data_bmse000598 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000598 _Entry.Title 17_alpha_hydroxyprogesterone _Entry.Version_type update _Entry.Submission_date 2009-03-18 _Entry.Accession_date 2009-03-18 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-03-18 _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 17_alpha_hydroxyprogesterone 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 ? ? bmse000598 2 Mark Anderson E. ? bmse000598 3 John Markley L. ? bmse000598 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 bmse000598 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000598 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 21 bmse000598 "1H chemical shifts" 30 bmse000598 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-03-18 2009-03-18 original BMRB "Original spectra from MMC" bmse000598 2 2009-06-09 2009-06-09 update Author "Fixing Assembly and Entity saveframe" bmse000598 3 2009-06-16 2009-06-16 update BMRB "Corrected indirect ratio for TMS" bmse000598 4 2009-07-17 2009-07-17 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000598 5 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000598 6 2010-02-03 2010-02-03 update Author "updated peak lists with new referencing" bmse000598 7 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000598 8 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000598 9 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000598 10 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000598 11 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000598 12 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000598 13 2011-09-20 2011-09-20 update BMRB "Standardized Experiment_file data paths" bmse000598 14 2011-10-14 2011-10-14 update BMRB "Fixed erroneous data paths" bmse000598 15 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000598 16 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677753 to database loop" bmse000598 17 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000598 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000598 _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. ? bmse000598 1 2 T. Barrett T. ? ? bmse000598 1 3 D. Benson D. A. ? bmse000598 1 4 S. Bryant S. H. ? bmse000598 1 5 K. Canese K. ? ? bmse000598 1 6 V. Chetvenin V. ? ? bmse000598 1 7 D. Church D. M. ? bmse000598 1 8 M. DiCuccio M. ? ? bmse000598 1 9 R. Edgar R. ? ? bmse000598 1 10 S. Federhen S. ? ? bmse000598 1 11 L. Geer L. Y. ? bmse000598 1 12 W. Helmberg W. ? ? bmse000598 1 13 Y. Kapustin Y. ? ? bmse000598 1 14 D. Kenton D. L. ? bmse000598 1 15 O. Khovayko O. ? ? bmse000598 1 16 D. Lipman D. J. ? bmse000598 1 17 T. Madden T. L. ? bmse000598 1 18 D. Maglott D. R. ? bmse000598 1 19 J. Ostell J. ? ? bmse000598 1 20 K. Pruitt K. D. ? bmse000598 1 21 G. Schuler G. D. ? bmse000598 1 22 L. Schriml L. M. ? bmse000598 1 23 E. Sequeira E. ? ? bmse000598 1 24 S. Sherry S. T. ? bmse000598 1 25 K. Sirotkin K. ? ? bmse000598 1 26 A. Souvorov A. ? ? bmse000598 1 27 G. Starchenko G. ? ? bmse000598 1 28 T. Suzek T. O. ? bmse000598 1 29 R. Tatusov R. ? ? bmse000598 1 30 T. Tatusova T. A. ? bmse000598 1 31 L. Bagner L. ? ? bmse000598 1 32 E. Yaschenko E. ? ? bmse000598 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000598 _Assembly.ID 1 _Assembly.Name 17-alpha-hydroxyprogesterone _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 17-alpha-hydroxyprogesterone 1 $17-alpha-hydroxyprogesterone yes native no no ? ? ? bmse000598 1 stop_ save_ save_17-alpha-hydroxyprogesterone _Entity.Sf_category entity _Entity.Sf_framecode 17-alpha-hydroxyprogesterone _Entity.Entry_ID bmse000598 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 17-alpha-hydroxyprogesterone _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 bmse000598 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 bmse000598 _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 $17-alpha-hydroxyprogesterone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000598 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 bmse000598 _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 $17-alpha-hydroxyprogesterone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000598 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000598 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 17-alpha-hydroxyprogesterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000598 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H30 O3' _Chem_comp.Formula_weight 330.4611 _Chem_comp.Formula_mono_iso_wt_nat 330.2194948293 _Chem_comp.Formula_mono_iso_wt_13C 351.2899464231 _Chem_comp.Formula_mono_iso_wt_15N 330.2194948293 _Chem_comp.Formula_mono_iso_wt_13C_15N 351.2899464231 _Chem_comp.Image_file_name standards/17_alpha_hydroxyprogesterone/lit/6238.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/17_alpha_hydroxyprogesterone/lit/6238.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Pregn-4-ene-3,20-dione-17-ol synonym bmse000598 1 17alpha-Hydroxyprogesterone synonym bmse000598 1 delta(4)-Pregnene-17alpha-ol-3,20-dione synonym bmse000598 1 Hydroxyprogesterone synonym bmse000598 1 17-Hydroxyprogesterone synonym bmse000598 1 "Idrossiprogesterone [DCIT]" synonym bmse000598 1 17alpha-Hydroxy-progesterone synonym bmse000598 1 Delta4-Pregnen-17alpha-ol-3,20-dione synonym bmse000598 1 "Pregn-4-ene-3,20-dione, 17-hydroxy-" synonym bmse000598 1 Proluton synonym bmse000598 1 Gestageno synonym bmse000598 1 Prodix synonym bmse000598 1 "Gestageno gador" synonym bmse000598 1 17-hydroxypregn-4-ene-3,20-dione synonym bmse000598 1 Setaderm synonym bmse000598 1 4-Pregnen-17a-ol-3,20-dione synonym bmse000598 1 alpha-17Hydroxypregn-4-ene-3,20-dione synonym bmse000598 1 "pregn-4-ene-3,20-dione, 17-hydroxy-" synonym bmse000598 1 17-hydroxyprogesterone synonym bmse000598 1 17-Hydroxypregn-4-ene-3,20-dione synonym bmse000598 1 hydroxyprogesterone synonym bmse000598 1 "Hydroxyprogesteronum [INN-Latin]" synonym bmse000598 1 Oxiprogesteronum synonym bmse000598 1 4-Pregnen-17alpha-ol-3,20-dione synonym bmse000598 1 17ALPHA-HYDROXYPROGESTERONE synonym bmse000598 1 Prodox synonym bmse000598 1 17alpha-Hydroxy-4-pregnene-3,20-dione synonym bmse000598 1 "Hidroxiprogesterona [INN-Spanish]" synonym bmse000598 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 ; (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000598 1 ; (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000598 1 ; (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000598 1 ; (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000598 1 ; (8R,9S,10R,13S,14S,17R)-17-ethanoyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000598 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O bmse000598 1 isomeric CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O bmse000598 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 8.0319 1.8625 bmse000598 1 O2 O ? ? ? ? 9.0465 2.4920 bmse000598 1 O3 O ? ? ? ? 2.0000 -2.4462 bmse000598 1 C4 C ? ? ? ? 7.3931 0.6062 bmse000598 1 C5 C ? ? ? ? 7.3931 -0.3938 bmse000598 1 C6 C ? ? ? ? 6.5271 -0.8938 bmse000598 1 C7 C ? ? ? ? 5.6610 -0.3938 bmse000598 1 C8 C ? ? ? ? 8.3393 0.9109 bmse000598 1 C9 C ? ? ? ? 4.7510 -0.9007 bmse000598 1 C10 C ? ? ? ? 6.5271 1.1062 bmse000598 1 C11 C ? ? ? ? 5.6610 0.6062 bmse000598 1 C12 C ? ? ? ? 8.3393 -0.6986 bmse000598 1 C13 C ? ? ? ? 8.9229 0.1062 bmse000598 1 C14 C ? ? ? ? 6.5431 -1.9353 bmse000598 1 C15 C ? ? ? ? 7.3931 1.6062 bmse000598 1 C16 C ? ? ? ? 4.7430 -1.9423 bmse000598 1 C17 C ? ? ? ? 5.6451 -2.4631 bmse000598 1 C18 C ? ? ? ? 3.8242 -0.3366 bmse000598 1 C19 C ? ? ? ? 4.7587 0.0993 bmse000598 1 C20 C ? ? ? ? 9.1493 1.4973 bmse000598 1 C21 C ? ? ? ? 2.8763 -0.8645 bmse000598 1 C22 C ? ? ? ? 3.8076 -2.4920 bmse000598 1 C23 C ? ? ? ? 2.8679 -1.9495 bmse000598 1 C24 C ? ? ? ? 10.0622 1.0890 bmse000598 1 H25 H ? ? ? ? 7.4777 -1.1893 bmse000598 1 H26 H ? ? ? ? 7.2229 -1.2885 bmse000598 1 H27 H ? ? ? ? 6.3539 0.0062 bmse000598 1 H28 H ? ? ? ? 6.1285 1.5811 bmse000598 1 H29 H ? ? ? ? 6.9256 1.5811 bmse000598 1 H30 H ? ? ? ? 5.0505 0.4985 bmse000598 1 H31 H ? ? ? ? 5.4490 1.1888 bmse000598 1 H32 H ? ? ? ? 8.0883 -1.2655 bmse000598 1 H33 H ? ? ? ? 8.8767 -1.0078 bmse000598 1 H34 H ? ? ? ? 9.3838 -0.3086 bmse000598 1 H35 H ? ? ? ? 9.3838 0.5209 bmse000598 1 H36 H ? ? ? ? 7.1523 -1.8198 bmse000598 1 H37 H ? ? ? ? 6.7611 -2.5157 bmse000598 1 H38 H ? ? ? ? 6.7731 1.6062 bmse000598 1 H39 H ? ? ? ? 7.3931 2.2262 bmse000598 1 H40 H ? ? ? ? 8.0131 1.6062 bmse000598 1 H41 H ? ? ? ? 6.0460 -2.9360 bmse000598 1 H42 H ? ? ? ? 5.2478 -2.9391 bmse000598 1 H43 H ? ? ? ? 3.4343 0.1455 bmse000598 1 H44 H ? ? ? ? 4.2324 0.1301 bmse000598 1 H45 H ? ? ? ? 4.1388 0.1041 bmse000598 1 H46 H ? ? ? ? 4.7635 0.7193 bmse000598 1 H47 H ? ? ? ? 5.3787 0.0945 bmse000598 1 H48 H ? ? ? ? 8.4476 2.3225 bmse000598 1 H49 H ? ? ? ? 2.6718 -0.2792 bmse000598 1 H50 H ? ? ? ? 2.2647 -0.9659 bmse000598 1 H51 H ? ? ? ? 3.8100 -3.1120 bmse000598 1 H52 H ? ? ? ? 10.3153 1.6549 bmse000598 1 H53 H ? ? ? ? 10.6281 0.8358 bmse000598 1 H54 H ? ? ? ? 9.8090 0.5230 bmse000598 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 ? bmse000598 1 O2 O2 ? bmse000598 1 O3 O3 ? bmse000598 1 C4 C4 ? bmse000598 1 C5 C5 ? bmse000598 1 C6 C6 ? bmse000598 1 C7 C7 ? bmse000598 1 C8 C8 ? bmse000598 1 C9 C9 ? bmse000598 1 C10 C10 ? bmse000598 1 C11 C11 ? bmse000598 1 C12 C12 ? bmse000598 1 C13 C13 ? bmse000598 1 C14 C14 ? bmse000598 1 C15 C15 ? bmse000598 1 C16 C16 ? bmse000598 1 C17 C17 ? bmse000598 1 C18 C18 ? bmse000598 1 C19 C19 ? bmse000598 1 C20 C20 ? bmse000598 1 C21 C21 ? bmse000598 1 C22 C22 ? bmse000598 1 C23 C23 ? bmse000598 1 C24 C24 ? bmse000598 1 H25 H25 ? bmse000598 1 H26 H26 ? bmse000598 1 H27 H27 ? bmse000598 1 H28 H28 ? bmse000598 1 H29 H29 ? bmse000598 1 H30 H30 ? bmse000598 1 H31 H31 ? bmse000598 1 H32 H32 ? bmse000598 1 H33 H33 ? bmse000598 1 H34 H34 ? bmse000598 1 H35 H35 ? bmse000598 1 H36 H36 ? bmse000598 1 H37 H37 ? bmse000598 1 H38 H38 ? bmse000598 1 H39 H39 ? bmse000598 1 H40 H40 ? bmse000598 1 H41 H41 ? bmse000598 1 H42 H42 ? bmse000598 1 H43 H43 ? bmse000598 1 H44 H44 ? bmse000598 1 H45 H45 ? bmse000598 1 H46 H46 ? bmse000598 1 H47 H47 ? bmse000598 1 H48 H48 ? bmse000598 1 H49 H49 ? bmse000598 1 H50 H50 ? bmse000598 1 H51 H51 ? bmse000598 1 H52 H52 ? bmse000598 1 H53 H53 ? bmse000598 1 H54 H54 ? bmse000598 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 C8 O1 ? bmse000598 1 2 covalent SING O1 H48 ? bmse000598 1 3 covalent DOUB O2 C20 ? bmse000598 1 4 covalent DOUB O3 C23 ? bmse000598 1 5 covalent SING C4 C5 ? bmse000598 1 6 covalent SING C4 C8 ? bmse000598 1 7 covalent SING C4 C10 ? bmse000598 1 8 covalent SING C4 C15 ? bmse000598 1 9 covalent SING C5 C6 ? bmse000598 1 10 covalent SING C5 C12 ? bmse000598 1 11 covalent SING C5 H25 ? bmse000598 1 12 covalent SING C6 C7 ? bmse000598 1 13 covalent SING C6 C14 ? bmse000598 1 14 covalent SING C6 H26 ? bmse000598 1 15 covalent SING C7 C9 ? bmse000598 1 16 covalent SING C7 C11 ? bmse000598 1 17 covalent SING C7 H27 ? bmse000598 1 18 covalent SING C8 C13 ? bmse000598 1 19 covalent SING C8 C20 ? bmse000598 1 20 covalent SING C9 C16 ? bmse000598 1 21 covalent SING C9 C18 ? bmse000598 1 22 covalent SING C9 C19 ? bmse000598 1 23 covalent SING C10 C11 ? bmse000598 1 24 covalent SING C10 H28 ? bmse000598 1 25 covalent SING C10 H29 ? bmse000598 1 26 covalent SING C11 H30 ? bmse000598 1 27 covalent SING C11 H31 ? bmse000598 1 28 covalent SING C12 C13 ? bmse000598 1 29 covalent SING C12 H32 ? bmse000598 1 30 covalent SING C12 H33 ? bmse000598 1 31 covalent SING C13 H34 ? bmse000598 1 32 covalent SING C13 H35 ? bmse000598 1 33 covalent SING C14 C17 ? bmse000598 1 34 covalent SING C14 H36 ? bmse000598 1 35 covalent SING C14 H37 ? bmse000598 1 36 covalent SING C15 H38 ? bmse000598 1 37 covalent SING C15 H39 ? bmse000598 1 38 covalent SING C15 H40 ? bmse000598 1 39 covalent SING C16 C17 ? bmse000598 1 40 covalent DOUB C16 C22 ? bmse000598 1 41 covalent SING C17 H41 ? bmse000598 1 42 covalent SING C17 H42 ? bmse000598 1 43 covalent SING C18 C21 ? bmse000598 1 44 covalent SING C18 H43 ? bmse000598 1 45 covalent SING C18 H44 ? bmse000598 1 46 covalent SING C19 H45 ? bmse000598 1 47 covalent SING C19 H46 ? bmse000598 1 48 covalent SING C19 H47 ? bmse000598 1 49 covalent SING C20 C24 ? bmse000598 1 50 covalent SING C21 C23 ? bmse000598 1 51 covalent SING C21 H49 ? bmse000598 1 52 covalent SING C21 H50 ? bmse000598 1 53 covalent SING C22 C23 ? bmse000598 1 54 covalent SING C22 H51 ? bmse000598 1 55 covalent SING C24 H52 ? bmse000598 1 56 covalent SING C24 H53 ? bmse000598 1 57 covalent SING C24 H54 ? bmse000598 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 111677753 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no PubChem 6238 cid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no PubChem 841444 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no PubChem 47870805 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no PubChem 17405127 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no PubChem 12159203 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no PubChem 4403 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no PubChem 8145720 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no PubChem 149160 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no PubChem 24278469 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no PubChem 29225234 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no "CAS Registry" 68-96-2 "registry number" ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no Sigma-Aldrich H5752_SIGMA ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no ChEBI CHEBI:17252 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no ChemBank Lopac0_000565 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no "Emory University Molecular Libraries Screening Center" EU-0100565 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no HSDB 3343 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no ZINC ZINC03875457 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no ChemIDplus 000068962 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no ChemSpider 6002 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no BIND 746 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no EINECS 200-699-4 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no KEGG C01176 "compound ID" ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 no "Beilstein Handbook Reference" 4-08-00-02189 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 yes MMCD cq_00806 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 1 yes MDL MFCD00003659 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000598 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 bmse000598 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000598 _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 17-alpha-hydroxyprogesterone "natural abundance" 1 $17-alpha-hydroxyprogesterone ? Solute Saturated ? ? 1 ? Sigma 17-alpha-hydroxyprogesterone n/a bmse000598 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000598 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000598 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 bmse000598 _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 bmse000598 1 temperature 298 ? K bmse000598 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000598 _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" ? ? bmse000598 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000598 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000598 _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" ? ? bmse000598 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000598 2 Processing bmse000598 2 "Data analysis" bmse000598 2 "Peak picking" bmse000598 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000598 _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" ? ? bmse000598 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000598 3 "Peak picking" bmse000598 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000598 _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." ? ? bmse000598 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000598 4 "Peak picking" bmse000598 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000598 _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 bmse000598 _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 ? ? bmse000598 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000598 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000598 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000598 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000598 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000598 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000598 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000598 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/17_alpha_hydroxyprogesterone/nmr/bmse000598/1H/* "Time-domain (raw spectral data)" ? bmse000598 1 1 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/spectra_png/1H.png "Spectral image" ? bmse000598 1 2 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000598 1 2 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000598 1 3 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/13C/* "Time-domain (raw spectral data)" ? bmse000598 1 3 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/spectra_png/13C.png "Spectral image" ? bmse000598 1 4 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000598 1 4 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/spectra_png/DEPT_90.png "Spectral image" ? bmse000598 1 5 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000598 1 5 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/spectra_png/DEPT_135.png "Spectral image" ? bmse000598 1 6 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000598 1 6 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000598 1 7 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000598 1 7 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000598 1 8 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000598 1 8 standards/17_alpha_hydroxyprogesterone/nmr/bmse000598/spectra_png/HH_COSY.png "Spectral image" ? bmse000598 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 bmse000598 _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 ? ? ? bmse000598 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000598 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 bmse000598 _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 bmse000598 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000598 1 3 "1D 13C" 1 $sample_1 bmse000598 1 4 "1D DEPT90" 1 $sample_1 bmse000598 1 5 "1D DEPT135" 1 $sample_1 bmse000598 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000598 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000598 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000598 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 ? ? bmse000598 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 C4 C 13 48.417 ? ? 1 ? ? ? C4 ? bmse000598 1 2 1 1 1 C5 C 13 50.288 ? ? 1 ? ? ? C5 ? bmse000598 1 3 1 1 1 C6 C 13 35.785 ? ? 1 ? ? ? C6 ? bmse000598 1 4 1 1 1 C7 C 13 53.623 ? ? 1 ? ? ? C7 ? bmse000598 1 5 1 1 1 C8 C 13 90.142 ? ? 1 ? ? ? C8 ? bmse000598 1 6 1 1 1 C9 C 13 38.887 ? ? 1 ? ? ? C9 ? bmse000598 1 7 1 1 1 C10 C 13 30.394 ? ? 1 ? ? ? C10 ? bmse000598 1 8 1 1 1 C11 C 13 20.823 ? ? 1 ? ? ? C11 ? bmse000598 1 9 1 1 1 C12 C 13 24.222 ? ? 1 ? ? ? C12 ? bmse000598 1 10 1 1 1 C13 C 13 34.235 ? ? 4 ? ? ? C13 ? bmse000598 1 11 1 1 1 C14 C 13 33.797 ? ? 4 ? ? ? C14 ? bmse000598 1 12 1 1 1 C15 C 13 15.695 ? ? 1 ? ? ? C15 ? bmse000598 1 13 1 1 1 C16 C 13 171.454 ? ? 1 ? ? ? C16 ? bmse000598 1 14 1 1 1 C17 C 13 33.144 ? ? 4 ? ? ? C17 ? bmse000598 1 15 1 1 1 C18 C 13 36.008 ? ? 1 ? ? ? C18 ? bmse000598 1 16 1 1 1 C19 C 13 17.711 ? ? 1 ? ? ? C19 ? bmse000598 1 17 1 1 1 C20 C 13 212.413 ? ? 1 ? ? ? C20 ? bmse000598 1 18 1 1 1 C21 C 13 32.318 ? ? 4 ? ? ? C21 ? bmse000598 1 19 1 1 1 C22 C 13 124.227 ? ? 1 ? ? ? C22 ? bmse000598 1 20 1 1 1 C23 C 13 199.909 ? ? 1 ? ? ? C23 ? bmse000598 1 21 1 1 1 C24 C 13 28.165 ? ? 1 ? ? ? C24 ? bmse000598 1 22 1 1 1 H25 H 1 2.692 ? ? 4 ? ? ? H25 ? bmse000598 1 23 1 1 1 H26 H 1 2.386 ? ? 4 ? ? ? H26 ? bmse000598 1 24 1 1 1 H27 H 1 0.983 ? ? 1 ? ? ? H27 ? bmse000598 1 25 1 1 1 H28 H 1 2.036 ? ? 4 ? ? ? H28 ? bmse000598 1 26 1 1 1 H29 H 1 1.853 ? ? 4 ? ? ? H29 ? bmse000598 1 27 1 1 1 H30 H 1 1.736 ? ? 4 ? ? ? H30 ? bmse000598 1 28 1 1 1 H31 H 1 1.622 ? ? 4 ? ? ? H31 ? bmse000598 1 29 1 1 1 H32 H 1 1.395 ? ? 4 ? ? ? H32 ? bmse000598 1 30 1 1 1 H33 H 1 1.115 ? ? 4 ? ? ? H33 ? bmse000598 1 31 1 1 1 H34 H 1 2.692 ? ? 4 ? ? ? H34 ? bmse000598 1 32 1 1 1 H35 H 1 2.386 ? ? 4 ? ? ? H35 ? bmse000598 1 33 1 1 1 H36 H 1 2.036 ? ? 4 ? ? ? H36 ? bmse000598 1 34 1 1 1 H37 H 1 1.853 ? ? 4 ? ? ? H37 ? bmse000598 1 35 1 1 1 H38 H 1 0.754 ? ? 1 ? ? ? H38 ? bmse000598 1 36 1 1 1 H39 H 1 0.754 ? ? 1 ? ? ? H39 ? bmse000598 1 37 1 1 1 H40 H 1 0.754 ? ? 1 ? ? ? H40 ? bmse000598 1 38 1 1 1 H41 H 1 1.736 ? ? 4 ? ? ? H41 ? bmse000598 1 39 1 1 1 H42 H 1 1.622 ? ? 4 ? ? ? H42 ? bmse000598 1 40 1 1 1 H43 H 1 1.395 ? ? 4 ? ? ? H43 ? bmse000598 1 41 1 1 1 H44 H 1 1.115 ? ? 4 ? ? ? H44 ? bmse000598 1 42 1 1 1 H45 H 1 1.192 ? ? 1 ? ? ? H45 ? bmse000598 1 43 1 1 1 H46 H 1 1.192 ? ? 1 ? ? ? H46 ? bmse000598 1 44 1 1 1 H47 H 1 1.192 ? ? 1 ? ? ? H47 ? bmse000598 1 45 1 1 1 H48 H 1 2.692 ? ? 4 ? ? ? H48 ? bmse000598 1 46 1 1 1 H49 H 1 2.386 ? ? 4 ? ? ? H49 ? bmse000598 1 47 1 1 1 H50 H 1 2.036 ? ? 4 ? ? ? H50 ? bmse000598 1 48 1 1 1 H51 H 1 5.734 ? ? 1 ? ? ? H51 ? bmse000598 1 49 1 1 1 H52 H 1 2.277 ? ? 1 ? ? ? H52 ? bmse000598 1 50 1 1 1 H53 H 1 2.277 ? ? 1 ? ? ? H53 ? bmse000598 1 51 1 1 1 H54 H 1 2.277 ? ? 1 ? ? ? H54 ? bmse000598 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 10 bmse000598 1 1 11 bmse000598 1 1 14 bmse000598 1 1 18 bmse000598 1 2 22 bmse000598 1 2 23 bmse000598 1 2 25 bmse000598 1 2 26 bmse000598 1 2 27 bmse000598 1 2 28 bmse000598 1 2 29 bmse000598 1 2 30 bmse000598 1 2 31 bmse000598 1 2 32 bmse000598 1 2 33 bmse000598 1 2 34 bmse000598 1 2 38 bmse000598 1 2 39 bmse000598 1 2 40 bmse000598 1 2 41 bmse000598 1 2 45 bmse000598 1 2 46 bmse000598 1 2 47 bmse000598 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 bmse000598 _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 ? ? bmse000598 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 ? ? bmse000598 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000598 1 2 ? ? bmse000598 1 3 ? ? bmse000598 1 4 ? ? bmse000598 1 5 ? ? bmse000598 1 6 ? ? bmse000598 1 7 ? ? bmse000598 1 8 ? ? bmse000598 1 9 ? ? bmse000598 1 10 ? ? bmse000598 1 11 ? ? bmse000598 1 12 ? ? bmse000598 1 13 ? ? bmse000598 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 ? integration bmse000598 1 2 1 ? integration bmse000598 1 3 3.5 ? integration bmse000598 1 4 3 ? integration bmse000598 1 5 1 ? integration bmse000598 1 6 2 ? integration bmse000598 1 7 2.5 ? integration bmse000598 1 8 3 ? integration bmse000598 1 9 3 ? integration bmse000598 1 10 3 ? integration bmse000598 1 11 1 ? integration bmse000598 1 12 1 ? integration bmse000598 1 13 3 ? integration bmse000598 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.733 ? s bmse000598 1 2 1 2.691 ? m bmse000598 1 3 1 2.385 ? m bmse000598 1 4 1 2.276 ? s bmse000598 1 5 1 2.035 ? m bmse000598 1 6 1 1.852 ? m bmse000598 1 7 1 1.735 ? m bmse000598 1 8 1 1.621 ? m bmse000598 1 9 1 1.394 ? m bmse000598 1 10 1 1.191 ? s bmse000598 1 11 1 1.114 ? m bmse000598 1 12 1 0.982 ? m bmse000598 1 13 1 0.753 ? s bmse000598 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.733 ? ? ? 1 1 1 H51 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H25 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H26 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H28 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H29 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H30 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H31 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H32 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H33 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H34 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H35 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H36 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H37 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H41 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H42 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H43 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H44 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H48 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H49 ? bmse000598 1 2 1 ? ? 2.691 ? ? ? 1 1 1 H50 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H25 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H26 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H28 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H29 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H30 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H31 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H32 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H33 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H34 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H35 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H36 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H37 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H41 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H42 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H43 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H44 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H48 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H49 ? bmse000598 1 3 1 ? ? 2.385 ? ? ? 1 1 1 H50 ? bmse000598 1 4 1 ? ? 2.276 ? ? ? 1 1 1 H52 ? bmse000598 1 4 1 ? ? 2.276 ? ? ? 1 1 1 H53 ? bmse000598 1 4 1 ? ? 2.276 ? ? ? 1 1 1 H54 ? bmse000598 1 5 1 ? ? 2.035 ? ? ? 1 1 1 H43 ? bmse000598 1 5 1 ? ? 2.035 ? ? ? 1 1 1 H44 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H25 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H26 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H28 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H29 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H30 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H31 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H32 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H33 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H34 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H35 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H36 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H37 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H41 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H42 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H43 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H44 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H48 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H49 ? bmse000598 1 6 1 ? ? 1.852 ? ? ? 1 1 1 H50 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H25 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H26 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H28 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H29 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H30 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H31 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H32 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H33 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H34 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H35 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H36 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H37 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H41 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H42 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H43 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H44 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H48 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H49 ? bmse000598 1 7 1 ? ? 1.735 ? ? ? 1 1 1 H50 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H25 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H26 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H28 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H29 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H30 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H31 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H32 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H33 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H34 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H35 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H36 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H37 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H41 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H42 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H43 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H44 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H48 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H49 ? bmse000598 1 8 1 ? ? 1.621 ? ? ? 1 1 1 H50 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H25 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H26 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H28 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H29 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H30 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H31 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H32 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H33 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H34 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H35 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H36 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H37 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H41 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H42 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H43 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H44 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H48 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H49 ? bmse000598 1 9 1 ? ? 1.394 ? ? ? 1 1 1 H50 ? bmse000598 1 10 1 ? ? 1.191 ? ? ? 1 1 1 H45 ? bmse000598 1 10 1 ? ? 1.191 ? ? ? 1 1 1 H46 ? bmse000598 1 10 1 ? ? 1.191 ? ? ? 1 1 1 H47 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H25 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H26 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H28 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H29 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H30 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H31 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H32 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H33 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H34 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H35 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H36 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H37 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H41 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H42 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H43 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H44 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H48 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H49 ? bmse000598 1 11 1 ? ? 1.114 ? ? ? 1 1 1 H50 ? bmse000598 1 12 1 ? ? 0.982 ? ? ? 1 1 1 H27 ? bmse000598 1 13 1 ? ? 0.753 ? ? ? 1 1 1 H38 ? bmse000598 1 13 1 ? ? 0.753 ? ? ? 1 1 1 H39 ? bmse000598 1 13 1 ? ? 0.753 ? ? ? 1 1 1 H40 ? bmse000598 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 ? ? bmse000598 1 2 ? ? bmse000598 1 3 ? ? bmse000598 1 4 ? ? bmse000598 1 5 ? ? bmse000598 1 6 ? ? bmse000598 1 7 ? ? bmse000598 1 8 ? ? bmse000598 1 9 ? ? bmse000598 1 10 ? ? bmse000598 1 11 ? ? bmse000598 1 12 ? ? bmse000598 1 13 ? ? bmse000598 1 14 ? ? bmse000598 1 15 ? ? bmse000598 1 16 ? ? bmse000598 1 17 ? ? bmse000598 1 18 ? ? bmse000598 1 19 ? ? bmse000598 1 20 ? ? bmse000598 1 21 ? ? bmse000598 1 22 ? ? bmse000598 1 23 ? ? bmse000598 1 24 ? ? bmse000598 1 25 ? ? bmse000598 1 26 ? ? bmse000598 1 27 ? ? bmse000598 1 28 ? ? bmse000598 1 29 ? ? bmse000598 1 30 ? ? bmse000598 1 31 ? ? bmse000598 1 32 ? ? bmse000598 1 33 ? ? bmse000598 1 34 ? ? bmse000598 1 35 ? ? bmse000598 1 36 ? ? bmse000598 1 37 ? ? bmse000598 1 38 ? ? bmse000598 1 39 ? ? bmse000598 1 40 ? ? bmse000598 1 41 ? ? bmse000598 1 42 ? ? bmse000598 1 43 ? ? bmse000598 1 44 ? ? bmse000598 1 45 ? ? bmse000598 1 46 ? ? bmse000598 1 47 ? ? bmse000598 1 48 ? ? bmse000598 1 49 ? ? bmse000598 1 50 ? ? bmse000598 1 51 ? ? bmse000598 1 52 ? ? bmse000598 1 53 ? ? bmse000598 1 54 ? ? bmse000598 1 55 ? ? bmse000598 1 56 ? ? bmse000598 1 57 ? ? bmse000598 1 58 ? ? bmse000598 1 59 ? ? bmse000598 1 60 ? ? bmse000598 1 61 ? ? bmse000598 1 62 ? ? bmse000598 1 63 ? ? bmse000598 1 64 ? ? bmse000598 1 65 ? ? bmse000598 1 66 ? ? bmse000598 1 67 ? ? bmse000598 1 68 ? ? bmse000598 1 69 ? ? bmse000598 1 70 ? ? bmse000598 1 71 ? ? bmse000598 1 72 ? ? bmse000598 1 73 ? ? bmse000598 1 74 ? ? bmse000598 1 75 ? ? bmse000598 1 76 ? ? bmse000598 1 77 ? ? bmse000598 1 78 ? ? bmse000598 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 17.538 ? Height bmse000598 1 2 26.718 ? Height bmse000598 1 3 3.912 ? Height bmse000598 1 4 3.912 ? Height bmse000598 1 5 4.770 ? Height bmse000598 1 6 7.599 ? Height bmse000598 1 7 4.876 ? Height bmse000598 1 8 4.406 ? Height bmse000598 1 9 4.130 ? Height bmse000598 1 10 2.318 ? Height bmse000598 1 11 2.852 ? Height bmse000598 1 12 7.105 ? Height bmse000598 1 13 9.941 ? Height bmse000598 1 14 9.063 ? Height bmse000598 1 15 9.641 ? Height bmse000598 1 16 8.113 ? Height bmse000598 1 17 9.517 ? Height bmse000598 1 18 7.199 ? Height bmse000598 1 19 4.119 ? Height bmse000598 1 20 8.546 ? Height bmse000598 1 21 7.260 ? Height bmse000598 1 22 101.767 ? Height bmse000598 1 23 4.158 ? Height bmse000598 1 24 5.626 ? Height bmse000598 1 25 4.798 ? Height bmse000598 1 26 5.856 ? Height bmse000598 1 27 6.919 ? Height bmse000598 1 28 4.969 ? Height bmse000598 1 29 5.181 ? Height bmse000598 1 30 4.598 ? Height bmse000598 1 31 6.731 ? Height bmse000598 1 32 12.110 ? Height bmse000598 1 33 4.581 ? Height bmse000598 1 34 6.067 ? Height bmse000598 1 35 3.630 ? Height bmse000598 1 36 3.393 ? Height bmse000598 1 37 5.964 ? Height bmse000598 1 38 11.048 ? Height bmse000598 1 39 14.547 ? Height bmse000598 1 40 12.538 ? Height bmse000598 1 41 4.153 ? Height bmse000598 1 42 4.683 ? Height bmse000598 1 43 5.048 ? Height bmse000598 1 44 5.732 ? Height bmse000598 1 45 6.900 ? Height bmse000598 1 46 9.288 ? Height bmse000598 1 47 10.166 ? Height bmse000598 1 48 9.750 ? Height bmse000598 1 49 11.274 ? Height bmse000598 1 50 12.976 ? Height bmse000598 1 51 6.926 ? Height bmse000598 1 52 5.929 ? Height bmse000598 1 53 5.071 ? Height bmse000598 1 54 6.253 ? Height bmse000598 1 55 9.803 ? Height bmse000598 1 56 18.067 ? Height bmse000598 1 57 7.849 ? Height bmse000598 1 58 6.430 ? Height bmse000598 1 59 7.028 ? Height bmse000598 1 60 7.411 ? Height bmse000598 1 61 6.244 ? Height bmse000598 1 62 5.258 ? Height bmse000598 1 63 89.999 ? Height bmse000598 1 64 2.909 ? Height bmse000598 1 65 2.874 ? Height bmse000598 1 66 5.140 ? Height bmse000598 1 67 5.018 ? Height bmse000598 1 68 4.731 ? Height bmse000598 1 69 4.743 ? Height bmse000598 1 70 3.207 ? Height bmse000598 1 71 2.112 ? Height bmse000598 1 72 3.763 ? Height bmse000598 1 73 4.059 ? Height bmse000598 1 74 6.202 ? Height bmse000598 1 75 6.351 ? Height bmse000598 1 76 3.619 ? Height bmse000598 1 77 3.467 ? Height bmse000598 1 78 87.589 ? Height bmse000598 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.734 ? bmse000598 1 2 1 2.984 ? bmse000598 1 3 1 2.716 ? bmse000598 1 4 1 2.716 ? bmse000598 1 5 1 2.698 ? bmse000598 1 6 1 2.692 ? bmse000598 1 7 1 2.686 ? bmse000598 1 8 1 2.668 ? bmse000598 1 9 1 2.663 ? bmse000598 1 10 1 2.457 ? bmse000598 1 11 1 2.448 ? bmse000598 1 12 1 2.425 ? bmse000598 1 13 1 2.413 ? bmse000598 1 14 1 2.396 ? bmse000598 1 15 1 2.385 ? bmse000598 1 16 1 2.369 ? bmse000598 1 17 1 2.360 ? bmse000598 1 18 1 2.352 ? bmse000598 1 19 1 2.327 ? bmse000598 1 20 1 2.303 ? bmse000598 1 21 1 2.297 ? bmse000598 1 22 1 2.276 ? bmse000598 1 23 1 2.054 ? bmse000598 1 24 1 2.047 ? bmse000598 1 25 1 2.038 ? bmse000598 1 26 1 2.027 ? bmse000598 1 27 1 2.021 ? bmse000598 1 28 1 2.011 ? bmse000598 1 29 1 1.887 ? bmse000598 1 30 1 1.882 ? bmse000598 1 31 1 1.865 ? bmse000598 1 32 1 1.851 ? bmse000598 1 33 1 1.831 ? bmse000598 1 34 1 1.826 ? bmse000598 1 35 1 1.807 ? bmse000598 1 36 1 1.802 ? bmse000598 1 37 1 1.771 ? bmse000598 1 38 1 1.747 ? bmse000598 1 39 1 1.735 ? bmse000598 1 40 1 1.712 ? bmse000598 1 41 1 1.686 ? bmse000598 1 42 1 1.675 ? bmse000598 1 43 1 1.665 ? bmse000598 1 44 1 1.657 ? bmse000598 1 45 1 1.644 ? bmse000598 1 46 1 1.636 ? bmse000598 1 47 1 1.627 ? bmse000598 1 48 1 1.621 ? bmse000598 1 49 1 1.615 ? bmse000598 1 50 1 1.597 ? bmse000598 1 51 1 1.585 ? bmse000598 1 52 1 1.578 ? bmse000598 1 53 1 1.566 ? bmse000598 1 54 1 1.456 ? bmse000598 1 55 1 1.448 ? bmse000598 1 56 1 1.425 ? bmse000598 1 57 1 1.404 ? bmse000598 1 58 1 1.395 ? bmse000598 1 59 1 1.382 ? bmse000598 1 60 1 1.370 ? bmse000598 1 61 1 1.359 ? bmse000598 1 62 1 1.346 ? bmse000598 1 63 1 1.191 ? bmse000598 1 64 1 1.154 ? bmse000598 1 65 1 1.145 ? bmse000598 1 66 1 1.128 ? bmse000598 1 67 1 1.121 ? bmse000598 1 68 1 1.103 ? bmse000598 1 69 1 1.096 ? bmse000598 1 70 1 1.079 ? bmse000598 1 71 1 1.070 ? bmse000598 1 72 1 1.009 ? bmse000598 1 73 1 1.000 ? bmse000598 1 74 1 0.985 ? bmse000598 1 75 1 0.978 ? bmse000598 1 76 1 0.963 ? bmse000598 1 77 1 0.955 ? bmse000598 1 78 1 0.753 ? bmse000598 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 bmse000598 _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 ? ? bmse000598 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 ? ? bmse000598 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000598 2 2 ? ? bmse000598 2 3 ? ? bmse000598 2 4 ? ? bmse000598 2 5 ? ? bmse000598 2 6 ? ? bmse000598 2 7 ? ? bmse000598 2 8 ? ? bmse000598 2 9 ? ? bmse000598 2 10 ? ? bmse000598 2 11 ? ? bmse000598 2 12 ? ? bmse000598 2 13 ? ? bmse000598 2 14 ? ? bmse000598 2 15 ? ? bmse000598 2 16 ? ? bmse000598 2 17 ? ? bmse000598 2 18 ? ? bmse000598 2 19 ? ? bmse000598 2 20 ? ? bmse000598 2 21 ? ? bmse000598 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 212.089 ? s bmse000598 2 2 1 199.585 ? s bmse000598 2 3 1 171.130 ? s bmse000598 2 4 1 123.903 ? s bmse000598 2 5 1 89.818 ? s bmse000598 2 6 1 53.299 ? s bmse000598 2 7 1 49.964 ? s bmse000598 2 8 1 48.093 ? s bmse000598 2 9 1 38.563 ? s bmse000598 2 10 1 35.684 ? s bmse000598 2 11 1 35.461 ? s bmse000598 2 12 1 33.911 ? s bmse000598 2 13 1 33.473 ? s bmse000598 2 14 1 32.820 ? s bmse000598 2 15 1 31.994 ? s bmse000598 2 16 1 30.070 ? s bmse000598 2 17 1 27.841 ? s bmse000598 2 18 1 23.898 ? s bmse000598 2 19 1 20.499 ? s bmse000598 2 20 1 17.387 ? s bmse000598 2 21 1 15.371 ? s bmse000598 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 212.089 ? ? ? 1 1 1 C20 ? bmse000598 2 2 1 ? ? 199.585 ? ? ? 1 1 1 C23 ? bmse000598 2 3 1 ? ? 171.130 ? ? ? 1 1 1 C16 ? bmse000598 2 4 1 ? ? 123.903 ? ? ? 1 1 1 C22 ? bmse000598 2 5 1 ? ? 89.818 ? ? ? 1 1 1 C8 ? bmse000598 2 6 1 ? ? 53.299 ? ? ? 1 1 1 C7 ? bmse000598 2 7 1 ? ? 49.964 ? ? ? 1 1 1 C5 ? bmse000598 2 8 1 ? ? 48.093 ? ? ? 1 1 1 C4 ? bmse000598 2 9 1 ? ? 38.563 ? ? ? 1 1 1 C9 ? bmse000598 2 10 1 ? ? 35.684 ? ? ? 1 1 1 C18 ? bmse000598 2 11 1 ? ? 35.461 ? ? ? 1 1 1 C6 ? bmse000598 2 12 1 ? ? 33.911 ? ? ? 1 1 1 C13 ? bmse000598 2 12 1 ? ? 33.911 ? ? ? 1 1 1 C14 ? bmse000598 2 12 1 ? ? 33.911 ? ? ? 1 1 1 C17 ? bmse000598 2 12 1 ? ? 33.911 ? ? ? 1 1 1 C21 ? bmse000598 2 13 1 ? ? 33.473 ? ? ? 1 1 1 C13 ? bmse000598 2 13 1 ? ? 33.473 ? ? ? 1 1 1 C14 ? bmse000598 2 13 1 ? ? 33.473 ? ? ? 1 1 1 C17 ? bmse000598 2 13 1 ? ? 33.473 ? ? ? 1 1 1 C21 ? bmse000598 2 14 1 ? ? 32.820 ? ? ? 1 1 1 C13 ? bmse000598 2 14 1 ? ? 32.820 ? ? ? 1 1 1 C14 ? bmse000598 2 14 1 ? ? 32.820 ? ? ? 1 1 1 C17 ? bmse000598 2 14 1 ? ? 32.820 ? ? ? 1 1 1 C21 ? bmse000598 2 15 1 ? ? 31.994 ? ? ? 1 1 1 C13 ? bmse000598 2 15 1 ? ? 31.994 ? ? ? 1 1 1 C14 ? bmse000598 2 15 1 ? ? 31.994 ? ? ? 1 1 1 C17 ? bmse000598 2 15 1 ? ? 31.994 ? ? ? 1 1 1 C21 ? bmse000598 2 16 1 ? ? 30.070 ? ? ? 1 1 1 C10 ? bmse000598 2 17 1 ? ? 27.841 ? ? ? 1 1 1 C24 ? bmse000598 2 18 1 ? ? 23.898 ? ? ? 1 1 1 C12 ? bmse000598 2 19 1 ? ? 20.499 ? ? ? 1 1 1 C11 ? bmse000598 2 20 1 ? ? 17.387 ? ? ? 1 1 1 C19 ? bmse000598 2 21 1 ? ? 15.371 ? ? ? 1 1 1 C15 ? bmse000598 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 ? ? bmse000598 2 2 ? ? bmse000598 2 3 ? ? bmse000598 2 4 ? ? bmse000598 2 5 ? ? bmse000598 2 6 ? ? bmse000598 2 7 ? ? bmse000598 2 8 ? ? bmse000598 2 9 ? ? bmse000598 2 10 ? ? bmse000598 2 11 ? ? bmse000598 2 12 ? ? bmse000598 2 13 ? ? bmse000598 2 14 ? ? bmse000598 2 15 ? ? bmse000598 2 16 ? ? bmse000598 2 17 ? ? bmse000598 2 18 ? ? bmse000598 2 19 ? ? bmse000598 2 20 ? ? bmse000598 2 21 ? ? bmse000598 2 22 ? ? bmse000598 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 32.480 ? Height bmse000598 2 2 44.802 ? Height bmse000598 2 3 46.335 ? Height bmse000598 2 4 95.865 ? Height bmse000598 2 5 53.293 ? Height bmse000598 2 6 66.310 ? Height bmse000598 2 7 57.729 ? Height bmse000598 2 8 54.938 ? Height bmse000598 2 9 56.182 ? Height bmse000598 2 10 52.381 ? Height bmse000598 2 11 60.418 ? Height bmse000598 2 12 57.984 ? Height bmse000598 2 13 64.367 ? Height bmse000598 2 14 74.417 ? Height bmse000598 2 15 55.224 ? Height bmse000598 2 16 66.803 ? Height bmse000598 2 17 38.814 ? Height bmse000598 2 18 54.277 ? Height bmse000598 2 19 63.100 ? Height bmse000598 2 20 67.297 ? Height bmse000598 2 21 51.387 ? Height bmse000598 2 22 44.024 ? Height bmse000598 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 1 211.626 ? bmse000598 2 2 1 199.594 ? bmse000598 2 3 1 171.140 ? bmse000598 2 4 1 123.926 ? bmse000598 2 5 1 89.838 ? bmse000598 2 6 1 53.319 ? bmse000598 2 7 1 49.978 ? bmse000598 2 8 1 48.117 ? bmse000598 2 9 1 38.585 ? bmse000598 2 10 1 35.709 ? bmse000598 2 11 1 35.485 ? bmse000598 2 12 1 33.932 ? bmse000598 2 13 1 33.494 ? bmse000598 2 14 1 32.840 ? bmse000598 2 15 1 32.018 ? bmse000598 2 16 1 30.090 ? bmse000598 2 17 1 27.857 ? bmse000598 2 18 1 23.926 ? bmse000598 2 19 1 20.527 ? bmse000598 2 20 1 17.410 ? bmse000598 2 21 1 15.403 ? bmse000598 2 22 1 15.390 ? bmse000598 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 bmse000598 _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 ? ? bmse000598 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 ? ? bmse000598 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000598 3 2 ? ? bmse000598 3 3 ? ? bmse000598 3 4 ? ? bmse000598 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 123.914 ? s bmse000598 3 2 1 53.299 ? s bmse000598 3 3 1 49.968 ? s bmse000598 3 4 1 35.462 ? s bmse000598 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 123.914 ? ? ? 1 1 1 C22 ? bmse000598 3 2 1 ? ? 53.299 ? ? ? 1 1 1 C7 ? bmse000598 3 3 1 ? ? 49.968 ? ? ? 1 1 1 C5 ? bmse000598 3 4 1 ? ? 35.462 ? ? ? 1 1 1 C6 ? bmse000598 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 bmse000598 _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 ? ? bmse000598 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 ? ? bmse000598 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000598 4 2 ? ? bmse000598 4 3 ? ? bmse000598 4 4 ? ? bmse000598 4 5 ? ? bmse000598 4 6 ? ? bmse000598 4 7 ? ? bmse000598 4 8 ? ? bmse000598 4 9 ? ? bmse000598 4 10 ? ? bmse000598 4 11 ? ? bmse000598 4 12 ? ? bmse000598 4 13 ? ? bmse000598 4 14 ? ? bmse000598 4 15 ? ? bmse000598 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 123.910 ? positive ? s bmse000598 4 2 1 53.295 ? positive ? s bmse000598 4 3 1 49.964 ? positive ? s bmse000598 4 4 1 35.683 ? negative ? s bmse000598 4 5 1 35.458 ? positive ? s bmse000598 4 6 1 33.912 ? negative ? s bmse000598 4 7 1 33.470 ? negative ? s bmse000598 4 8 1 32.816 ? negative ? s bmse000598 4 9 1 31.994 ? negative ? s bmse000598 4 10 1 30.069 ? negative ? s bmse000598 4 11 1 27.840 ? positive ? s bmse000598 4 12 1 23.898 ? negative ? s bmse000598 4 13 1 20.496 ? negative ? s bmse000598 4 14 1 17.386 ? positive ? s bmse000598 4 15 1 15.373 ? positive ? s bmse000598 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 123.910 ? ? ? 1 1 1 C22 ? bmse000598 4 2 1 ? ? 53.295 ? ? ? 1 1 1 C7 ? bmse000598 4 3 1 ? ? 49.964 ? ? ? 1 1 1 C5 ? bmse000598 4 4 1 ? ? 35.683 ? ? ? 1 1 1 C18 ? bmse000598 4 5 1 ? ? 35.458 ? ? ? 1 1 1 C6 ? bmse000598 4 6 1 ? ? 33.912 ? ? ? 1 1 1 C13 ? bmse000598 4 6 1 ? ? 33.912 ? ? ? 1 1 1 C14 ? bmse000598 4 6 1 ? ? 33.912 ? ? ? 1 1 1 C17 ? bmse000598 4 6 1 ? ? 33.912 ? ? ? 1 1 1 C21 ? bmse000598 4 7 1 ? ? 33.470 ? ? ? 1 1 1 C13 ? bmse000598 4 7 1 ? ? 33.470 ? ? ? 1 1 1 C14 ? bmse000598 4 7 1 ? ? 33.470 ? ? ? 1 1 1 C17 ? bmse000598 4 7 1 ? ? 33.470 ? ? ? 1 1 1 C21 ? bmse000598 4 8 1 ? ? 32.816 ? ? ? 1 1 1 C13 ? bmse000598 4 8 1 ? ? 32.816 ? ? ? 1 1 1 C14 ? bmse000598 4 8 1 ? ? 32.816 ? ? ? 1 1 1 C17 ? bmse000598 4 8 1 ? ? 32.816 ? ? ? 1 1 1 C21 ? bmse000598 4 9 1 ? ? 31.994 ? ? ? 1 1 1 C13 ? bmse000598 4 9 1 ? ? 31.994 ? ? ? 1 1 1 C14 ? bmse000598 4 9 1 ? ? 31.994 ? ? ? 1 1 1 C17 ? bmse000598 4 9 1 ? ? 31.994 ? ? ? 1 1 1 C21 ? bmse000598 4 10 1 ? ? 30.069 ? ? ? 1 1 1 C10 ? bmse000598 4 11 1 ? ? 27.840 ? ? ? 1 1 1 C24 ? bmse000598 4 12 1 ? ? 23.898 ? ? ? 1 1 1 C12 ? bmse000598 4 13 1 ? ? 20.496 ? ? ? 1 1 1 C11 ? bmse000598 4 14 1 ? ? 17.386 ? ? ? 1 1 1 C19 ? bmse000598 4 15 1 ? ? 15.373 ? ? ? 1 1 1 C15 ? bmse000598 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 bmse000598 _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" ? 6009.61538461538 ? ? bmse000598 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000598 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 ? ? bmse000598 5 3 $software_3 ? ? bmse000598 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000598 5 2 ? ? bmse000598 5 3 ? ? bmse000598 5 4 ? ? bmse000598 5 5 ? ? bmse000598 5 6 ? ? bmse000598 5 7 ? ? bmse000598 5 8 ? ? bmse000598 5 9 ? ? bmse000598 5 10 ? ? bmse000598 5 11 ? ? bmse000598 5 12 ? ? bmse000598 5 13 ? ? bmse000598 5 14 ? ? bmse000598 5 15 ? ? bmse000598 5 16 ? ? bmse000598 5 17 ? ? bmse000598 5 18 ? ? bmse000598 5 19 ? ? bmse000598 5 20 ? ? bmse000598 5 21 ? ? bmse000598 5 22 ? ? bmse000598 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.733 ? ? bmse000598 5 1 2 123.951 ? ? bmse000598 5 2 1 0.984 ? ? bmse000598 5 2 2 53.399 ? ? bmse000598 5 3 1 1.746 ? ? bmse000598 5 3 2 49.918 ? ? bmse000598 5 4 1 2.032 ? ? bmse000598 5 4 2 35.596 ? ? bmse000598 5 5 1 1.712 ? ? bmse000598 5 5 2 35.596 ? ? bmse000598 5 6 1 1.604 ? ? bmse000598 5 6 2 35.348 ? ? bmse000598 5 7 1 2.398 ? ? bmse000598 5 7 2 34.190 ? ? bmse000598 5 8 1 2.695 ? ? bmse000598 5 8 2 33.474 ? ? bmse000598 5 9 1 1.600 ? ? bmse000598 5 9 2 33.474 ? ? bmse000598 5 10 1 2.407 ? ? bmse000598 5 10 2 32.805 ? ? bmse000598 5 11 1 2.307 ? ? bmse000598 5 11 2 32.805 ? ? bmse000598 5 12 1 1.877 ? ? bmse000598 5 12 2 32.082 ? ? bmse000598 5 13 1 1.115 ? ? bmse000598 5 13 2 32.082 ? ? bmse000598 5 14 1 1.729 ? ? bmse000598 5 14 2 30.006 ? ? bmse000598 5 15 1 1.426 ? ? bmse000598 5 15 2 30.006 ? ? bmse000598 5 16 1 2.276 ? ? bmse000598 5 16 2 27.903 ? ? bmse000598 5 17 1 1.833 ? ? bmse000598 5 17 2 23.715 ? ? bmse000598 5 18 1 1.368 ? ? bmse000598 5 18 2 23.715 ? ? bmse000598 5 19 1 1.646 ? ? bmse000598 5 19 2 20.266 ? ? bmse000598 5 20 1 1.406 ? ? bmse000598 5 20 2 20.266 ? ? bmse000598 5 21 1 1.191 ? ? bmse000598 5 21 2 17.462 ? ? bmse000598 5 22 1 0.755 ? ? bmse000598 5 22 2 15.384 ? ? bmse000598 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.733 ? ? ? 1 1 1 H51 ? bmse000598 5 1 2 ? ? 123.951 ? ? ? 1 1 1 C22 ? bmse000598 5 2 1 ? ? 0.984 ? ? ? 1 1 1 H27 ? bmse000598 5 2 2 ? ? 53.399 ? ? ? 1 1 1 C7 "Long range coupling with peak(s) to c6, 11" bmse000598 5 3 1 ? ? 1.746 ? ? ? 1 1 1 H25 ? bmse000598 5 3 2 ? ? 49.918 ? ? ? 1 1 1 C5 ? bmse000598 5 4 1 ? ? 2.032 ? ? ? 1 1 1 H43 ? bmse000598 5 4 1 ? ? 2.032 ? ? ? 1 1 1 H44 ? bmse000598 5 4 2 ? ? 35.596 ? ? ? 1 1 1 C18 ? bmse000598 5 5 1 ? ? 1.712 ? ? ? 1 1 1 H43 ? bmse000598 5 5 1 ? ? 1.712 ? ? ? 1 1 1 H44 ? bmse000598 5 5 2 ? ? 35.596 ? ? ? 1 1 1 C18 ? bmse000598 5 6 1 ? ? 1.604 ? ? ? 1 1 1 H26 ? bmse000598 5 6 2 ? ? 35.348 ? ? ? 1 1 1 C6 "Long range coupling with peak(s) to c5, 7" bmse000598 5 7 1 ? ? 2.398 ? ? ? 1 1 1 H34 ? bmse000598 5 7 1 ? ? 2.398 ? ? ? 1 1 1 H35 ? bmse000598 5 7 1 ? ? 2.398 ? ? ? 1 1 1 H36 ? bmse000598 5 7 1 ? ? 2.398 ? ? ? 1 1 1 H37 ? bmse000598 5 7 1 ? ? 2.398 ? ? ? 1 1 1 H41 ? bmse000598 5 7 1 ? ? 2.398 ? ? ? 1 1 1 H42 ? bmse000598 5 7 1 ? ? 2.398 ? ? ? 1 1 1 H49 ? bmse000598 5 7 1 ? ? 2.398 ? ? ? 1 1 1 H50 ? bmse000598 5 7 2 ? ? 34.190 ? ? ? 1 1 1 C13 ? bmse000598 5 7 2 ? ? 34.190 ? ? ? 1 1 1 C14 ? bmse000598 5 7 2 ? ? 34.190 ? ? ? 1 1 1 C17 ? bmse000598 5 7 2 ? ? 34.190 ? ? ? 1 1 1 C21 ? bmse000598 5 8 1 ? ? 2.695 ? ? ? 1 1 1 H34 ? bmse000598 5 8 1 ? ? 2.695 ? ? ? 1 1 1 H35 ? bmse000598 5 8 1 ? ? 2.695 ? ? ? 1 1 1 H36 ? bmse000598 5 8 1 ? ? 2.695 ? ? ? 1 1 1 H37 ? bmse000598 5 8 1 ? ? 2.695 ? ? ? 1 1 1 H41 ? bmse000598 5 8 1 ? ? 2.695 ? ? ? 1 1 1 H42 ? bmse000598 5 8 1 ? ? 2.695 ? ? ? 1 1 1 H49 ? bmse000598 5 8 1 ? ? 2.695 ? ? ? 1 1 1 H50 ? bmse000598 5 8 2 ? ? 33.474 ? ? ? 1 1 1 C13 ? bmse000598 5 8 2 ? ? 33.474 ? ? ? 1 1 1 C14 ? bmse000598 5 8 2 ? ? 33.474 ? ? ? 1 1 1 C17 ? bmse000598 5 8 2 ? ? 33.474 ? ? ? 1 1 1 C21 ? bmse000598 5 9 1 ? ? 1.600 ? ? ? 1 1 1 H34 ? bmse000598 5 9 1 ? ? 1.600 ? ? ? 1 1 1 H35 ? bmse000598 5 9 1 ? ? 1.600 ? ? ? 1 1 1 H36 ? bmse000598 5 9 1 ? ? 1.600 ? ? ? 1 1 1 H37 ? bmse000598 5 9 1 ? ? 1.600 ? ? ? 1 1 1 H41 ? bmse000598 5 9 1 ? ? 1.600 ? ? ? 1 1 1 H42 ? bmse000598 5 9 1 ? ? 1.600 ? ? ? 1 1 1 H49 ? bmse000598 5 9 1 ? ? 1.600 ? ? ? 1 1 1 H50 ? bmse000598 5 9 2 ? ? 33.474 ? ? ? 1 1 1 C13 ? bmse000598 5 9 2 ? ? 33.474 ? ? ? 1 1 1 C14 ? bmse000598 5 9 2 ? ? 33.474 ? ? ? 1 1 1 C17 ? bmse000598 5 9 2 ? ? 33.474 ? ? ? 1 1 1 C21 ? bmse000598 5 10 1 ? ? 2.407 ? ? ? 1 1 1 H34 ? bmse000598 5 10 1 ? ? 2.407 ? ? ? 1 1 1 H35 ? bmse000598 5 10 1 ? ? 2.407 ? ? ? 1 1 1 H36 ? bmse000598 5 10 1 ? ? 2.407 ? ? ? 1 1 1 H37 ? bmse000598 5 10 1 ? ? 2.407 ? ? ? 1 1 1 H41 ? bmse000598 5 10 1 ? ? 2.407 ? ? ? 1 1 1 H42 ? bmse000598 5 10 1 ? ? 2.407 ? ? ? 1 1 1 H49 ? bmse000598 5 10 1 ? ? 2.407 ? ? ? 1 1 1 H50 ? bmse000598 5 10 2 ? ? 32.805 ? ? ? 1 1 1 C13 ? bmse000598 5 10 2 ? ? 32.805 ? ? ? 1 1 1 C14 ? bmse000598 5 10 2 ? ? 32.805 ? ? ? 1 1 1 C17 ? bmse000598 5 10 2 ? ? 32.805 ? ? ? 1 1 1 C21 ? bmse000598 5 11 1 ? ? 2.307 ? ? ? 1 1 1 H34 ? bmse000598 5 11 1 ? ? 2.307 ? ? ? 1 1 1 H35 ? bmse000598 5 11 1 ? ? 2.307 ? ? ? 1 1 1 H36 ? bmse000598 5 11 1 ? ? 2.307 ? ? ? 1 1 1 H37 ? bmse000598 5 11 1 ? ? 2.307 ? ? ? 1 1 1 H41 ? bmse000598 5 11 1 ? ? 2.307 ? ? ? 1 1 1 H42 ? bmse000598 5 11 1 ? ? 2.307 ? ? ? 1 1 1 H49 ? bmse000598 5 11 1 ? ? 2.307 ? ? ? 1 1 1 H50 ? bmse000598 5 11 2 ? ? 32.805 ? ? ? 1 1 1 C13 ? bmse000598 5 11 2 ? ? 32.805 ? ? ? 1 1 1 C14 ? bmse000598 5 11 2 ? ? 32.805 ? ? ? 1 1 1 C17 ? bmse000598 5 11 2 ? ? 32.805 ? ? ? 1 1 1 C21 ? bmse000598 5 12 1 ? ? 1.877 ? ? ? 1 1 1 H34 ? bmse000598 5 12 1 ? ? 1.877 ? ? ? 1 1 1 H35 ? bmse000598 5 12 1 ? ? 1.877 ? ? ? 1 1 1 H36 ? bmse000598 5 12 1 ? ? 1.877 ? ? ? 1 1 1 H37 ? bmse000598 5 12 1 ? ? 1.877 ? ? ? 1 1 1 H41 ? bmse000598 5 12 1 ? ? 1.877 ? ? ? 1 1 1 H42 ? bmse000598 5 12 1 ? ? 1.877 ? ? ? 1 1 1 H49 ? bmse000598 5 12 1 ? ? 1.877 ? ? ? 1 1 1 H50 ? bmse000598 5 12 2 ? ? 32.082 ? ? ? 1 1 1 C13 ? bmse000598 5 12 2 ? ? 32.082 ? ? ? 1 1 1 C14 ? bmse000598 5 12 2 ? ? 32.082 ? ? ? 1 1 1 C17 ? bmse000598 5 12 2 ? ? 32.082 ? ? ? 1 1 1 C21 ? bmse000598 5 13 1 ? ? 1.115 ? ? ? 1 1 1 H34 ? bmse000598 5 13 1 ? ? 1.115 ? ? ? 1 1 1 H35 ? bmse000598 5 13 1 ? ? 1.115 ? ? ? 1 1 1 H36 ? bmse000598 5 13 1 ? ? 1.115 ? ? ? 1 1 1 H37 ? bmse000598 5 13 1 ? ? 1.115 ? ? ? 1 1 1 H41 ? bmse000598 5 13 1 ? ? 1.115 ? ? ? 1 1 1 H42 ? bmse000598 5 13 1 ? ? 1.115 ? ? ? 1 1 1 H49 ? bmse000598 5 13 1 ? ? 1.115 ? ? ? 1 1 1 H50 ? bmse000598 5 13 2 ? ? 32.082 ? ? ? 1 1 1 C13 ? bmse000598 5 13 2 ? ? 32.082 ? ? ? 1 1 1 C14 ? bmse000598 5 13 2 ? ? 32.082 ? ? ? 1 1 1 C17 ? bmse000598 5 13 2 ? ? 32.082 ? ? ? 1 1 1 C21 ? bmse000598 5 14 1 ? ? 1.729 ? ? ? 1 1 1 H28 ? bmse000598 5 14 1 ? ? 1.729 ? ? ? 1 1 1 H29 ? bmse000598 5 14 2 ? ? 30.006 ? ? ? 1 1 1 C10 ? bmse000598 5 15 1 ? ? 1.426 ? ? ? 1 1 1 H28 ? bmse000598 5 15 1 ? ? 1.426 ? ? ? 1 1 1 H29 ? bmse000598 5 15 2 ? ? 30.006 ? ? ? 1 1 1 C10 ? bmse000598 5 16 1 ? ? 2.276 ? ? ? 1 1 1 H52 ? bmse000598 5 16 1 ? ? 2.276 ? ? ? 1 1 1 H53 ? bmse000598 5 16 1 ? ? 2.276 ? ? ? 1 1 1 H54 ? bmse000598 5 16 2 ? ? 27.903 ? ? ? 1 1 1 C24 ? bmse000598 5 17 1 ? ? 1.833 ? ? ? 1 1 1 H32 ? bmse000598 5 17 1 ? ? 1.833 ? ? ? 1 1 1 H33 ? bmse000598 5 17 2 ? ? 23.715 ? ? ? 1 1 1 C12 ? bmse000598 5 18 1 ? ? 1.368 ? ? ? 1 1 1 H32 ? bmse000598 5 18 1 ? ? 1.368 ? ? ? 1 1 1 H33 ? bmse000598 5 18 2 ? ? 23.715 ? ? ? 1 1 1 C12 ? bmse000598 5 19 1 ? ? 1.646 ? ? ? 1 1 1 H30 ? bmse000598 5 19 1 ? ? 1.646 ? ? ? 1 1 1 H31 ? bmse000598 5 19 2 ? ? 20.266 ? ? ? 1 1 1 C11 ? bmse000598 5 20 1 ? ? 1.406 ? ? ? 1 1 1 H30 ? bmse000598 5 20 1 ? ? 1.406 ? ? ? 1 1 1 H31 ? bmse000598 5 20 2 ? ? 20.266 ? ? ? 1 1 1 C11 ? bmse000598 5 21 1 ? ? 1.191 ? ? ? 1 1 1 H45 ? bmse000598 5 21 1 ? ? 1.191 ? ? ? 1 1 1 H46 ? bmse000598 5 21 1 ? ? 1.191 ? ? ? 1 1 1 H47 ? bmse000598 5 21 2 ? ? 17.462 ? ? ? 1 1 1 C19 ? bmse000598 5 22 1 ? ? 0.755 ? ? ? 1 1 1 H38 ? bmse000598 5 22 1 ? ? 0.755 ? ? ? 1 1 1 H39 ? bmse000598 5 22 1 ? ? 0.755 ? ? ? 1 1 1 H40 ? bmse000598 5 22 2 ? ? 15.384 ? ? ? 1 1 1 C15 ? bmse000598 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 bmse000598 _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 ? ? bmse000598 6 2 C 13 "Full C" ? 28901.7341040462 ? ? bmse000598 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 ? ? bmse000598 6 3 $software_3 ? ? bmse000598 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000598 6 2 ? ? bmse000598 6 3 ? ? bmse000598 6 4 ? ? bmse000598 6 5 ? ? bmse000598 6 6 ? ? bmse000598 6 7 ? ? bmse000598 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 5.734 ? ? bmse000598 6 1 2 199.940 ? ? bmse000598 6 2 1 1.197 ? ? bmse000598 6 2 2 171.709 ? ? bmse000598 6 3 1 0.758 ? ? bmse000598 6 3 2 89.914 ? ? bmse000598 6 4 1 1.197 ? ? bmse000598 6 4 2 53.623 ? ? bmse000598 6 5 1 1.197 ? ? bmse000598 6 5 2 39.074 ? ? bmse000598 6 6 1 0.758 ? ? bmse000598 6 6 2 30.281 ? ? bmse000598 6 7 1 1.197 ? ? bmse000598 6 7 2 35.877 ? ? bmse000598 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 ? ? 5.734 ? ? ? 1 1 1 H51 ? bmse000598 6 1 2 ? ? 199.940 ? ? ? 1 1 1 C23 ? bmse000598 6 2 1 ? ? 1.197 ? ? ? 1 1 1 H45 ? bmse000598 6 2 1 ? ? 1.197 ? ? ? 1 1 1 H46 ? bmse000598 6 2 1 ? ? 1.197 ? ? ? 1 1 1 H47 ? bmse000598 6 2 2 ? ? 171.709 ? ? ? 1 1 1 C16 ? bmse000598 6 3 1 ? ? 0.758 ? ? ? 1 1 1 H38 ? bmse000598 6 3 1 ? ? 0.758 ? ? ? 1 1 1 H39 ? bmse000598 6 3 1 ? ? 0.758 ? ? ? 1 1 1 H40 ? bmse000598 6 3 2 ? ? 89.914 ? ? ? 1 1 1 C8 ? bmse000598 6 4 1 ? ? 1.197 ? ? ? 1 1 1 H45 ? bmse000598 6 4 1 ? ? 1.197 ? ? ? 1 1 1 H46 ? bmse000598 6 4 1 ? ? 1.197 ? ? ? 1 1 1 H47 ? bmse000598 6 4 2 ? ? 53.623 ? ? ? 1 1 1 C7 ? bmse000598 6 5 1 ? ? 1.197 ? ? ? 1 1 1 H45 ? bmse000598 6 5 1 ? ? 1.197 ? ? ? 1 1 1 H46 ? bmse000598 6 5 1 ? ? 1.197 ? ? ? 1 1 1 H47 ? bmse000598 6 5 2 ? ? 39.074 ? ? ? 1 1 1 C9 ? bmse000598 6 6 1 ? ? 0.758 ? ? ? 1 1 1 H38 ? bmse000598 6 6 1 ? ? 0.758 ? ? ? 1 1 1 H39 ? bmse000598 6 6 1 ? ? 0.758 ? ? ? 1 1 1 H40 ? bmse000598 6 6 2 ? ? 30.281 ? ? ? 1 1 1 C10 ? bmse000598 6 7 1 ? ? 1.197 ? ? ? 1 1 1 H45 ? bmse000598 6 7 1 ? ? 1.197 ? ? ? 1 1 1 H46 ? bmse000598 6 7 1 ? ? 1.197 ? ? ? 1 1 1 H47 ? bmse000598 6 7 2 ? ? 35.877 ? ? ? 1 1 1 C18 ? bmse000598 6 stop_ save_