data_bmse000511 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000511 _Entry.BMRB_internal_directory_name quinidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _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.Format_type _Release.Format_version _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 2008-08-04 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000511 3 . . 2008-10-21 2008-08-04 update BMRB 'Added assembly and entity information' bmse000511 4 . . 2008-10-28 2008-08-04 update BMRB 'added image and structure file paths' bmse000511 5 . . 2008-11-03 2008-08-04 update BMRB 'Altered tag names due to dictionary update' bmse000511 6 . . 2009-01-06 2008-08-04 update Author '13C transition lists, 1H transition lists, Assignments by Francisca Jofre' bmse000511 7 . . 2009-06-05 2008-08-04 update Author 'Updated data with new 13C reference' bmse000511 8 . . 2009-06-18 2008-08-04 update Author 'removed previous assignments,' bmse000511 9 . . 2009-06-18 2008-08-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000511 10 . . 2009-07-20 2008-08-04 update BMRB 'Updated the InChI string to match PubChem' bmse000511 11 . . 2010-03-08 2008-08-04 update Author 'updated peak lists and data because of new referencing' bmse000511 12 . . 2010-11-11 2008-08-04 update BMRB 'Reset sweep widths to those found in parameter files' bmse000511 13 . . 2010-11-11 2008-08-04 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000511 14 . . 2011-01-31 2008-08-04 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000511 15 . . 2011-03-04 2008-08-04 update BMRB 'Fixed peak list ID issue' bmse000511 16 . . 2011-04-04 2008-08-04 update BMRB 'Added Provenance tag to chem_comp' bmse000511 17 . . 2011-04-08 2008-08-04 update BMRB 'Removed empty _Peak_general_char loops and null rows' bmse000511 18 . . 2011-04-11 2008-08-04 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000511 19 . . 2011-09-09 2008-08-04 update BMRB 'Brought up to date with latest Dictionary' bmse000511 20 . . 2011-09-21 2008-08-04 update BMRB 'Standardized Experiment_file data paths' bmse000511 21 . . 2011-09-21 2008-08-04 update BMRB 'Added base dir to data file path' bmse000511 22 . . 2011-12-14 2008-08-04 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000511 23 . . 2012-09-13 2008-08-04 update BMRB 'Added PubChem SID 85165292 to database loop' bmse000511 24 . . 2012-10-17 2008-08-04 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000511 25 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000511 26 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000511 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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.Entry_ID _Entity_assembly.Assembly_ID 1 quinidine 1 $quinidine yes native no no bmse000511 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_quinidine _Entity.Sf_category entity _Entity.Sf_framecode quinidine _Entity.Entry_ID bmse000511 _Entity.ID 1 _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_ #################### # Natural source # #################### 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.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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_ ######################### # Experimental source # ######################### 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $quinidine 'chemical synthesis' bmse000511 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# 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.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.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 bmse000511.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000511.mol _Chem_comp.Struct_file_format mol 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; 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 ; INCHI na na bmse000511 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O23 O 8.9536 0.0065 1 bmse000511 1 O24 O 11.6177 1.4823 2 bmse000511 1 N22 N 6.5299 -1.2092 3 bmse000511 1 N21 N 8.0875 3.5065 4 bmse000511 1 C14 C 5.6639 -1.7092 5 bmse000511 1 C19 C 7.2215 0.0065 6 bmse000511 1 C10 C 6.2556 0.2653 7 bmse000511 1 C13 C 3.7321 -1.1916 8 bmse000511 1 C7 C 6.4227 -3.5412 9 bmse000511 1 C12 C 3.9909 -0.2256 10 bmse000511 1 C9 C 7.2888 -3.0412 11 bmse000511 1 C20 C 8.0875 0.5065 12 bmse000511 1 C3 C 2.8660 -1.6916 13 bmse000511 1 C16 C 8.0875 1.5065 14 bmse000511 1 C1 C 2.0000 -1.1916 15 bmse000511 1 C17 C 8.9536 2.0065 16 bmse000511 1 C6 C 7.2215 2.0065 17 bmse000511 1 C18 C 8.9536 3.0065 18 bmse000511 1 C11 C 9.8475 1.4718 19 bmse000511 1 C8 C 7.2215 3.0065 20 bmse000511 1 C5 C 9.8475 3.5412 21 bmse000511 1 C15 C 10.7536 1.9857 22 bmse000511 1 C4 C 10.7536 3.0273 23 bmse000511 1 C2 C 12.4856 1.9790 24 bmse000511 1 H45 H 4.9278 -2.1342 25 bmse000511 1 H46 H 7.8245 -0.5926 26 bmse000511 1 H39 H 6.4219 0.8626 27 bmse000511 1 H40 H 5.6600 0.4375 28 bmse000511 1 H44 H 3.8130 -1.8063 29 bmse000511 1 H34 H 5.8608 -3.8032 30 bmse000511 1 H35 H 6.7090 -4.0911 31 bmse000511 1 H42 H 4.1939 0.3602 32 bmse000511 1 H43 H 3.3982 -0.0438 33 bmse000511 1 H37 H 7.5750 -3.5911 34 bmse000511 1 H38 H 7.8507 -2.7791 35 bmse000511 1 H47 H 8.6245 0.8165 36 bmse000511 1 H30 H 2.8660 -2.3116 37 bmse000511 1 H48 H 8.9536 -0.6135 38 bmse000511 1 H25 H 2.0000 -0.5716 39 bmse000511 1 H26 H 1.4631 -1.5016 40 bmse000511 1 H33 H 6.6846 1.6965 41 bmse000511 1 H41 H 9.8403 0.8519 42 bmse000511 1 H36 H 6.6846 3.3165 43 bmse000511 1 H32 H 9.8403 4.1611 44 bmse000511 1 H31 H 11.2893 3.3394 45 bmse000511 1 H28 H 12.7935 1.4409 46 bmse000511 1 H27 H 13.0237 2.2869 47 bmse000511 1 H29 H 12.1777 2.5171 48 bmse000511 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O23 O1 BMRB bmse000511 1 O24 O2 BMRB bmse000511 1 N22 N3 BMRB bmse000511 1 N21 N4 BMRB bmse000511 1 C14 C5 BMRB bmse000511 1 C19 C6 BMRB bmse000511 1 C10 C7 BMRB bmse000511 1 C13 C8 BMRB bmse000511 1 C7 C9 BMRB bmse000511 1 C12 C10 BMRB bmse000511 1 C9 C11 BMRB bmse000511 1 C20 C12 BMRB bmse000511 1 C3 C13 BMRB bmse000511 1 C16 C14 BMRB bmse000511 1 C1 C15 BMRB bmse000511 1 C17 C16 BMRB bmse000511 1 C6 C17 BMRB bmse000511 1 C18 C18 BMRB bmse000511 1 C11 C19 BMRB bmse000511 1 C8 C20 BMRB bmse000511 1 C5 C21 BMRB bmse000511 1 C15 C22 BMRB bmse000511 1 C4 C23 BMRB bmse000511 1 C2 C24 BMRB bmse000511 1 H45 H25 BMRB bmse000511 1 H46 H26 BMRB bmse000511 1 H39 H27 BMRB bmse000511 1 H40 H28 BMRB bmse000511 1 H44 H29 BMRB bmse000511 1 H34 H30 BMRB bmse000511 1 H35 H31 BMRB bmse000511 1 H42 H32 BMRB bmse000511 1 H43 H33 BMRB bmse000511 1 H37 H34 BMRB bmse000511 1 H38 H35 BMRB bmse000511 1 H47 H36 BMRB bmse000511 1 H30 H37 BMRB bmse000511 1 H48 H38 BMRB bmse000511 1 H25 H39 BMRB bmse000511 1 H26 H40 BMRB bmse000511 1 H33 H41 BMRB bmse000511 1 H41 H42 BMRB bmse000511 1 H36 H43 BMRB bmse000511 1 H32 H44 BMRB bmse000511 1 H31 H45 BMRB bmse000511 1 H28 H46 BMRB bmse000511 1 H27 H47 BMRB bmse000511 1 H29 H48 BMRB bmse000511 1 O23 O23 ALATIS bmse000511 1 O24 O24 ALATIS bmse000511 1 N22 N22 ALATIS bmse000511 1 N21 N21 ALATIS bmse000511 1 C14 C14 ALATIS bmse000511 1 C19 C19 ALATIS bmse000511 1 C10 C10 ALATIS bmse000511 1 C13 C13 ALATIS bmse000511 1 C7 C7 ALATIS bmse000511 1 C12 C12 ALATIS bmse000511 1 C9 C9 ALATIS bmse000511 1 C20 C20 ALATIS bmse000511 1 C3 C3 ALATIS bmse000511 1 C16 C16 ALATIS bmse000511 1 C1 C1 ALATIS bmse000511 1 C17 C17 ALATIS bmse000511 1 C6 C6 ALATIS bmse000511 1 C18 C18 ALATIS bmse000511 1 C11 C11 ALATIS bmse000511 1 C8 C8 ALATIS bmse000511 1 C5 C5 ALATIS bmse000511 1 C15 C15 ALATIS bmse000511 1 C4 C4 ALATIS bmse000511 1 C2 C2 ALATIS bmse000511 1 H45 H45 ALATIS bmse000511 1 H46 H46 ALATIS bmse000511 1 H39 H39 ALATIS bmse000511 1 H40 H40 ALATIS bmse000511 1 H44 H44 ALATIS bmse000511 1 H34 H34 ALATIS bmse000511 1 H35 H35 ALATIS bmse000511 1 H42 H42 ALATIS bmse000511 1 H43 H43 ALATIS bmse000511 1 H37 H37 ALATIS bmse000511 1 H38 H38 ALATIS bmse000511 1 H47 H47 ALATIS bmse000511 1 H30 H30 ALATIS bmse000511 1 H48 H48 ALATIS bmse000511 1 H25 H25 ALATIS bmse000511 1 H26 H26 ALATIS bmse000511 1 H33 H33 ALATIS bmse000511 1 H41 H41 ALATIS bmse000511 1 H36 H36 ALATIS bmse000511 1 H32 H32 ALATIS bmse000511 1 H31 H31 ALATIS bmse000511 1 H28 H28 ALATIS bmse000511 1 H27 H27 ALATIS bmse000511 1 H29 H29 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C20 O23 bmse000511 1 2 covalent SING O23 H48 bmse000511 1 3 covalent SING O24 C15 bmse000511 1 4 covalent SING O24 C2 bmse000511 1 5 covalent SING N22 C19 bmse000511 1 6 covalent SING N22 C12 bmse000511 1 7 covalent SING N22 C9 bmse000511 1 8 covalent DOUB N21 C18 bmse000511 1 9 covalent SING N21 C8 bmse000511 1 10 covalent SING C14 C10 bmse000511 1 11 covalent SING C14 C13 bmse000511 1 12 covalent SING C14 C7 bmse000511 1 13 covalent SING C14 H45 bmse000511 1 14 covalent SING C19 C10 bmse000511 1 15 covalent SING C19 C20 bmse000511 1 16 covalent SING C19 H46 bmse000511 1 17 covalent SING C10 H39 bmse000511 1 18 covalent SING C10 H40 bmse000511 1 19 covalent SING C13 C12 bmse000511 1 20 covalent SING C13 C3 bmse000511 1 21 covalent SING C13 H44 bmse000511 1 22 covalent SING C7 C9 bmse000511 1 23 covalent SING C7 H34 bmse000511 1 24 covalent SING C7 H35 bmse000511 1 25 covalent SING C12 H42 bmse000511 1 26 covalent SING C12 H43 bmse000511 1 27 covalent SING C9 H37 bmse000511 1 28 covalent SING C9 H38 bmse000511 1 29 covalent SING C20 C16 bmse000511 1 30 covalent SING C20 H47 bmse000511 1 31 covalent DOUB C3 C1 bmse000511 1 32 covalent SING C3 H30 bmse000511 1 33 covalent DOUB C16 C17 bmse000511 1 34 covalent SING C16 C6 bmse000511 1 35 covalent SING C1 H25 bmse000511 1 36 covalent SING C1 H26 bmse000511 1 37 covalent SING C17 C18 bmse000511 1 38 covalent SING C17 C11 bmse000511 1 39 covalent DOUB C6 C8 bmse000511 1 40 covalent SING C6 H33 bmse000511 1 41 covalent SING C18 C5 bmse000511 1 42 covalent DOUB C11 C15 bmse000511 1 43 covalent SING C11 H41 bmse000511 1 44 covalent SING C8 H36 bmse000511 1 45 covalent DOUB C5 C4 bmse000511 1 46 covalent SING C5 H32 bmse000511 1 47 covalent SING C15 C4 bmse000511 1 48 covalent SING C4 H31 bmse000511 1 49 covalent SING C2 H28 bmse000511 1 50 covalent SING C2 H27 bmse000511 1 51 covalent SING C2 H29 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _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_ ####################### # Sample conditions # ####################### 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_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_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000511 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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' loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000511 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000511 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000511 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000511 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000511 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000511 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000511 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000511 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000511 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000511 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000511 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000511 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000511 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000511 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000511 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000511 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000511 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 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.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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C14 C 13 28.270 1 C5 bmse000511 1 2 1 1 1 C19 C 13 59.784 1 C6 bmse000511 1 3 1 1 1 C10 C 13 21.186 1 C7 bmse000511 1 4 1 1 1 C13 C 13 40.136 1 C8 bmse000511 1 5 1 1 1 C7 C 13 26.485 1 C9 bmse000511 1 6 1 1 1 C12 C 13 50.181 4 C10 bmse000511 1 7 1 1 1 C9 C 13 49.663 4 C11 bmse000511 1 8 1 1 1 C20 C 13 71.981 1 C12 bmse000511 1 9 1 1 1 C3 C 13 140.737 1 C13 bmse000511 1 10 1 1 1 C16 C 13 148.040 1 C14 bmse000511 1 11 1 1 1 C1 C 13 114.498 1 C15 bmse000511 1 12 1 1 1 C17 C 13 126.617 1 C16 bmse000511 1 13 1 1 1 C6 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 C11 C 13 101.301 1 C19 bmse000511 1 16 1 1 1 C8 C 13 147.495 1 C20 bmse000511 1 17 1 1 1 C5 C 13 131.405 1 C21 bmse000511 1 18 1 1 1 C15 C 13 157.609 1 C22 bmse000511 1 19 1 1 1 C4 C 13 121.435 1 C23 bmse000511 1 20 1 1 1 C2 C 13 55.590 1 C24 bmse000511 1 21 1 1 1 H45 H 1 1.739 1 H25 bmse000511 1 22 1 1 1 H46 H 1 3.027 1 H26 bmse000511 1 23 1 1 1 H39 H 1 2.029 2 H27 bmse000511 1 24 1 1 1 H40 H 1 1.127 2 H28 bmse000511 1 25 1 1 1 H44 H 1 2.212 1 H29 bmse000511 1 26 1 1 1 H34 H 1 1.469 1 H30 bmse000511 1 27 1 1 1 H35 H 1 1.469 1 H31 bmse000511 1 28 1 1 1 H42 H 1 2.736 4 H32 bmse000511 1 29 1 1 1 H43 H 1 2.872 4 H33 bmse000511 1 30 1 1 1 H37 H 1 3.319 4 H34 bmse000511 1 31 1 1 1 H38 H 1 2.736 4 H35 bmse000511 1 32 1 1 1 H47 H 1 5.558 1 H36 bmse000511 1 33 1 1 1 H30 H 1 6.033 1 H37 bmse000511 1 34 1 1 1 H48 H 1 4.686 1 H38 bmse000511 1 35 1 1 1 H25 H 1 5.031 2 H39 bmse000511 1 36 1 1 1 H26 H 1 5.031 2 H40 bmse000511 1 37 1 1 1 H33 H 1 7.491 1 H41 bmse000511 1 38 1 1 1 H41 H 1 7.162 1 H42 bmse000511 1 39 1 1 1 H36 H 1 8.536 1 H43 bmse000511 1 40 1 1 1 H32 H 1 7.919 1 H44 bmse000511 1 41 1 1 1 H31 H 1 7.274 1 H45 bmse000511 1 42 1 1 1 H28 H 1 3.847 1 H46 bmse000511 1 43 1 1 1 H27 H 1 3.847 1 H47 bmse000511 1 44 1 1 1 H29 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_ ######################### # Spectral peak lists # ######################### 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000511 1 4 $software_4 bmse000511 1 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.536 1 1 1 H36 bmse000511 1 2 1 7.919 1 1 1 H32 bmse000511 1 3 1 7.491 1 1 1 H33 bmse000511 1 4 1 7.274 1 1 1 H31 bmse000511 1 5 1 7.162 1 1 1 H41 bmse000511 1 6 1 6.033 1 1 1 H30 bmse000511 1 7 1 5.558 1 1 1 H47 bmse000511 1 8 1 5.031 1 1 1 H25 bmse000511 1 8 1 5.031 1 1 1 H26 bmse000511 1 9 1 4.686 1 1 1 H48 bmse000511 1 10 1 3.847 1 1 1 H28 bmse000511 1 10 1 3.847 1 1 1 H27 bmse000511 1 10 1 3.847 1 1 1 H29 bmse000511 1 11 1 3.319 1 1 1 H42 bmse000511 1 11 1 3.319 1 1 1 H43 bmse000511 1 11 1 3.319 1 1 1 H37 bmse000511 1 11 1 3.319 1 1 1 H38 bmse000511 1 12 1 3.027 1 1 1 H46 bmse000511 1 13 1 2.872 1 1 1 H42 bmse000511 1 13 1 2.872 1 1 1 H43 bmse000511 1 13 1 2.872 1 1 1 H37 bmse000511 1 13 1 2.872 1 1 1 H38 bmse000511 1 14 1 2.736 1 1 1 H42 bmse000511 1 14 1 2.736 1 1 1 H43 bmse000511 1 14 1 2.736 1 1 1 H37 bmse000511 1 14 1 2.736 1 1 1 H38 bmse000511 1 15 1 2.212 1 1 1 H44 bmse000511 1 16 1 2.029 1 1 1 H39 bmse000511 1 16 1 2.029 1 1 1 H40 bmse000511 1 17 1 1.739 1 1 1 H45 bmse000511 1 18 1 1.469 1 1 1 H34 bmse000511 1 18 1 1.469 1 1 1 H35 bmse000511 1 19 1 1.127 1 1 1 H39 bmse000511 1 19 1 1.127 1 1 1 H40 bmse000511 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000511 2 4 $software_4 bmse000511 2 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 157.609 1 1 1 C15 bmse000511 2 2 1 148.040 1 1 1 C16 bmse000511 2 3 1 147.495 1 1 1 C8 bmse000511 2 4 1 144.041 1 1 1 C18 bmse000511 2 5 1 140.737 1 1 1 C3 bmse000511 2 6 1 131.405 1 1 1 C5 bmse000511 2 7 1 126.617 1 1 1 C17 bmse000511 2 8 1 121.435 1 1 1 C4 bmse000511 2 9 1 118.468 1 1 1 C6 bmse000511 2 10 1 114.498 1 1 1 C1 bmse000511 2 11 1 101.301 1 1 1 C11 bmse000511 2 12 1 71.981 1 1 1 C20 bmse000511 2 13 1 59.784 1 1 1 C19 bmse000511 2 14 1 55.590 1 1 1 C2 bmse000511 2 15 1 50.181 1 1 1 C12 bmse000511 2 15 1 50.181 1 1 1 C9 bmse000511 2 16 1 49.663 1 1 1 C12 bmse000511 2 16 1 49.663 1 1 1 C9 bmse000511 2 17 1 40.136 1 1 1 C13 bmse000511 2 18 1 28.270 1 1 1 C14 bmse000511 2 19 1 26.485 1 1 1 C7 bmse000511 2 20 1 21.186 1 1 1 C10 bmse000511 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000511 3 4 $software_4 bmse000511 3 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 147.492 1 1 1 C8 bmse000511 3 2 1 140.738 1 1 1 C3 bmse000511 3 3 1 131.405 1 1 1 C5 bmse000511 3 4 1 121.440 1 1 1 C4 bmse000511 3 5 1 118.467 1 1 1 C6 bmse000511 3 6 1 101.291 1 1 1 C11 bmse000511 3 7 1 71.978 1 1 1 C20 bmse000511 3 8 1 59.778 1 1 1 C19 bmse000511 3 9 1 40.135 1 1 1 C13 bmse000511 3 10 1 28.272 1 1 1 C14 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000511 4 4 $software_4 bmse000511 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 147.492 1 1 1 C8 bmse000511 4 2 1 140.738 1 1 1 C3 bmse000511 4 3 1 131.405 1 1 1 C5 bmse000511 4 4 1 121.440 1 1 1 C4 bmse000511 4 5 1 118.467 1 1 1 C6 bmse000511 4 6 1 114.504 1 1 1 C1 bmse000511 4 7 1 101.291 1 1 1 C11 bmse000511 4 8 1 71.978 1 1 1 C20 bmse000511 4 9 1 59.778 1 1 1 C19 bmse000511 4 10 1 55.589 1 1 1 C2 bmse000511 4 11 1 50.185 1 1 1 C12 bmse000511 4 11 1 50.185 1 1 1 C9 bmse000511 4 12 1 49.665 1 1 1 C12 bmse000511 4 12 1 49.665 1 1 1 C9 bmse000511 4 13 1 40.135 1 1 1 C13 bmse000511 4 14 1 28.272 1 1 1 C14 bmse000511 4 15 1 26.485 1 1 1 C7 bmse000511 4 16 1 23.842 1 1 1 C10 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000511 5 3 $software_3 bmse000511 5 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.027 1 1 1 H30 bmse000511 5 1 2 140.491 1 1 1 C3 bmse000511 5 2 1 7.914 1 1 1 H32 bmse000511 5 2 2 131.182 1 1 1 C5 bmse000511 5 3 1 7.264 1 1 1 H31 bmse000511 5 3 2 121.229 1 1 1 C4 bmse000511 5 4 1 7.489 1 1 1 H33 bmse000511 5 4 2 117.923 1 1 1 C6 bmse000511 5 5 1 5.030 1 1 1 H25 bmse000511 5 5 1 5.030 1 1 1 H26 bmse000511 5 5 2 113.919 1 1 1 C1 bmse000511 5 6 1 7.171 1 1 1 H41 bmse000511 5 6 2 101.011 1 1 1 C11 bmse000511 5 7 1 5.552 1 1 1 H47 bmse000511 5 7 2 71.435 1 1 1 C20 bmse000511 5 8 1 3.030 1 1 1 H46 bmse000511 5 8 2 59.482 1 1 1 C19 bmse000511 5 9 1 3.848 1 1 1 H28 bmse000511 5 9 1 3.848 1 1 1 H27 bmse000511 5 9 1 3.848 1 1 1 H29 bmse000511 5 9 2 55.526 1 1 1 C2 bmse000511 5 10 1 2.736 1 1 1 H42 bmse000511 5 10 1 2.736 1 1 1 H43 bmse000511 5 10 1 2.736 1 1 1 H37 bmse000511 5 10 1 2.736 1 1 1 H38 bmse000511 5 10 2 49.802 1 1 1 C12 bmse000511 5 10 2 49.802 1 1 1 C9 bmse000511 5 11 1 3.306 1 1 1 H42 bmse000511 5 11 1 3.306 1 1 1 H43 bmse000511 5 11 1 3.306 1 1 1 H37 bmse000511 5 11 1 3.306 1 1 1 H38 bmse000511 5 11 2 49.506 1 1 1 C12 bmse000511 5 11 2 49.506 1 1 1 C9 bmse000511 5 12 1 2.871 1 1 1 H42 bmse000511 5 12 1 2.871 1 1 1 H43 bmse000511 5 12 1 2.871 1 1 1 H37 bmse000511 5 12 1 2.871 1 1 1 H38 bmse000511 5 12 2 49.506 1 1 1 C12 bmse000511 5 12 2 49.506 1 1 1 C9 bmse000511 5 13 1 2.211 1 1 1 H44 bmse000511 5 13 2 39.523 1 1 1 C13 bmse000511 5 14 1 1.742 1 1 1 H45 bmse000511 5 14 2 27.908 1 1 1 C14 bmse000511 5 15 1 1.493 1 1 1 H34 bmse000511 5 15 1 1.493 1 1 1 H35 bmse000511 5 15 2 26.266 1 1 1 C7 bmse000511 5 16 1 2.030 1 1 1 H39 bmse000511 5 16 1 2.030 1 1 1 H40 bmse000511 5 16 2 20.951 1 1 1 C10 bmse000511 5 17 1 1.140 1 1 1 H39 bmse000511 5 17 1 1.140 1 1 1 H40 bmse000511 5 17 2 20.946 1 1 1 C10 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000511 6 3 $software_3 bmse000511 6 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.889 1 1 1 H28 bmse000511 6 1 1 3.889 1 1 1 H27 bmse000511 6 1 1 3.889 1 1 1 H29 bmse000511 6 1 2 158.256 1 1 1 C15 bmse000511 6 2 1 5.603 1 1 1 H47 bmse000511 6 2 2 72.663 1 1 1 C20 bmse000511 6 3 1 5.603 1 1 1 H47 bmse000511 6 3 2 118.927 1 1 1 C6 bmse000511 6 4 1 5.603 1 1 1 H47 bmse000511 6 4 2 129.850 1 1 1 C17 bmse000511 6 5 1 5.603 1 1 1 H47 bmse000511 6 5 2 148.197 1 1 1 C16 bmse000511 6 stop_ save_