511/spectra_png/13C.png "Spectral image" ? bmse000511 1 4 standards/quinidine/nmr/bmse000511/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000511 1 4 standards/quinidine/nmr/bmse000511/spectra_png/DEPT_90.png "Spectral image" ? bmse000511 1 5 standards/quinidine/nmr/bmse000511/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000511 1 5 standards/quinidine/nmr/bmse000511/spectra_png/DEPT_135.png "Spectral image" ? bmse000511 1 6 standards/quinidine/nmr/bmse000511/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000511 1 6 standards/quinidine/nmr/bmse000511/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000511 1 7 standards/quinidine/nmr/bmse000511/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000511 1 7 standards/quinidine/nmr/bmse000511/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000511 1 8 standards/quinidine/nmr/bmse000511/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000511 1 8 standards/quinidine/nmr/bmse000511/spectra_png/HH_COSY.png "Spectral image" ? bmse000511 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 bmse000511 _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 ? ? ? bmse000511 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000511 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 bmse000511 _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 bmse000511 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000511 1 3 "1D 13C" 1 $sample_1 bmse000511 1 4 "1D DEPT90" 1 $sample_1 bmse000511 1 5 "1D DEPT135" 1 $sample_1 bmse000511 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000511 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000511 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000511 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 ? ? bmse000511 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 28.270 ? ? 1 ? ? ? C5 ? bmse000511 1 2 1 1 1 C6 C 13 59.784 ? ? 1 ? ? ? C6 ? bmse000511 1 3 1 1 1 C7 C 13 21.186 ? ? 1 ? ? ? C7 ? bmse000511 1 4 1 1 1 C8 C 13 40.136 ? ? 1 ? ? ? C8 ? bmse000511 1 5 1 1 1 C9 C 13 26.485 ? ? 1 ? ? ? C9 ? bmse000511 1 6 1 1 1 C10 C 13 50.181 ? ? 4 ? ? ? C10 ? bmse000511 1 7 1 1 1 C11 C 13 49.663 ? ? 4 ? ? ? C11 ? bmse000511 1 8 1 1 1 C12 C 13 71.981 ? ? 1 ? ? ? C12 ? bmse000511 1 9 1 1 1 C13 C 13 140.737 ? ? 1 ? ? ? C13 ? bmse000511 1 10 1 1 1 C14 C 13 148.040 ? ? 1 ? ? ? C14 ? bmse000511 1 11 1 1 1 C15 C 13 114.498 ? ? 1 ? ? ? C15 ? bmse000511 1 12 1 1 1 C16 C 13 126.617 ? ? 1 ? ? ? C16 ? bmse000511 1 13 1 1 1 C17 C 13 118.468 ? ? 1 ? ? ? C17 ? bmse000511 1 14 1 1 1 C18 C 13 144.041 ? ? 1 ? ? ? C18 ? bmse000511 1 15 1 1 1 C19 C 13 101.301 ? ? 1 ? ? ? C19 ? bmse000511 1 16 1 1 1 C20 C 13 147.495 ? ? 1 ? ? ? C20 ? bmse000511 1 17 1 1 1 C21 C 13 131.405 ? ? 1 ? ? ? C21 ? bmse000511 1 18 1 1 1 C22 C 13 157.609 ? ? 1 ? ? ? C22 ? bmse000511 1 19 1 1 1 C23 C 13 121.435 ? ? 1 ? ? ? C23 ? bmse000511 1 20 1 1 1 C24 C 13 55.590 ? ? 1 ? ? ? C24 ? bmse000511 1 21 1 1 1 H25 H 1 1.739 ? ? 1 ? ? ? H25 ? bmse000511 1 22 1 1 1 H26 H 1 3.027 ? ? 1 ? ? ? H26 ? bmse000511 1 23 1 1 1 H27 H 1 2.029 ? ? 2 ? ? ? H27 ? bmse000511 1 24 1 1 1 H28 H 1 1.127 ? ? 2 ? ? ? H28 ? bmse000511 1 25 1 1 1 H29 H 1 2.212 ? ? 1 ? ? ? H29 ? bmse000511 1 26 1 1 1 H30 H 1 1.469 ? ? 1 ? ? ? H30 ? bmse000511 1 27 1 1 1 H31 H 1 1.469 ? ? 1 ? ? ? H31 ? bmse000511 1 28 1 1 1 H32 H 1 2.736 ? ? 4 ? ? ? H32 ? bmse000511 1 29 1 1 1 H33 H 1 2.872 ? ? 4 ? ? ? H33 ? bmse000511 1 30 1 1 1 H34 H 1 3.319 ? ? 4 ? ? ? H34 ? bmse000511 1 31 1 1 1 H35 H 1 2.736 ? ? 4 ? ? ? H35 ? bmse000511 1 32 1 1 1 H36 H 1 5.558 ? ? 1 ? ? ? H36 ? bmse000511 1 33 1 1 1 H37 H 1 6.033 ? ? 1 ? ? ? H37 ? bmse000511 1 34 1 1 1 H38 H 1 4.686 ? ? 1 ? ? ? H38 ? bmse000511 1 35 1 1 1 H39 H 1 5.031 ? ? 2 ? ? ? H39 ? bmse000511 1 36 1 1 1 H40 H 1 5.031 ? ? 2 ? ? ? H40 ? bmse000511 1 37 1 1 1 H41 H 1 7.491 ? ? 1 ? ? ? H41 ? bmse000511 1 38 1 1 1 H42 H 1 7.162 ? ? 1 ? ? ? H42 ? bmse000511 1 39 1 1 1 H43 H 1 8.536 ? ? 1 ? ? ? H43 ? bmse000511 1 40 1 1 1 H44 H 1 7.919 ? ? 1 ? ? ? H44 ? bmse000511 1 41 1 1 1 H45 H 1 7.274 ? ? 1 ? ? ? H45 ? bmse000511 1 42 1 1 1 H46 H 1 3.847 ? ? 1 ? ? ? H46 ? bmse000511 1 43 1 1 1 H47 H 1 3.847 ? ? 1 ? ? ? H47 ? bmse000511 1 44 1 1 1 H48 H 1 3.847 ? ? 1 ? ? ? H48 ? bmse000511 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 6 bmse000511 1 1 7 bmse000511 1 2 23 bmse000511 1 2 24 bmse000511 1 3 28 bmse000511 1 3 29 bmse000511 1 3 30 bmse000511 1 3 31 bmse000511 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 bmse000511 _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 ? ? bmse000511 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 ? ? bmse000511 1 4 $software_4 ? ? bmse000511 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000511 1 2 ? ? bmse000511 1 3 ? ? bmse000511 1 4 ? ? bmse000511 1 5 ? ? bmse000511 1 6 ? ? bmse000511 1 7 ? ? bmse000511 1 8 ? ? bmse000511 1 9 ? ? bmse000511 1 10 ? ? bmse000511 1 11 ? ? bmse000511 1 12 ? ? bmse000511 1 13 ? ? bmse000511 1 14 ? ? bmse000511 1 15 ? ? bmse000511 1 16 ? ? bmse000511 1 17 ? ? bmse000511 1 18 ? ? bmse000511 1 19 ? ? bmse000511 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 8.536 ? d bmse000511 1 2 1 7.919 ? d bmse000511 1 3 1 7.491 ? d bmse000511 1 4 1 7.274 ? m bmse000511 1 5 1 7.162 ? d bmse000511 1 6 1 6.033 ? qn bmse000511 1 7 1 5.558 ? d bmse000511 1 8 1 5.031 ? d bmse000511 1 9 1 4.686 ? s bmse000511 1 10 1 3.847 ? s bmse000511 1 11 1 3.319 ? q bmse000511 1 12 1 3.027 ? m bmse000511 1 13 1 2.872 ? m bmse000511 1 14 1 2.736 ? m bmse000511 1 15 1 2.212 ? q bmse000511 1 16 1 2.029 ? t bmse000511 1 17 1 1.739 ? s bmse000511 1 18 1 1.469 ? m bmse000511 1 19 1 1.127 ? m bmse000511 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 ? ? 8.536 ? ? ? 1 1 1 H43 ? bmse000511 1 2 1 ? ? 7.919 ? ? ? 1 1 1 H44 ? bmse000511 1 3 1 ? ? 7.491 ? ? ? 1 1 1 H41 ? bmse000511 1 4 1 ? ? 7.274 ? ? ? 1 1 1 H45 ? bmse000511 1 5 1 ? ? 7.162 ? ? ? 1 1 1 H42 ? bmse000511 1 6 1 ? ? 6.033 ? ? ? 1 1 1 H37 ? bmse000511 1 7 1 ? ? 5.558 ? ? ? 1 1 1 H36 ? bmse000511 1 8 1 ? ? 5.031 ? ? ? 1 1 1 H39 ? bmse000511 1 8 1 ? ? 5.031 ? ? ? 1 1 1 H40 ? bmse000511 1 9 1 ? ? 4.686 ? ? ? 1 1 1 H38 ? bmse000511 1 10 1 ? ? 3.847 ? ? ? 1 1 1 H46 ? bmse000511 1 10 1 ? ? 3.847 ? ? ? 1 1 1 H47 ? bmse000511 1 10 1 ? ? 3.847 ? ? ? 1 1 1 H48 ? bmse000511 1 11 1 ? ? 3.319 ? ? ? 1 1 1 H32 ? bmse000511 1 11 1 ? ? 3.319 ? ? ? 1 1 1 H33 ? bmse000511 1 11 1 ? ? 3.319 ? ? ? 1 1 1 H34 ? bmse000511 1 11 1 ? ? 3.319 ? ? ? 1 1 1 H35 ? bmse000511 1 12 1 ? ? 3.027 ? ? ? 1 1 1 H26 ? bmse000511 1 13 1 ? ? 2.872 ? ? ? 1 1 1 H32 ? bmse000511 1 13 1 ? ? 2.872 ? ? ? 1 1 1 H33 ? bmse000511 1 13 1 ? ? 2.872 ? ? ? 1 1 1 H34 ? bmse000511 1 13 1 ? ? 2.872 ? ? ? 1 1 1 H35 ? bmse000511 1 14 1 ? ? 2.736 ? ? ? 1 1 1 H32 ? bmse000511 1 14 1 ? ? 2.736 ? ? ? 1 1 1 H33 ? bmse000511 1 14 1 ? ? 2.736 ? ? ? 1 1 1 H34 ? bmse000511 1 14 1 ? ? 2.736 ? ? ? 1 1 1 H35 ? bmse000511 1 15 1 ? ? 2.212 ? ? ? 1 1 1 H29 ? bmse000511 1 16 1 ? ? 2.029 ? ? ? 1 1 1 H27 ? bmse000511 1 16 1 ? ? 2.029 ? ? ? 1 1 1 H28 ? bmse000511 1 17 1 ? ? 1.739 ? ? ? 1 1 1 H25 ? bmse000511 1 18 1 ? ? 1.469 ? ? ? 1 1 1 H30 ? bmse000511 1 18 1 ? ? 1.469 ? ? ? 1 1 1 H31 ? bmse000511 1 19 1 ? ? 1.127 ? ? ? 1 1 1 H27 ? bmse000511 1 19 1 ? ? 1.127 ? ? ? 1 1 1 H28 ? bmse000511 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 ? ? bmse000511 1 2 ? ? bmse000511 1 3 ? ? bmse000511 1 4 ? ? bmse000511 1 5 ? ? bmse000511 1 6 ? ? bmse000511 1 7 ? ? bmse000511 1 8 ? ? bmse000511 1 9 ? ? bmse000511 1 10 ? ? bmse000511 1 11 ? ? bmse000511 1 12 ? ? bmse000511 1 13 ? ? bmse000511 1 14 ? ? bmse000511 1 15 ? ? bmse000511 1 16 ? ? bmse000511 1 17 ? ? bmse000511 1 18 ? ? bmse000511 1 19 ? ? bmse000511 1 20 ? ? bmse000511 1 21 ? ? bmse000511 1 22 ? ? bmse000511 1 23 ? ? bmse000511 1 24 ? ? bmse000511 1 25 ? ? bmse000511 1 26 ? ? bmse000511 1 27 ? ? bmse000511 1 28 ? ? bmse000511 1 29 ? ? bmse000511 1 30 ? ? bmse000511 1 31 ? ? bmse000511 1 32 ? ? bmse000511 1 33 ? ? bmse000511 1 34 ? ? bmse000511 1 35 ? ? bmse000511 1 36 ? ? bmse000511 1 37 ? ? bmse000511 1 38 ? ? bmse000511 1 39 ? ? bmse000511 1 40 ? ? bmse000511 1 41 ? ? bmse000511 1 42 ? ? bmse000511 1 43 ? ? bmse000511 1 44 ? ? bmse000511 1 45 ? ? bmse000511 1 46 ? ? bmse000511 1 47 ? ? bmse000511 1 48 ? ? bmse000511 1 49 ? ? bmse000511 1 50 ? ? bmse000511 1 51 ? ? bmse000511 1 52 ? ? bmse000511 1 53 ? ? bmse000511 1 54 ? ? bmse000511 1 55 ? ? bmse000511 1 56 ? ? bmse000511 1 57 ? ? bmse000511 1 58 ? ? bmse000511 1 59 ? ? bmse000511 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 13.504 ? Height bmse000511 1 2 13.107 ? Height bmse000511 1 3 12.498 ? Height bmse000511 1 4 14.261 ? Height bmse000511 1 5 17.142 ? Height bmse000511 1 6 17.494 ? Height bmse000511 1 7 7.712 ? Height bmse000511 1 8 8.891 ? Height bmse000511 1 9 8.026 ? Height bmse000511 1 10 8.428 ? Height bmse000511 1 11 24.112 ? Height bmse000511 1 12 23.842 ? Height bmse000511 1 13 3.351 ? Height bmse000511 1 14 4.174 ? Height bmse000511 1 15 5.868 ? Height bmse000511 1 16 4.516 ? Height bmse000511 1 17 3.924 ? Height bmse000511 1 18 16.271 ? Height bmse000511 1 19 17.462 ? Height bmse000511 1 20 14.646 ? Height bmse000511 1 21 18.432 ? Height bmse000511 1 22 5.830 ? Height bmse000511 1 23 102.648 ? Height bmse000511 1 24 6.225 ? Height bmse000511 1 25 7.259 ? Height bmse000511 1 26 7.780 ? Height bmse000511 1 27 7.475 ? Height bmse000511 1 28 4.883 ? Height bmse000511 1 29 9.845 ? Height bmse000511 1 30 10.285 ? Height bmse000511 1 31 6.297 ? Height bmse000511 1 32 8.498 ? Height bmse000511 1 33 13.919 ? Height bmse000511 1 34 14.139 ? Height bmse000511 1 35 17.900 ? Height bmse000511 1 36 8.375 ? Height bmse000511 1 37 5.361 ? Height bmse000511 1 38 9.429 ? Height bmse000511 1 39 7.957 ? Height bmse000511 1 40 8.067 ? Height bmse000511 1 41 5.507 ? Height bmse000511 1 42 3.102 ? Height bmse000511 1 43 7.756 ? Height bmse000511 1 44 7.646 ? Height bmse000511 1 45 3.147 ? Height bmse000511 1 46 6.601 ? Height bmse000511 1 47 9.043 ? Height bmse000511 1 48 7.140 ? Height bmse000511 1 49 12.222 ? Height bmse000511 1 50 8.676 ? Height bmse000511 1 51 12.597 ? Height bmse000511 1 52 12.772 ? Height bmse000511 1 53 8.772 ? Height bmse000511 1 54 4.695 ? Height bmse000511 1 55 4.501 ? Height bmse000511 1 56 5.113 ? Height bmse000511 1 57 9.053 ? Height bmse000511 1 58 5.228 ? Height bmse000511 1 59 5.118 ? Height bmse000511 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 8.541 ? bmse000511 1 2 1 8.532 ? bmse000511 1 3 1 7.930 ? bmse000511 1 4 1 7.910 ? bmse000511 1 5 1 7.496 ? bmse000511 1 6 1 7.488 ? bmse000511 1 7 1 7.283 ? bmse000511 1 8 1 7.279 ? bmse000511 1 9 1 7.266 ? bmse000511 1 10 1 7.260 ? bmse000511 1 11 1 7.165 ? bmse000511 1 12 1 7.161 ? bmse000511 1 13 1 6.068 ? bmse000511 1 14 1 6.053 ? bmse000511 1 15 1 6.034 ? bmse000511 1 16 1 6.012 ? bmse000511 1 17 1 5.997 ? bmse000511 1 18 1 5.560 ? bmse000511 1 19 1 5.553 ? bmse000511 1 20 1 5.045 ? bmse000511 1 21 1 5.019 ? bmse000511 1 22 1 4.686 ? bmse000511 1 23 1 3.847 ? bmse000511 1 24 1 3.337 ? bmse000511 1 25 1 3.323 ? bmse000511 1 26 1 3.312 ? bmse000511 1 27 1 3.297 ? bmse000511 1 28 1 3.048 ? bmse000511 1 29 1 3.030 ? bmse000511 1 30 1 3.023 ? bmse000511 1 31 1 3.006 ? bmse000511 1 32 1 2.908 ? bmse000511 1 33 1 2.886 ? bmse000511 1 34 1 2.882 ? bmse000511 1 35 1 2.859 ? bmse000511 1 36 1 2.836 ? bmse000511 1 37 1 2.765 ? bmse000511 1 38 1 2.746 ? bmse000511 1 39 1 2.729 ? bmse000511 1 40 1 2.720 ? bmse000511 1 41 1 2.704 ? bmse000511 1 42 1 2.237 ? bmse000511 1 43 1 2.221 ? bmse000511 1 44 1 2.205 ? bmse000511 1 45 1 2.186 ? bmse000511 1 46 1 2.051 ? bmse000511 1 47 1 2.030 ? bmse000511 1 48 1 2.007 ? bmse000511 1 49 1 1.740 ? bmse000511 1 50 1 1.513 ? bmse000511 1 51 1 1.496 ? bmse000511 1 52 1 1.481 ? bmse000511 1 53 1 1.459 ? bmse000511 1 54 1 1.434 ? bmse000511 1 55 1 1.154 ? bmse000511 1 56 1 1.143 ? bmse000511 1 57 1 1.126 ? bmse000511 1 58 1 1.110 ? bmse000511 1 59 1 1.101 ? bmse000511 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 bmse000511 _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 ? ? bmse000511 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 ? ? bmse000511 2 4 $software_4 ? ? bmse000511 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000511 2 2 ? ? bmse000511 2 3 ? ? bmse000511 2 4 ? ? bmse000511 2 5 ? ? bmse000511 2 6 ? ? bmse000511 2 7 ? ? bmse000511 2 8 ? ? bmse000511 2 9 ? ? bmse000511 2 10 ? ? bmse000511 2 11 ? ? bmse000511 2 12 ? ? bmse000511 2 13 ? ? bmse000511 2 14 ? ? bmse000511 2 15 ? ? bmse000511 2 16 ? ? bmse000511 2 17 ? ? bmse000511 2 18 ? ? bmse000511 2 19 ? ? bmse000511 2 20 ? ? bmse000511 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 1 157.609 ? ? bmse000511 2 2 1 148.040 ? ? bmse000511 2 3 1 147.495 ? ? bmse000511 2 4 1 144.041 ? ? bmse000511 2 5 1 140.737 ? ? bmse000511 2 6 1 131.405 ? ? bmse000511 2 7 1 126.617 ? ? bmse000511 2 8 1 121.435 ? ? bmse000511 2 9 1 118.468 ? ? bmse000511 2 10 1 114.498 ? ? bmse000511 2 11 1 101.301 ? ? bmse000511 2 12 1 71.981 ? ? bmse000511 2 13 1 59.784 ? ? bmse000511 2 14 1 55.590 ? ? bmse000511 2 15 1 50.181 ? ? bmse000511 2 16 1 49.663 ? ? bmse000511 2 17 1 40.136 ? ? bmse000511 2 18 1 28.270 ? ? bmse000511 2 19 1 26.485 ? ? bmse000511 2 20 1 21.186 ? ? bmse000511 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 ? ? 157.609 ? ? ? 1 1 1 C22 ? bmse000511 2 2 1 ? ? 148.040 ? ? ? 1 1 1 C14 ? bmse000511 2 3 1 ? ? 147.495 ? ? ? 1 1 1 C20 ? bmse000511 2 4 1 ? ? 144.041 ? ? ? 1 1 1 C18 ? bmse000511 2 5 1 ? ? 140.737 ? ? ? 1 1 1 C13 ? bmse000511 2 6 1 ? ? 131.405 ? ? ? 1 1 1 C21 ? bmse000511 2 7 1 ? ? 126.617 ? ? ? 1 1 1 C16 ? bmse000511 2 8 1 ? ? 121.435 ? ? ? 1 1 1 C23 ? bmse000511 2 9 1 ? ? 118.468 ? ? ? 1 1 1 C17 ? bmse000511 2 10 1 ? ? 114.498 ? ? ? 1 1 1 C15 ? bmse000511 2 11 1 ? ? 101.301 ? ? ? 1 1 1 C19 ? bmse000511 2 12 1 ? ? 71.981 ? ? ? 1 1 1 C12 ? bmse000511 2 13 1 ? ? 59.784 ? ? ? 1 1 1 C6 ? bmse000511 2 14 1 ? ? 55.590 ? ? ? 1 1 1 C24 ? bmse000511 2 15 1 ? ? 50.181 ? ? ? 1 1 1 C10 ? bmse000511 2 15 1 ? ? 50.181 ? ? ? 1 1 1 C11 ? bmse000511 2 16 1 ? ? 49.663 ? ? ? 1 1 1 C10 ? bmse000511 2 16 1 ? ? 49.663 ? ? ? 1 1 1 C11 ? bmse000511 2 17 1 ? ? 40.136 ? ? ? 1 1 1 C8 ? bmse000511 2 18 1 ? ? 28.270 ? ? ? 1 1 1 C5 ? bmse000511 2 19 1 ? ? 26.485 ? ? ? 1 1 1 C9 ? bmse000511 2 20 1 ? ? 21.186 ? ? ? 1 1 1 C7 ? bmse000511 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 ? ? bmse000511 2 2 ? ? bmse000511 2 3 ? ? bmse000511 2 4 ? ? bmse000511 2 5 ? ? bmse000511 2 6 ? ? bmse000511 2 7 ? ? bmse000511 2 8 ? ? bmse000511 2 9 ? ? bmse000511 2 10 ? ? bmse000511 2 11 ? ? bmse000511 2 12 ? ? bmse000511 2 13 ? ? bmse000511 2 14 ? ? bmse000511 2 15 ? ? bmse000511 2 16 ? ? bmse000511 2 17 ? ? bmse000511 2 18 ? ? bmse000511 2 19 ? ? bmse000511 2 20 ? ? bmse000511 2 21 ? ? bmse000511 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 31.946 ? Height bmse000511 2 2 21.809 ? Height bmse000511 2 3 28.746 ? Height bmse000511 2 4 29.211 ? Height bmse000511 2 5 23.726 ? Height bmse000511 2 6 31.095 ? Height bmse000511 2 7 27.144 ? Height bmse000511 2 8 28.591 ? Height bmse000511 2 9 31.528 ? Height bmse000511 2 10 25.521 ? Height bmse000511 2 11 21.844 ? Height bmse000511 2 12 28.846 ? Height bmse000511 2 13 43.692 ? Height bmse000511 2 14 22.507 ? Height bmse000511 2 15 22.442 ? Height bmse000511 2 16 25.833 ? Height bmse000511 2 17 23.768 ? Height bmse000511 2 18 34.492 ? Height bmse000511 2 19 48.892 ? Height bmse000511 2 20 34.942 ? Height bmse000511 2 21 33.122 ? Height bmse000511 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 1 157.582 ? bmse000511 2 2 1 148.004 ? bmse000511 2 3 1 147.470 ? bmse000511 2 4 1 144.015 ? bmse000511 2 5 1 140.709 ? bmse000511 2 6 1 131.377 ? bmse000511 2 7 1 126.594 ? bmse000511 2 8 1 121.412 ? bmse000511 2 9 1 118.443 ? bmse000511 2 10 1 114.476 ? bmse000511 2 11 1 101.280 ? bmse000511 2 12 1 71.962 ? bmse000511 2 13 1 59.759 ? bmse000511 2 14 1 55.582 ? bmse000511 2 15 1 55.563 ? bmse000511 2 16 1 50.165 ? bmse000511 2 17 1 49.639 ? bmse000511 2 18 1 40.111 ? bmse000511 2 19 1 28.256 ? bmse000511 2 20 1 26.465 ? bmse000511 2 21 1 21.168 ? bmse000511 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 bmse000511 _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 ? ? bmse000511 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 ? ? bmse000511 3 4 $software_4 ? ? bmse000511 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000511 3 2 ? ? bmse000511 3 3 ? ? bmse000511 3 4 ? ? bmse000511 3 5 ? ? bmse000511 3 6 ? ? bmse000511 3 7 ? ? bmse000511 3 8 ? ? bmse000511 3 9 ? ? bmse000511 3 10 ? ? bmse000511 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 1 147.492 ? ? bmse000511 3 2 1 140.738 ? ? bmse000511 3 3 1 131.405 ? ? bmse000511 3 4 1 121.440 ? ? bmse000511 3 5 1 118.467 ? ? bmse000511 3 6 1 101.291 ? ? bmse000511 3 7 1 71.978 ? ? bmse000511 3 8 1 59.778 ? ? bmse000511 3 9 1 40.135 ? ? bmse000511 3 10 1 28.272 ? ? bmse000511 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 ? ? 147.492 ? ? ? 1 1 1 C20 ? bmse000511 3 2 1 ? ? 140.738 ? ? ? 1 1 1 C13 ? bmse000511 3 3 1 ? ? 131.405 ? ? ? 1 1 1 C21 ? bmse000511 3 4 1 ? ? 121.440 ? ? ? 1 1 1 C23 ? bmse000511 3 5 1 ? ? 118.467 ? ? ? 1 1 1 C17 ? bmse000511 3 6 1 ? ? 101.291 ? ? ? 1 1 1 C19 ? bmse000511 3 7 1 ? ? 71.978 ? ? ? 1 1 1 C12 ? bmse000511 3 8 1 ? ? 59.778 ? ? ? 1 1 1 C6 ? bmse000511 3 9 1 ? ? 40.135 ? ? ? 1 1 1 C8 ? bmse000511 3 10 1 ? ? 28.272 ? ? ? 1 1 1 C5 ? bmse000511 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 bmse000511 _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 ? ? bmse000511 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 ? ? bmse000511 4 4 $software_4 ? ? bmse000511 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000511 4 2 ? ? bmse000511 4 3 ? ? bmse000511 4 4 ? ? bmse000511 4 5 ? ? bmse000511 4 6 ? ? bmse000511 4 7 ? ? bmse000511 4 8 ? ? bmse000511 4 9 ? ? bmse000511 4 10 ? ? bmse000511 4 11 ? ? bmse000511 4 12 ? ? bmse000511 4 13 ? ? bmse000511 4 14 ? ? bmse000511 4 15 ? ? bmse000511 4 16 ? ? bmse000511 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 1 147.492 ? positive ? ? bmse000511 4 2 1 140.738 ? positive ? ? bmse000511 4 3 1 131.405 ? positive ? ? bmse000511 4 4 1 121.440 ? positive ? ? bmse000511 4 5 1 118.467 ? positive ? ? bmse000511 4 6 1 114.504 ? negative ? ? bmse000511 4 7 1 101.291 ? positive ? ? bmse000511 4 8 1 71.978 ? positive ? ? bmse000511 4 9 1 59.778 ? positive ? ? bmse000511 4 10 1 55.589 ? positive ? ? bmse000511 4 11 1 50.185 ? negative ? ? bmse000511 4 12 1 49.665 ? negative ? ? bmse000511 4 13 1 40.135 ? positive ? ? bmse000511 4 14 1 28.272 ? positive ? ? bmse000511 4 15 1 26.485 ? negative ? ? bmse000511 4 16 1 23.842 ? negative ? ? bmse000511 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 ? ? 147.492 ? ? ? 1 1 1 C20 ? bmse000511 4 2 1 ? ? 140.738 ? ? ? 1 1 1 C13 ? bmse000511 4 3 1 ? ? 131.405 ? ? ? 1 1 1 C21 ? bmse000511 4 4 1 ? ? 121.440 ? ? ? 1 1 1 C23 ? bmse000511 4 5 1 ? ? 118.467 ? ? ? 1 1 1 C17 ? bmse000511 4 6 1 ? ? 114.504 ? ? ? 1 1 1 C15 ? bmse000511 4 7 1 ? ? 101.291 ? ? ? 1 1 1 C19 ? bmse000511 4 8 1 ? ? 71.978 ? ? ? 1 1 1 C12 ? bmse000511 4 9 1 ? ? 59.778 ? ? ? 1 1 1 C6 ? bmse000511 4 10 1 ? ? 55.589 ? ? ? 1 1 1 C24 ? bmse000511 4 11 1 ? ? 50.185 ? ? ? 1 1 1 C10 ? bmse000511 4 11 1 ? ? 50.185 ? ? ? 1 1 1 C11 ? bmse000511 4 12 1 ? ? 49.665 ? ? ? 1 1 1 C10 ? bmse000511 4 12 1 ? ? 49.665 ? ? ? 1 1 1 C11 ? bmse000511 4 13 1 ? ? 40.135 ? ? ? 1 1 1 C8 ? bmse000511 4 14 1 ? ? 28.272 ? ? ? 1 1 1 C5 ? bmse000511 4 15 1 ? ? 26.485 ? ? ? 1 1 1 C9 ? bmse000511 4 16 1 ? ? 23.842 ? ? ? 1 1 1 C7 ? bmse000511 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 bmse000511 _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 ? ? bmse000511 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000511 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 ? ? bmse000511 5 3 $software_3 ? ? bmse000511 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000511 5 2 ? ? bmse000511 5 3 ? ? bmse000511 5 4 ? ? bmse000511 5 5 ? ? bmse000511 5 6 ? ? bmse000511 5 7 ? ? bmse000511 5 8 ? ? bmse000511 5 9 ? ? bmse000511 5 10 ? ? bmse000511 5 11 ? ? bmse000511 5 12 ? ? bmse000511 5 13 ? ? bmse000511 5 14 ? ? bmse000511 5 15 ? ? bmse000511 5 16 ? ? bmse000511 5 17 ? ? bmse000511 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 6.027 ? ? bmse000511 5 1 2 140.491 ? ? bmse000511 5 2 1 7.914 ? ? bmse000511 5 2 2 131.182 ? ? bmse000511 5 3 1 7.264 ? ? bmse000511 5 3 2 121.229 ? ? bmse000511 5 4 1 7.489 ? ? bmse000511 5 4 2 117.923 ? ? bmse000511 5 5 1 5.030 ? ? bmse000511 5 5 2 113.919 ? ? bmse000511 5 6 1 7.171 ? ? bmse000511 5 6 2 101.011 ? ? bmse000511 5 7 1 5.552 ? ? bmse000511 5 7 2 71.435 ? ? bmse000511 5 8 1 3.030 ? ? bmse000511 5 8 2 59.482 ? ? bmse000511 5 9 1 3.848 ? ? bmse000511 5 9 2 55.526 ? ? bmse000511 5 10 1 2.736 ? ? bmse000511 5 10 2 49.802 ? ? bmse000511 5 11 1 3.306 ? ? bmse000511 5 11 2 49.506 ? ? bmse000511 5 12 1 2.871 ? ? bmse000511 5 12 2 49.506 ? ? bmse000511 5 13 1 2.211 ? ? bmse000511 5 13 2 39.523 ? ? bmse000511 5 14 1 1.742 ? ? bmse000511 5 14 2 27.908 ? ? bmse000511 5 15 1 1.493 ? ? bmse000511 5 15 2 26.266 ? ? bmse000511 5 16 1 2.030 ? ? bmse000511 5 16 2 20.951 ? ? bmse000511 5 17 1 1.140 ? ? bmse000511 5 17 2 20.946 ? ? bmse000511 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 ? ? 6.027 ? ? ? 1 1 1 H37 ? bmse000511 5 1 2 ? ? 140.491 ? ? ? 1 1 1 C13 ? bmse000511 5 2 1 ? ? 7.914 ? ? ? 1 1 1 H44 ? bmse000511 5 2 2 ? ? 131.182 ? ? ? 1 1 1 C21 ? bmse000511 5 3 1 ? ? 7.264 ? ? ? 1 1 1 H45 ? bmse000511 5 3 2 ? ? 121.229 ? ? ? 1 1 1 C23 ? bmse000511 5 4 1 ? ? 7.489 ? ? ? 1 1 1 H41 ? bmse000511 5 4 2 ? ? 117.923 ? ? ? 1 1 1 C17 ? bmse000511 5 5 1 ? ? 5.030 ? ? ? 1 1 1 H39 ? bmse000511 5 5 1 ? ? 5.030 ? ? ? 1 1 1 H40 ? bmse000511 5 5 2 ? ? 113.919 ? ? ? 1 1 1 C15 ? bmse000511 5 6 1 ? ? 7.171 ? ? ? 1 1 1 H42 ? bmse000511 5 6 2 ? ? 101.011 ? ? ? 1 1 1 C19 ? bmse000511 5 7 1 ? ? 5.552 ? ? ? 1 1 1 H36 ? bmse000511 5 7 2 ? ? 71.435 ? ? ? 1 1 1 C12 ? bmse000511 5 8 1 ? ? 3.030 ? ? ? 1 1 1 H26 ? bmse000511 5 8 2 ? ? 59.482 ? ? ? 1 1 1 C6 ? bmse000511 5 9 1 ? ? 3.848 ? ? ? 1 1 1 H46 ? bmse000511 5 9 1 ? ? 3.848 ? ? ? 1 1 1 H47 ? bmse000511 5 9 1 ? ? 3.848 ? ? ? 1 1 1 H48 ? bmse000511 5 9 2 ? ? 55.526 ? ? ? 1 1 1 C24 ? bmse000511 5 10 1 ? ? 2.736 ? ? ? 1 1 1 H32 ? bmse000511 5 10 1 ? ? 2.736 ? ? ? 1 1 1 H33 ? bmse000511 5 10 1 ? ? 2.736 ? ? ? 1 1 1 H34 ? bmse000511 5 10 1 ? ? 2.736 ? ? ? 1 1 1 H35 ? bmse000511 5 10 2 ? ? 49.802 ? ? ? 1 1 1 C10 ? bmse000511 5 10 2 ? ? 49.802 ? ? ? 1 1 1 C11 ? bmse000511 5 11 1 ? ? 3.306 ? ? ? 1 1 1 H32 ? bmse000511 5 11 1 ? ? 3.306 ? ? ? 1 1 1 H33 ? bmse000511 5 11 1 ? ? 3.306 ? ? ? 1 1 1 H34 ? bmse000511 5 11 1 ? ? 3.306 ? ? ? 1 1 1 H35 ? bmse000511 5 11 2 ? ? 49.506 ? ? ? 1 1 1 C10 ? bmse000511 5 11 2 ? ? 49.506 ? ? ? 1 1 1 C11 ? bmse000511 5 12 1 ? ? 2.871 ? ? ? 1 1 1 H32 ? bmse000511 5 12 1 ? ? 2.871 ? ? ? 1 1 1 H33 ? bmse000511 5 12 1 ? ? 2.871 ? ? ? 1 1 1 H34 ? bmse000511 5 12 1 ? ? 2.871 ? ? ? 1 1 1 H35 ? bmse000511 5 12 2 ? ? 49.506 ? ? ? 1 1 1 C10 ? bmse000511 5 12 2 ? ? 49.506 ? ? ? 1 1 1 C11 ? bmse000511 5 13 1 ? ? 2.211 ? ? ? 1 1 1 H29 ? bmse000511 5 13 2 ? ? 39.523 ? ? ? 1 1 1 C8 ? bmse000511 5 14 1 ? ? 1.742 ? ? ? 1 1 1 H25 ? bmse000511 5 14 2 ? ? 27.908 ? ? ? 1 1 1 C5 ? bmse000511 5 15 1 ? ? 1.493 ? ? ? 1 1 1 H30 ? bmse000511 5 15 1 ? ? 1.493 ? ? ? 1 1 1 H31 ? bmse000511 5 15 2 ? ? 26.266 ? ? ? 1 1 1 C9 ? bmse000511 5 16 1 ? ? 2.030 ? ? ? 1 1 1 H27 ? bmse000511 5 16 1 ? ? 2.030 ? ? ? 1 1 1 H28 ? bmse000511 5 16 2 ? ? 20.951 ? ? ? 1 1 1 C7 ? bmse000511 5 17 1 ? ? 1.140 ? ? ? 1 1 1 H27 ? bmse000511 5 17 1 ? ? 1.140 ? ? ? 1 1 1 H28 ? bmse000511 5 17 2 ? ? 20.946 ? ? ? 1 1 1 C7 ? bmse000511 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 bmse000511 _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 ? ? bmse000511 6 2 C 13 "Full C" ? 28901.7341040462 ? ? bmse000511 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 ? ? bmse000511 6 3 $software_3 ? ? bmse000511 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000511 6 2 ? ? bmse000511 6 3 ? ? bmse000511 6 4 ? ? bmse000511 6 5 ? ? bmse000511 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 3.889 ? ? bmse000511 6 1 2 158.256 ? ? bmse000511 6 2 1 5.603 ? ? bmse000511 6 2 2 72.663 ? ? bmse000511 6 3 1 5.603 ? ? bmse000511 6 3 2 118.927 ? ? bmse000511 6 4 1 5.603 ? ? bmse000511 6 4 2 129.850 ? ? bmse000511 6 5 1 5.603 ? ? bmse000511 6 5 2 148.197 ? ? bmse000511 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 ? ? 3.889 ? ? ? 1 1 1 H46 ? bmse000511 6 1 1 ? ? 3.889 ? ? ? 1 1 1 H47 ? bmse000511 6 1 1 ? ? 3.889 ? ? ? 1 1 1 H48 ? bmse000511 6 1 2 ? ? 158.256 ? ? ? 1 1 1 C22 ? bmse000511 6 2 1 ? ? 5.603 ? ? ? 1 1 1 H36 ? bmse000511 6 2 2 ? ? 72.663 ? ? ? 1 1 1 C12 ? bmse000511 6 3 1 ? ? 5.603 ? ? ? 1 1 1 H36 ? bmse000511 6 3 2 ? ? 118.927 ? ? ? 1 1 1 C17 ? bmse000511 6 4 1 ? ? 5.603 ? ? ? 1 1 1 H36 ? bmse000511 6 4 2 ? ? 129.850 ? ? ? 1 1 1 C16 ? bmse000511 6 5 1 ? ? 5.603 ? ? ? 1 1 1 H36 ? bmse000511 6 5 2 ? ? 148.197 ? ? ? 1 1 1 C14 ? bmse000511 6 stop_ save_