data_bmse000472 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000472 _Entry.Title 17-alpha-hydroxyprogesterone _Entry.Version_type original _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2008-04-18 _Entry.Original_release_date 2008-04-18 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _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 ? ? bmse000472 2 Mark Anderson E. ? bmse000472 3 John Markley L. ? bmse000472 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000472 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000472 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 21 bmse000472 "1H chemical shifts" 29 bmse000472 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-04-18 2008-04-18 original BMRB "Original spectra from MMC" bmse000472 2 2008-06-17 2008-06-17 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000472 3 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000472 4 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000472 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000472 6 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000472 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000472 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000472 _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. ? bmse000472 1 2 T. Barrett T. ? ? bmse000472 1 3 D. Benson D. A. ? bmse000472 1 4 S. Bryant S. H. ? bmse000472 1 5 K. Canese K. ? ? bmse000472 1 6 V. Chetvenin V. ? ? bmse000472 1 7 D. Church D. M. ? bmse000472 1 8 M. DiCuccio M. ? ? bmse000472 1 9 R. Edgar R. ? ? bmse000472 1 10 S. Federhen S. ? ? bmse000472 1 11 L. Geer L. Y. ? bmse000472 1 12 W. Helmberg W. ? ? bmse000472 1 13 Y. Kapustin Y. ? ? bmse000472 1 14 D. Kenton D. L. ? bmse000472 1 15 O. Khovayko O. ? ? bmse000472 1 16 D. Lipman D. J. ? bmse000472 1 17 T. Madden T. L. ? bmse000472 1 18 D. Maglott D. R. ? bmse000472 1 19 J. Ostell J. ? ? bmse000472 1 20 K. Pruitt K. D. ? bmse000472 1 21 G. Schuler G. D. ? bmse000472 1 22 L. Schriml L. M. ? bmse000472 1 23 E. Sequeira E. ? ? bmse000472 1 24 S. Sherry S. T. ? bmse000472 1 25 K. Sirotkin K. ? ? bmse000472 1 26 A. Souvorov A. ? ? bmse000472 1 27 G. Starchenko G. ? ? bmse000472 1 28 T. Suzek T. O. ? bmse000472 1 29 R. Tatusov R. ? ? bmse000472 1 30 T. Tatusova T. A. ? bmse000472 1 31 L. Bagner L. ? ? bmse000472 1 32 E. Yaschenko E. ? ? bmse000472 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000472 _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 "." "." "." bmse000472 1 stop_ save_ save_17-alpha-hydroxyprogesterone _Entity.Sf_category entity _Entity.Sf_framecode 17-alpha-hydroxyprogesterone _Entity.Entry_ID bmse000472 _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 bmse000472 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000472 _Chem_comp.ID 1 _Chem_comp.Name 17-alpha-hydroxyprogesterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000472 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/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 ? _Chem_comp.Aromatic ? _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 ? _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 ? _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 bmse000472 1 17alpha-Hydroxyprogesterone synonym bmse000472 1 delta(4)-Pregnene-17alpha-ol-3,20-dione synonym bmse000472 1 Hydroxyprogesterone synonym bmse000472 1 17-Hydroxyprogesterone synonym bmse000472 1 "Idrossiprogesterone [DCIT]" synonym bmse000472 1 17alpha-Hydroxy-progesterone synonym bmse000472 1 Delta4-Pregnen-17alpha-ol-3,20-dione synonym bmse000472 1 "Pregn-4-ene-3,20-dione, 17-hydroxy-" synonym bmse000472 1 Proluton synonym bmse000472 1 Gestageno synonym bmse000472 1 Prodix synonym bmse000472 1 "Gestageno gador" synonym bmse000472 1 17-hydroxypregn-4-ene-3,20-dione synonym bmse000472 1 Setaderm synonym bmse000472 1 4-Pregnen-17a-ol-3,20-dione synonym bmse000472 1 alpha-17Hydroxypregn-4-ene-3,20-dione synonym bmse000472 1 "pregn-4-ene-3,20-dione, 17-hydroxy-" synonym bmse000472 1 17-hydroxyprogesterone synonym bmse000472 1 17-Hydroxypregn-4-ene-3,20-dione synonym bmse000472 1 hydroxyprogesterone synonym bmse000472 1 "Hydroxyprogesteronum [INN-Latin]" synonym bmse000472 1 Oxiprogesteronum synonym bmse000472 1 4-Pregnen-17alpha-ol-3,20-dione synonym bmse000472 1 17ALPHA-HYDROXYPROGESTERONE synonym bmse000472 1 Prodox synonym bmse000472 1 17alpha-Hydroxy-4-pregnene-3,20-dione synonym bmse000472 1 "Hidroxiprogesterona [INN-Spanish]" synonym bmse000472 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 bmse000472 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 bmse000472 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 bmse000472 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 bmse000472 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 bmse000472 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 bmse000472 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 bmse000472 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 bmse000472 1 O2 O ? ? ? ? 9.0465 2.4920 bmse000472 1 O3 O ? ? ? ? 2.0000 -2.4462 bmse000472 1 C4 C ? ? ? ? 7.3931 0.6062 bmse000472 1 C5 C ? ? ? ? 7.3931 -0.3938 bmse000472 1 C6 C ? ? ? ? 6.5271 -0.8938 bmse000472 1 C7 C ? ? ? ? 5.6610 -0.3938 bmse000472 1 C8 C ? ? ? ? 8.3393 0.9109 bmse000472 1 C9 C ? ? ? ? 4.7510 -0.9007 bmse000472 1 C10 C ? ? ? ? 6.5271 1.1062 bmse000472 1 C11 C ? ? ? ? 5.6610 0.6062 bmse000472 1 C12 C ? ? ? ? 8.3393 -0.6986 bmse000472 1 C13 C ? ? ? ? 8.9229 0.1062 bmse000472 1 C14 C ? ? ? ? 6.5431 -1.9353 bmse000472 1 C15 C ? ? ? ? 7.3931 1.6062 bmse000472 1 C16 C ? ? ? ? 4.7430 -1.9423 bmse000472 1 C17 C ? ? ? ? 5.6451 -2.4631 bmse000472 1 C18 C ? ? ? ? 3.8242 -0.3366 bmse000472 1 C19 C ? ? ? ? 4.7587 0.0993 bmse000472 1 C20 C ? ? ? ? 9.1493 1.4973 bmse000472 1 C21 C ? ? ? ? 2.8763 -0.8645 bmse000472 1 C22 C ? ? ? ? 3.8076 -2.4920 bmse000472 1 C23 C ? ? ? ? 2.8679 -1.9495 bmse000472 1 C24 C ? ? ? ? 10.0622 1.0890 bmse000472 1 H25 H ? ? ? ? 7.4777 -1.1893 bmse000472 1 H26 H ? ? ? ? 7.2229 -1.2885 bmse000472 1 H27 H ? ? ? ? 6.3539 0.0062 bmse000472 1 H28 H ? ? ? ? 6.1285 1.5811 bmse000472 1 H29 H ? ? ? ? 6.9256 1.5811 bmse000472 1 H30 H ? ? ? ? 5.0505 0.4985 bmse000472 1 H31 H ? ? ? ? 5.4490 1.1888 bmse000472 1 H32 H ? ? ? ? 8.0883 -1.2655 bmse000472 1 H33 H ? ? ? ? 8.8767 -1.0078 bmse000472 1 H34 H ? ? ? ? 9.3838 -0.3086 bmse000472 1 H35 H ? ? ? ? 9.3838 0.5209 bmse000472 1 H36 H ? ? ? ? 7.1523 -1.8198 bmse000472 1 H37 H ? ? ? ? 6.7611 -2.5157 bmse000472 1 H38 H ? ? ? ? 6.7731 1.6062 bmse000472 1 H39 H ? ? ? ? 7.3931 2.2262 bmse000472 1 H40 H ? ? ? ? 8.0131 1.6062 bmse000472 1 H41 H ? ? ? ? 6.0460 -2.9360 bmse000472 1 H42 H ? ? ? ? 5.2478 -2.9391 bmse000472 1 H43 H ? ? ? ? 3.4343 0.1455 bmse000472 1 H44 H ? ? ? ? 4.2324 0.1301 bmse000472 1 H45 H ? ? ? ? 4.1388 0.1041 bmse000472 1 H46 H ? ? ? ? 4.7635 0.7193 bmse000472 1 H47 H ? ? ? ? 5.3787 0.0945 bmse000472 1 H48 H ? ? ? ? 8.4476 2.3225 bmse000472 1 H49 H ? ? ? ? 2.6718 -0.2792 bmse000472 1 H50 H ? ? ? ? 2.2647 -0.9659 bmse000472 1 H51 H ? ? ? ? 3.8100 -3.1120 bmse000472 1 H52 H ? ? ? ? 10.3153 1.6549 bmse000472 1 H53 H ? ? ? ? 10.6281 0.8358 bmse000472 1 H54 H ? ? ? ? 9.8090 0.5230 bmse000472 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000472 1 O2 O2 BMRB bmse000472 1 O3 O3 BMRB bmse000472 1 C4 C4 BMRB bmse000472 1 C5 C5 BMRB bmse000472 1 C6 C6 BMRB bmse000472 1 C7 C7 BMRB bmse000472 1 C8 C8 BMRB bmse000472 1 C9 C9 BMRB bmse000472 1 C10 C10 BMRB bmse000472 1 C11 C11 BMRB bmse000472 1 C12 C12 BMRB bmse000472 1 C13 C13 BMRB bmse000472 1 C14 C14 BMRB bmse000472 1 C15 C15 BMRB bmse000472 1 C16 C16 BMRB bmse000472 1 C17 C17 BMRB bmse000472 1 C18 C18 BMRB bmse000472 1 C19 C19 BMRB bmse000472 1 C20 C20 BMRB bmse000472 1 C21 C21 BMRB bmse000472 1 C22 C22 BMRB bmse000472 1 C23 C23 BMRB bmse000472 1 C24 C24 BMRB bmse000472 1 H25 H25 BMRB bmse000472 1 H26 H26 BMRB bmse000472 1 H27 H27 BMRB bmse000472 1 H28 H28 BMRB bmse000472 1 H29 H29 BMRB bmse000472 1 H30 H30 BMRB bmse000472 1 H31 H31 BMRB bmse000472 1 H32 H32 BMRB bmse000472 1 H33 H33 BMRB bmse000472 1 H34 H34 BMRB bmse000472 1 H35 H35 BMRB bmse000472 1 H36 H36 BMRB bmse000472 1 H37 H37 BMRB bmse000472 1 H38 H38 BMRB bmse000472 1 H39 H39 BMRB bmse000472 1 H40 H40 BMRB bmse000472 1 H41 H41 BMRB bmse000472 1 H42 H42 BMRB bmse000472 1 H43 H43 BMRB bmse000472 1 H44 H44 BMRB bmse000472 1 H45 H45 BMRB bmse000472 1 H46 H46 BMRB bmse000472 1 H47 H47 BMRB bmse000472 1 H48 H48 BMRB bmse000472 1 H49 H49 BMRB bmse000472 1 H50 H50 BMRB bmse000472 1 H51 H51 BMRB bmse000472 1 H52 H52 BMRB bmse000472 1 H53 H53 BMRB bmse000472 1 H54 H54 BMRB bmse000472 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 ? bmse000472 1 2 covalent SING O1 H48 ? bmse000472 1 3 covalent DOUB O2 C20 ? bmse000472 1 4 covalent DOUB O3 C23 ? bmse000472 1 5 covalent SING C4 C5 ? bmse000472 1 6 covalent SING C4 C8 ? bmse000472 1 7 covalent SING C4 C10 ? bmse000472 1 8 covalent SING C4 C15 ? bmse000472 1 9 covalent SING C5 C6 ? bmse000472 1 10 covalent SING C5 C12 ? bmse000472 1 11 covalent SING C5 H25 ? bmse000472 1 12 covalent SING C6 C7 ? bmse000472 1 13 covalent SING C6 C14 ? bmse000472 1 14 covalent SING C6 H26 ? bmse000472 1 15 covalent SING C7 C9 ? bmse000472 1 16 covalent SING C7 C11 ? bmse000472 1 17 covalent SING C7 H27 ? bmse000472 1 18 covalent SING C8 C13 ? bmse000472 1 19 covalent SING C8 C20 ? bmse000472 1 20 covalent SING C9 C16 ? bmse000472 1 21 covalent SING C9 C18 ? bmse000472 1 22 covalent SING C9 C19 ? bmse000472 1 23 covalent SING C10 C11 ? bmse000472 1 24 covalent SING C10 H28 ? bmse000472 1 25 covalent SING C10 H29 ? bmse000472 1 26 covalent SING C11 H30 ? bmse000472 1 27 covalent SING C11 H31 ? bmse000472 1 28 covalent SING C12 C13 ? bmse000472 1 29 covalent SING C12 H32 ? bmse000472 1 30 covalent SING C12 H33 ? bmse000472 1 31 covalent SING C13 H34 ? bmse000472 1 32 covalent SING C13 H35 ? bmse000472 1 33 covalent SING C14 C17 ? bmse000472 1 34 covalent SING C14 H36 ? bmse000472 1 35 covalent SING C14 H37 ? bmse000472 1 36 covalent SING C15 H38 ? bmse000472 1 37 covalent SING C15 H39 ? bmse000472 1 38 covalent SING C15 H40 ? bmse000472 1 39 covalent SING C16 C17 ? bmse000472 1 40 covalent DOUB C16 C22 ? bmse000472 1 41 covalent SING C17 H41 ? bmse000472 1 42 covalent SING C17 H42 ? bmse000472 1 43 covalent SING C18 C21 ? bmse000472 1 44 covalent SING C18 H43 ? bmse000472 1 45 covalent SING C18 H44 ? bmse000472 1 46 covalent SING C19 H45 ? bmse000472 1 47 covalent SING C19 H46 ? bmse000472 1 48 covalent SING C19 H47 ? bmse000472 1 49 covalent SING C20 C24 ? bmse000472 1 50 covalent SING C21 C23 ? bmse000472 1 51 covalent SING C21 H49 ? bmse000472 1 52 covalent SING C21 H50 ? bmse000472 1 53 covalent SING C22 C23 ? bmse000472 1 54 covalent SING C22 H51 ? bmse000472 1 55 covalent SING C24 H52 ? bmse000472 1 56 covalent SING C24 H53 ? bmse000472 1 57 covalent SING C24 H54 ? bmse000472 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 6238 cid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 841444 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 47870805 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 17405127 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 12159203 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 4403 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 8145720 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 149160 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 24278469 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 29225234 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no "CAS Registry" 68-96-2 "registry number" ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no Sigma-Aldrich H5752_SIGMA ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no ChEBI CHEBI:17252 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no ChemBank Lopac0_000565 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no "Emory University Molecular Libraries Screening Center" EU-0100565 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no HSDB 3343 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no ZINC ZINC03875457 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no ChemIDplus 000068962 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no ChemSpider 6002 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no BIND 746 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no EINECS 200-699-4 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no KEGG C01176 "compound ID" ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no "Beilstein Handbook Reference" 4-08-00-02189 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 yes MMCD cq_00806 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 yes MDL MFCD00003659 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 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 bmse000472 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000472 _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 bmse000472 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000472 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 bmse000472 _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 bmse000472 1 temperature 298 ? K bmse000472 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000472 _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" ? ? bmse000472 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000472 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000472 _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" ? ? bmse000472 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000472 2 Processing bmse000472 2 "Data analysis" bmse000472 2 "Peak picking" bmse000472 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000472 _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" ? ? bmse000472 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000472 3 "Peak picking" bmse000472 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000472 _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." ? ? bmse000472 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000472 4 "Peak picking" bmse000472 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000472 _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 bmse000472 _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 ? ? bmse000472 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 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 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 1 1H.png "Spectral image" spectra_png ? bmse000472 1 2 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000472 1 3 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 3 13C.png "Spectral image" spectra_png ? bmse000472 1 4 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 4 DEPT_90.png "Spectral image" spectra_png ? bmse000472 1 5 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000472 1 6 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000472 1 7 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 7 1H_13C_HMBC.png "Spectral image" spectra_png ? bmse000472 1 8 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 8 HH_COSY.png "Spectral image" spectra_png ? bmse000472 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 bmse000472 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000472 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000472 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 bmse000472 _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 bmse000472 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000472 1 3 "1D 13C" 1 $sample_1 bmse000472 1 4 "1D DEPT90" 1 $sample_1 bmse000472 1 5 "1D DEPT135" 1 $sample_1 bmse000472 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000472 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000472 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000472 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 ? ? bmse000472 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 50.77 ? ? 1 ? ? ? C4 ? bmse000472 1 2 1 1 1 C5 C 13 52.644 ? ? 1 ? ? ? C5 ? bmse000472 1 3 1 1 1 C6 C 13 38.142 ? ? 1 ? ? ? C6 ? bmse000472 1 4 1 1 1 C7 C 13 55.977 ? ? 1 ? ? ? C7 ? bmse000472 1 5 1 1 1 C8 C 13 92.498 ? ? 1 ? ? ? C8 ? bmse000472 1 6 1 1 1 C9 C 13 41.241 ? ? 1 ? ? ? C9 ? bmse000472 1 7 1 1 1 C10 C 13 32.745 ? ? 1 ? ? ? C10 ? bmse000472 1 8 1 1 1 C11 C 13 23.176 ? ? 1 ? ? ? C11 ? bmse000472 1 9 1 1 1 C12 C 13 38.363 ? ? 4 ? ? ? C12 ? bmse000472 1 10 1 1 1 C13 C 13 36.589 ? ? 4 ? ? ? C13 ? bmse000472 1 11 1 1 1 C14 C 13 36.148 ? ? 4 ? ? ? C14 ? bmse000472 1 12 1 1 1 C15 C 13 18.053 ? ? 1 ? ? ? C15 ? bmse000472 1 13 1 1 1 C16 C 13 173.807 ? ? 1 ? ? ? C16 ? bmse000472 1 14 1 1 1 C17 C 13 35.495 ? ? 4 ? ? ? C17 ? bmse000472 1 15 1 1 1 C18 C 13 34.671 ? ? 4 ? ? ? C18 ? bmse000472 1 16 1 1 1 C19 C 13 20.067 ? ? 1 ? ? ? C19 ? bmse000472 1 17 1 1 1 C20 C 13 214.296 ? ? 1 ? ? ? C20 ? bmse000472 1 18 1 1 1 C21 C 13 26.581 ? ? 4 ? ? ? C21 ? bmse000472 1 19 1 1 1 C22 C 13 126.582 ? ? 1 ? ? ? C22 ? bmse000472 1 20 1 1 1 C23 C 13 202.264 ? ? 1 ? ? ? C23 ? bmse000472 1 21 1 1 1 C24 C 13 30.519 ? ? 1 ? ? ? C24 ? bmse000472 1 22 1 1 1 H25 H 1 1.693 ? ? 4 ? ? ? H25 ? bmse000472 1 23 1 1 1 H26 H 1 2.276 ? ? ? ? ? ? H26 ? bmse000472 1 24 1 1 1 H27 H 1 0.983 ? ? 1 ? ? ? H27 ? bmse000472 1 25 1 1 1 H28 H 1 2.984 ? ? 4 ? ? ? H28 ? bmse000472 1 26 1 1 1 H29 H 1 2.692 ? ? 4 ? ? ? H29 ? bmse000472 1 27 1 1 1 H30 H 1 2.361 ? ? 4 ? ? ? H30 ? bmse000472 1 28 1 1 1 H31 H 1 2.031 ? ? 4 ? ? ? H31 ? bmse000472 1 29 1 1 1 H32 H 1 1.693 ? ? 4 ? ? ? H32 ? bmse000472 1 30 1 1 1 H33 H 1 1.389 ? ? 4 ? ? ? H33 ? bmse000472 1 31 1 1 1 H34 H 1 1.104 ? ? 4 ? ? ? H34 ? bmse000472 1 32 1 1 1 H35 H 1 2.984 ? ? 4 ? ? ? H35 ? bmse000472 1 33 1 1 1 H36 H 1 2.692 ? ? 4 ? ? ? H36 ? bmse000472 1 34 1 1 1 H37 H 1 2.361 ? ? 4 ? ? ? H37 ? bmse000472 1 35 1 1 1 H38 H 1 0.753 ? ? 1 ? ? ? H38 ? bmse000472 1 36 1 1 1 H39 H 1 0.753 ? ? 1 ? ? ? H39 ? bmse000472 1 37 1 1 1 H40 H 1 0.753 ? ? 1 ? ? ? H40 ? bmse000472 1 38 1 1 1 H41 H 1 2.031 ? ? 4 ? ? ? H41 ? bmse000472 1 39 1 1 1 H42 H 1 1.693 ? ? 4 ? ? ? H42 ? bmse000472 1 40 1 1 1 H43 H 1 1.389 ? ? 4 ? ? ? H43 ? bmse000472 1 41 1 1 1 H44 H 1 1.104 ? ? 4 ? ? ? H44 ? bmse000472 1 42 1 1 1 H45 H 1 1.191 ? ? 1 ? ? ? H45 ? bmse000472 1 43 1 1 1 H46 H 1 1.191 ? ? 1 ? ? ? H46 ? bmse000472 1 44 1 1 1 H47 H 1 1.191 ? ? 1 ? ? ? H47 ? bmse000472 1 45 1 1 1 H49 H 1 2.984 ? ? 4 ? ? ? H49 ? bmse000472 1 46 1 1 1 H50 H 1 2.692 ? ? 4 ? ? ? H50 ? bmse000472 1 47 1 1 1 H51 H 1 5.734 ? ? 1 ? ? ? H51 ? bmse000472 1 48 1 1 1 H52 H 1 2.276 ? ? 1 ? ? ? H52 ? bmse000472 1 49 1 1 1 H53 H 1 2.276 ? ? 1 ? ? ? H53 ? bmse000472 1 50 1 1 1 H54 H 1 2.276 ? ? 1 ? ? ? H54 ? bmse000472 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 9 bmse000472 1 1 10 bmse000472 1 1 11 bmse000472 1 1 14 bmse000472 1 1 15 bmse000472 1 1 18 bmse000472 1 2 23 bmse000472 1 3 25 bmse000472 1 3 26 bmse000472 1 3 27 bmse000472 1 3 28 bmse000472 1 3 29 bmse000472 1 3 30 bmse000472 1 3 31 bmse000472 1 3 32 bmse000472 1 3 33 bmse000472 1 3 34 bmse000472 1 3 38 bmse000472 1 3 39 bmse000472 1 3 40 bmse000472 1 3 41 bmse000472 1 3 45 bmse000472 1 3 46 bmse000472 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 bmse000472 _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" ? 4807.69230769231 ? ? bmse000472 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 ? ? bmse000472 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000472 1 2 ? ? bmse000472 1 3 ? ? bmse000472 1 4 ? ? bmse000472 1 5 ? ? bmse000472 1 6 ? ? bmse000472 1 7 ? ? bmse000472 1 8 ? ? bmse000472 1 9 ? ? bmse000472 1 10 ? ? bmse000472 1 11 ? ? bmse000472 1 12 ? ? bmse000472 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 bmse000472 1 2 1 ? integration bmse000472 1 3 1 ? integration bmse000472 1 4 3.5 ? integration bmse000472 1 5 3 ? integration bmse000472 1 6 1 ? integration bmse000472 1 7 8 ? integration bmse000472 1 8 3 ? integration bmse000472 1 9 3 ? integration bmse000472 1 10 1 ? integration bmse000472 1 11 1 ? integration bmse000472 1 12 3 ? integration bmse000472 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 5.734 ? s bmse000472 1 2 1 2.984 ? s bmse000472 1 3 1 2.692 ? m bmse000472 1 4 1 2.361 ? m bmse000472 1 5 1 2.276 ? s bmse000472 1 6 1 2.031 ? m bmse000472 1 7 1 1.693 ? m bmse000472 1 8 1 1.389 ? m bmse000472 1 9 1 1.191 ? s bmse000472 1 10 1 1.104 ? m bmse000472 1 11 1 0.983 ? m bmse000472 1 12 1 0.753 ? s bmse000472 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 ? ? 5.734 ? ? ? 1 1 1 H51 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H27 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H28 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H29 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H30 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H31 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H32 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H33 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H34 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H35 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H36 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H37 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H41 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H42 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H43 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H44 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H49 ? bmse000472 1 2 1 ? ? 2.984 ? ? ? 1 1 1 H50 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H27 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H28 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H29 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H30 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H31 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H32 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H33 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H34 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H35 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H36 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H37 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H41 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H42 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H43 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H44 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H49 ? bmse000472 1 3 1 ? ? 2.692 ? ? ? 1 1 1 H50 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H27 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H28 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H29 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H30 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H31 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H32 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H33 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H34 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H35 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H36 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H37 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H41 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H42 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H43 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H44 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H49 ? bmse000472 1 4 1 ? ? 2.361 ? ? ? 1 1 1 H50 ? bmse000472 1 5 1 ? ? 2.276 ? ? ? 1 1 1 H52 ? bmse000472 1 5 1 ? ? 2.276 ? ? ? 1 1 1 H53 ? bmse000472 1 5 1 ? ? 2.276 ? ? ? 1 1 1 H54 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H27 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H28 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H29 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H30 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H31 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H32 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H33 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H34 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H35 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H36 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H37 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H41 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H42 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H43 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H44 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H49 ? bmse000472 1 6 1 ? ? 2.031 ? ? ? 1 1 1 H50 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H27 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H28 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H29 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H30 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H31 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H32 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H33 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H34 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H35 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H36 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H37 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H41 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H42 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H43 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H44 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H49 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H50 ? bmse000472 1 7 1 ? ? 1.693 ? ? ? 1 1 1 H26 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H27 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H28 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H29 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H30 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H31 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H32 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H33 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H34 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H35 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H36 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H37 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H41 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H42 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H43 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H44 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H49 ? bmse000472 1 8 1 ? ? 1.389 ? ? ? 1 1 1 H50 ? bmse000472 1 9 1 ? ? 1.191 ? ? ? 1 1 1 H45 ? bmse000472 1 9 1 ? ? 1.191 ? ? ? 1 1 1 H46 ? bmse000472 1 9 1 ? ? 1.191 ? ? ? 1 1 1 H47 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H27 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H28 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H29 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H30 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H31 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H32 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H33 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H34 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H35 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H36 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H37 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H41 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H42 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H43 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H44 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H49 ? bmse000472 1 10 1 ? ? 1.104 ? ? ? 1 1 1 H50 ? bmse000472 1 11 1 ? ? 0.983 ? ? ? 1 1 1 H27 ? bmse000472 1 12 1 ? ? 0.753 ? ? ? 1 1 1 H38 ? bmse000472 1 12 1 ? ? 0.753 ? ? ? 1 1 1 H39 ? bmse000472 1 12 1 ? ? 0.753 ? ? ? 1 1 1 H40 ? bmse000472 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 ? ? bmse000472 1 2 ? ? bmse000472 1 3 ? ? bmse000472 1 4 ? ? bmse000472 1 5 ? ? bmse000472 1 6 ? ? bmse000472 1 7 ? ? bmse000472 1 8 ? ? bmse000472 1 9 ? ? bmse000472 1 10 ? ? bmse000472 1 11 ? ? bmse000472 1 12 ? ? bmse000472 1 13 ? ? bmse000472 1 14 ? ? bmse000472 1 15 ? ? bmse000472 1 16 ? ? bmse000472 1 17 ? ? bmse000472 1 18 ? ? bmse000472 1 19 ? ? bmse000472 1 20 ? ? bmse000472 1 21 ? ? bmse000472 1 22 ? ? bmse000472 1 23 ? ? bmse000472 1 24 ? ? bmse000472 1 25 ? ? bmse000472 1 26 ? ? bmse000472 1 27 ? ? bmse000472 1 28 ? ? bmse000472 1 29 ? ? bmse000472 1 30 ? ? bmse000472 1 31 ? ? bmse000472 1 32 ? ? bmse000472 1 33 ? ? bmse000472 1 34 ? ? bmse000472 1 35 ? ? bmse000472 1 36 ? ? bmse000472 1 37 ? ? bmse000472 1 38 ? ? bmse000472 1 39 ? ? bmse000472 1 40 ? ? bmse000472 1 41 ? ? bmse000472 1 42 ? ? bmse000472 1 43 ? ? bmse000472 1 44 ? ? bmse000472 1 45 ? ? bmse000472 1 46 ? ? bmse000472 1 47 ? ? bmse000472 1 48 ? ? bmse000472 1 49 ? ? bmse000472 1 50 ? ? bmse000472 1 51 ? ? bmse000472 1 52 ? ? bmse000472 1 53 ? ? bmse000472 1 54 ? ? bmse000472 1 55 ? ? bmse000472 1 56 ? ? bmse000472 1 57 ? ? bmse000472 1 58 ? ? bmse000472 1 59 ? ? bmse000472 1 60 ? ? bmse000472 1 61 ? ? bmse000472 1 62 ? ? bmse000472 1 63 ? ? bmse000472 1 64 ? ? bmse000472 1 65 ? ? bmse000472 1 66 ? ? bmse000472 1 67 ? ? bmse000472 1 68 ? ? bmse000472 1 69 ? ? bmse000472 1 70 ? ? bmse000472 1 71 ? ? bmse000472 1 72 ? ? bmse000472 1 73 ? ? bmse000472 1 74 ? ? bmse000472 1 75 ? ? bmse000472 1 76 ? ? bmse000472 1 77 ? ? bmse000472 1 78 ? ? bmse000472 1 79 ? ? bmse000472 1 80 ? ? bmse000472 1 81 ? ? bmse000472 1 82 ? ? bmse000472 1 83 ? ? bmse000472 1 84 ? ? bmse000472 1 85 ? ? bmse000472 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 17.557 ? Height bmse000472 1 2 26.718 ? Height bmse000472 1 3 3.677 ? Height bmse000472 1 4 3.906 ? Height bmse000472 1 5 4.762 ? Height bmse000472 1 6 7.599 ? Height bmse000472 1 7 4.876 ? Height bmse000472 1 8 4.404 ? Height bmse000472 1 9 4.132 ? Height bmse000472 1 10 2.302 ? Height bmse000472 1 11 2.832 ? Height bmse000472 1 12 7.086 ? Height bmse000472 1 13 9.931 ? Height bmse000472 1 14 9.053 ? Height bmse000472 1 15 9.625 ? Height bmse000472 1 16 8.101 ? Height bmse000472 1 17 9.514 ? Height bmse000472 1 18 7.200 ? Height bmse000472 1 19 3.312 ? Height bmse000472 1 20 4.106 ? Height bmse000472 1 21 8.531 ? Height bmse000472 1 22 7.245 ? Height bmse000472 1 23 101.661 ? Height bmse000472 1 24 3.565 ? Height bmse000472 1 25 4.144 ? Height bmse000472 1 26 5.616 ? Height bmse000472 1 27 4.793 ? Height bmse000472 1 28 5.850 ? Height bmse000472 1 29 6.919 ? Height bmse000472 1 30 4.978 ? Height bmse000472 1 31 5.159 ? Height bmse000472 1 32 4.580 ? Height bmse000472 1 33 4.284 ? Height bmse000472 1 34 6.708 ? Height bmse000472 1 35 7.604 ? Height bmse000472 1 36 12.107 ? Height bmse000472 1 37 5.388 ? Height bmse000472 1 38 4.576 ? Height bmse000472 1 39 6.067 ? Height bmse000472 1 40 3.624 ? Height bmse000472 1 41 3.388 ? Height bmse000472 1 42 5.937 ? Height bmse000472 1 43 4.180 ? Height bmse000472 1 44 11.019 ? Height bmse000472 1 45 11.001 ? Height bmse000472 1 46 14.555 ? Height bmse000472 1 47 8.791 ? Height bmse000472 1 48 12.536 ? Height bmse000472 1 49 4.153 ? Height bmse000472 1 50 4.684 ? Height bmse000472 1 51 5.044 ? Height bmse000472 1 52 5.726 ? Height bmse000472 1 53 6.893 ? Height bmse000472 1 54 9.275 ? Height bmse000472 1 55 10.172 ? Height bmse000472 1 56 9.755 ? Height bmse000472 1 57 11.280 ? Height bmse000472 1 58 12.986 ? Height bmse000472 1 59 6.953 ? Height bmse000472 1 60 5.954 ? Height bmse000472 1 61 5.102 ? Height bmse000472 1 62 6.228 ? Height bmse000472 1 63 9.790 ? Height bmse000472 1 64 7.528 ? Height bmse000472 1 65 18.054 ? Height bmse000472 1 66 7.852 ? Height bmse000472 1 67 6.440 ? Height bmse000472 1 68 7.029 ? Height bmse000472 1 69 7.428 ? Height bmse000472 1 70 6.264 ? Height bmse000472 1 71 5.283 ? Height bmse000472 1 72 2.398 ? Height bmse000472 1 73 1.964 ? Height bmse000472 1 74 89.935 ? Height bmse000472 1 75 2.941 ? Height bmse000472 1 76 2.902 ? Height bmse000472 1 77 5.158 ? Height bmse000472 1 78 5.044 ? Height bmse000472 1 79 4.751 ? Height bmse000472 1 80 4.769 ? Height bmse000472 1 81 3.760 ? Height bmse000472 1 82 4.066 ? Height bmse000472 1 83 6.213 ? Height bmse000472 1 84 6.376 ? Height bmse000472 1 85 87.681 ? Height bmse000472 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 ? bmse000472 1 2 1 2.984 ? bmse000472 1 3 1 2.721 ? bmse000472 1 4 1 2.716 ? bmse000472 1 5 1 2.698 ? bmse000472 1 6 1 2.692 ? bmse000472 1 7 1 2.686 ? bmse000472 1 8 1 2.668 ? bmse000472 1 9 1 2.663 ? bmse000472 1 10 1 2.457 ? bmse000472 1 11 1 2.448 ? bmse000472 1 12 1 2.425 ? bmse000472 1 13 1 2.413 ? bmse000472 1 14 1 2.396 ? bmse000472 1 15 1 2.385 ? bmse000472 1 16 1 2.369 ? bmse000472 1 17 1 2.360 ? bmse000472 1 18 1 2.352 ? bmse000472 1 19 1 2.334 ? bmse000472 1 20 1 2.327 ? bmse000472 1 21 1 2.303 ? bmse000472 1 22 1 2.297 ? bmse000472 1 23 1 2.276 ? bmse000472 1 24 1 2.234 ? bmse000472 1 25 1 2.054 ? bmse000472 1 26 1 2.047 ? bmse000472 1 27 1 2.038 ? bmse000472 1 28 1 2.027 ? bmse000472 1 29 1 2.021 ? bmse000472 1 30 1 2.011 ? bmse000472 1 31 1 1.887 ? bmse000472 1 32 1 1.882 ? bmse000472 1 33 1 1.873 ? bmse000472 1 34 1 1.865 ? bmse000472 1 35 1 1.861 ? bmse000472 1 36 1 1.851 ? bmse000472 1 37 1 1.842 ? bmse000472 1 38 1 1.831 ? bmse000472 1 39 1 1.826 ? bmse000472 1 40 1 1.807 ? bmse000472 1 41 1 1.802 ? bmse000472 1 42 1 1.771 ? bmse000472 1 43 1 1.764 ? bmse000472 1 44 1 1.747 ? bmse000472 1 45 1 1.743 ? bmse000472 1 46 1 1.735 ? bmse000472 1 47 1 1.726 ? bmse000472 1 48 1 1.712 ? bmse000472 1 49 1 1.686 ? bmse000472 1 50 1 1.675 ? bmse000472 1 51 1 1.665 ? bmse000472 1 52 1 1.657 ? bmse000472 1 53 1 1.644 ? bmse000472 1 54 1 1.636 ? bmse000472 1 55 1 1.627 ? bmse000472 1 56 1 1.621 ? bmse000472 1 57 1 1.615 ? bmse000472 1 58 1 1.597 ? bmse000472 1 59 1 1.585 ? bmse000472 1 60 1 1.578 ? bmse000472 1 61 1 1.566 ? bmse000472 1 62 1 1.456 ? bmse000472 1 63 1 1.448 ? bmse000472 1 64 1 1.444 ? bmse000472 1 65 1 1.425 ? bmse000472 1 66 1 1.404 ? bmse000472 1 67 1 1.395 ? bmse000472 1 68 1 1.382 ? bmse000472 1 69 1 1.370 ? bmse000472 1 70 1 1.359 ? bmse000472 1 71 1 1.346 ? bmse000472 1 72 1 1.335 ? bmse000472 1 73 1 1.323 ? bmse000472 1 74 1 1.191 ? bmse000472 1 75 1 1.154 ? bmse000472 1 76 1 1.145 ? bmse000472 1 77 1 1.128 ? bmse000472 1 78 1 1.121 ? bmse000472 1 79 1 1.103 ? bmse000472 1 80 1 1.096 ? bmse000472 1 81 1 1.009 ? bmse000472 1 82 1 1.000 ? bmse000472 1 83 1 0.985 ? bmse000472 1 84 1 0.978 ? bmse000472 1 85 1 0.753 ? bmse000472 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 bmse000472 _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 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" ? 22123.8938053097 ? ? bmse000472 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 ? ? bmse000472 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000472 1 2 ? ? bmse000472 1 3 ? ? bmse000472 1 4 ? ? bmse000472 1 5 ? ? bmse000472 1 6 ? ? bmse000472 1 7 ? ? bmse000472 1 8 ? ? bmse000472 1 9 ? ? bmse000472 1 10 ? ? bmse000472 1 11 ? ? bmse000472 1 12 ? ? bmse000472 1 13 ? ? bmse000472 1 14 ? ? bmse000472 1 15 ? ? bmse000472 1 16 ? ? bmse000472 1 17 ? ? bmse000472 1 18 ? ? bmse000472 1 19 ? ? bmse000472 1 20 ? ? bmse000472 1 21 ? ? bmse000472 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 1 214.296 ? s bmse000472 1 2 1 202.264 ? s bmse000472 1 3 1 173.807 ? s bmse000472 1 4 1 126.582 ? s bmse000472 1 5 1 92.498 ? s bmse000472 1 6 1 55.977 ? s bmse000472 1 7 1 52.644 ? s bmse000472 1 8 1 50.77 ? s bmse000472 1 9 1 41.241 ? s bmse000472 1 10 1 38.363 ? s bmse000472 1 11 1 38.142 ? s bmse000472 1 12 1 36.589 ? s bmse000472 1 13 1 36.148 ? s bmse000472 1 14 1 35.495 ? s bmse000472 1 15 1 34.671 ? s bmse000472 1 16 1 32.745 ? s bmse000472 1 17 1 30.519 ? s bmse000472 1 18 1 26.581 ? s bmse000472 1 19 1 23.176 ? s bmse000472 1 20 1 20.067 ? s bmse000472 1 21 1 18.053 ? s bmse000472 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 ? ? 214.296 ? ? ? 1 1 1 C20 ? bmse000472 1 2 1 ? ? 202.264 ? ? ? 1 1 1 C23 ? bmse000472 1 3 1 ? ? 173.807 ? ? ? 1 1 1 C16 ? bmse000472 1 4 1 ? ? 126.582 ? ? ? 1 1 1 C22 ? bmse000472 1 5 1 ? ? 92.498 ? ? ? 1 1 1 C8 ? bmse000472 1 6 1 ? ? 55.977 ? ? ? 1 1 1 C7 ? bmse000472 1 7 1 ? ? 52.644 ? ? ? 1 1 1 C5 ? bmse000472 1 8 1 ? ? 50.77 ? ? ? 1 1 1 C4 ? bmse000472 1 9 1 ? ? 41.241 ? ? ? 1 1 1 C9 ? bmse000472 1 10 1 ? ? 38.363 ? ? ? 1 1 1 C12 ? bmse000472 1 10 1 ? ? 38.363 ? ? ? 1 1 1 C13 ? bmse000472 1 10 1 ? ? 38.363 ? ? ? 1 1 1 C14 ? bmse000472 1 10 1 ? ? 38.363 ? ? ? 1 1 1 C17 ? bmse000472 1 10 1 ? ? 38.363 ? ? ? 1 1 1 C18 ? bmse000472 1 10 1 ? ? 38.363 ? ? ? 1 1 1 C21 ? bmse000472 1 11 1 ? ? 38.142 ? ? ? 1 1 1 C6 ? bmse000472 1 12 1 ? ? 36.589 ? ? ? 1 1 1 C12 ? bmse000472 1 12 1 ? ? 36.589 ? ? ? 1 1 1 C13 ? bmse000472 1 12 1 ? ? 36.589 ? ? ? 1 1 1 C14 ? bmse000472 1 12 1 ? ? 36.589 ? ? ? 1 1 1 C17 ? bmse000472 1 12 1 ? ? 36.589 ? ? ? 1 1 1 C18 ? bmse000472 1 12 1 ? ? 36.589 ? ? ? 1 1 1 C21 ? bmse000472 1 13 1 ? ? 36.148 ? ? ? 1 1 1 C12 ? bmse000472 1 13 1 ? ? 36.148 ? ? ? 1 1 1 C13 ? bmse000472 1 13 1 ? ? 36.148 ? ? ? 1 1 1 C14 ? bmse000472 1 13 1 ? ? 36.148 ? ? ? 1 1 1 C17 ? bmse000472 1 13 1 ? ? 36.148 ? ? ? 1 1 1 C18 ? bmse000472 1 13 1 ? ? 36.148 ? ? ? 1 1 1 C21 ? bmse000472 1 14 1 ? ? 35.495 ? ? ? 1 1 1 C12 ? bmse000472 1 14 1 ? ? 35.495 ? ? ? 1 1 1 C13 ? bmse000472 1 14 1 ? ? 35.495 ? ? ? 1 1 1 C14 ? bmse000472 1 14 1 ? ? 35.495 ? ? ? 1 1 1 C17 ? bmse000472 1 14 1 ? ? 35.495 ? ? ? 1 1 1 C18 ? bmse000472 1 14 1 ? ? 35.495 ? ? ? 1 1 1 C21 ? bmse000472 1 15 1 ? ? 34.671 ? ? ? 1 1 1 C12 ? bmse000472 1 15 1 ? ? 34.671 ? ? ? 1 1 1 C13 ? bmse000472 1 15 1 ? ? 34.671 ? ? ? 1 1 1 C14 ? bmse000472 1 15 1 ? ? 34.671 ? ? ? 1 1 1 C17 ? bmse000472 1 15 1 ? ? 34.671 ? ? ? 1 1 1 C18 ? bmse000472 1 15 1 ? ? 34.671 ? ? ? 1 1 1 C21 ? bmse000472 1 16 1 ? ? 32.745 ? ? ? 1 1 1 C10 ? bmse000472 1 17 1 ? ? 30.519 ? ? ? 1 1 1 C24 ? bmse000472 1 18 1 ? ? 26.581 ? ? ? 1 1 1 C12 ? bmse000472 1 18 1 ? ? 26.581 ? ? ? 1 1 1 C13 ? bmse000472 1 18 1 ? ? 26.581 ? ? ? 1 1 1 C14 ? bmse000472 1 18 1 ? ? 26.581 ? ? ? 1 1 1 C17 ? bmse000472 1 18 1 ? ? 26.581 ? ? ? 1 1 1 C18 ? bmse000472 1 18 1 ? ? 26.581 ? ? ? 1 1 1 C21 ? bmse000472 1 19 1 ? ? 23.176 ? ? ? 1 1 1 C11 ? bmse000472 1 20 1 ? ? 20.067 ? ? ? 1 1 1 C19 ? bmse000472 1 21 1 ? ? 18.053 ? ? ? 1 1 1 C15 ? bmse000472 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 ? ? bmse000472 1 2 ? ? bmse000472 1 3 ? ? bmse000472 1 4 ? ? bmse000472 1 5 ? ? bmse000472 1 6 ? ? bmse000472 1 7 ? ? bmse000472 1 8 ? ? bmse000472 1 9 ? ? bmse000472 1 10 ? ? bmse000472 1 11 ? ? bmse000472 1 12 ? ? bmse000472 1 13 ? ? bmse000472 1 14 ? ? bmse000472 1 15 ? ? bmse000472 1 16 ? ? bmse000472 1 17 ? ? bmse000472 1 18 ? ? bmse000472 1 19 ? ? bmse000472 1 20 ? ? bmse000472 1 21 ? ? bmse000472 1 22 ? ? bmse000472 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 30.097 ? Height bmse000472 1 2 43.439 ? Height bmse000472 1 3 44.793 ? Height bmse000472 1 4 97.743 ? Height bmse000472 1 5 53.169 ? Height bmse000472 1 6 66.822 ? Height bmse000472 1 7 57.882 ? Height bmse000472 1 8 55.356 ? Height bmse000472 1 9 56.510 ? Height bmse000472 1 10 52.335 ? Height bmse000472 1 11 61.238 ? Height bmse000472 1 12 58.923 ? Height bmse000472 1 13 64.154 ? Height bmse000472 1 14 74.212 ? Height bmse000472 1 15 54.264 ? Height bmse000472 1 16 67.053 ? Height bmse000472 1 17 38.006 ? Height bmse000472 1 18 54.937 ? Height bmse000472 1 19 63.918 ? Height bmse000472 1 20 67.654 ? Height bmse000472 1 21 51.345 ? Height bmse000472 1 22 43.941 ? Height bmse000472 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 1 214.304 ? bmse000472 1 2 1 202.273 ? bmse000472 1 3 1 173.819 ? bmse000472 1 4 1 126.604 ? bmse000472 1 5 1 92.517 ? bmse000472 1 6 1 55.998 ? bmse000472 1 7 1 52.665 ? bmse000472 1 8 1 50.796 ? bmse000472 1 9 1 41.265 ? bmse000472 1 10 1 38.388 ? bmse000472 1 11 1 38.164 ? bmse000472 1 12 1 36.612 ? bmse000472 1 13 1 36.174 ? bmse000472 1 14 1 35.519 ? bmse000472 1 15 1 34.698 ? bmse000472 1 16 1 32.769 ? bmse000472 1 17 1 30.535 ? bmse000472 1 18 1 26.604 ? bmse000472 1 19 1 23.205 ? bmse000472 1 20 1 20.089 ? bmse000472 1 21 1 18.082 ? bmse000472 1 22 1 18.069 ? bmse000472 1 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 bmse000472 _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 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" ? 22123.8938053097 ? ? bmse000472 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 ? ? bmse000472 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000472 2 2 ? ? bmse000472 2 3 ? ? bmse000472 2 4 ? ? bmse000472 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 1 126.59 ? s bmse000472 2 2 1 55.975 ? s bmse000472 2 3 1 52.644 ? s bmse000472 2 4 1 38.138 ? s bmse000472 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 ? ? 126.59 ? ? ? 1 1 1 C22 ? bmse000472 2 2 1 ? ? 55.975 ? ? ? 1 1 1 C7 ? bmse000472 2 3 1 ? ? 52.644 ? ? ? 1 1 1 C5 ? bmse000472 2 4 1 ? ? 38.138 ? ? ? 1 1 1 C6 ? bmse000472 2 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 bmse000472 _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 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" ? 22123.8938053097 ? ? bmse000472 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 ? ? bmse000472 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000472 3 2 ? ? bmse000472 3 3 ? ? bmse000472 3 4 ? ? bmse000472 3 5 ? ? bmse000472 3 6 ? ? bmse000472 3 7 ? ? bmse000472 3 8 ? ? bmse000472 3 9 ? ? bmse000472 3 10 ? ? bmse000472 3 11 ? ? bmse000472 3 12 ? ? bmse000472 3 13 ? ? bmse000472 3 14 ? ? bmse000472 3 15 ? ? bmse000472 3 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 ? direction bmse000472 3 2 1 ? direction bmse000472 3 3 1 ? direction bmse000472 3 4 -1 ? direction bmse000472 3 5 1 ? direction bmse000472 3 6 -1 ? direction bmse000472 3 7 -1 ? direction bmse000472 3 8 -1 ? direction bmse000472 3 9 -1 ? direction bmse000472 3 10 -1 ? direction bmse000472 3 11 1 ? direction bmse000472 3 12 -1 ? direction bmse000472 3 13 -1 ? direction bmse000472 3 14 1 ? direction bmse000472 3 15 1 ? direction bmse000472 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 1 126.59 ? s bmse000472 3 2 1 55.975 ? s bmse000472 3 3 1 52.644 ? s bmse000472 3 4 1 38.363 ? s bmse000472 3 5 1 38.138 ? s bmse000472 3 6 1 36.592 ? s bmse000472 3 7 1 36.149 ? s bmse000472 3 8 1 35.496 ? s bmse000472 3 9 1 34.673 ? s bmse000472 3 10 1 32.741 ? s bmse000472 3 11 1 30.52 ? s bmse000472 3 12 1 26.577 ? s bmse000472 3 13 1 23.176 ? s bmse000472 3 14 1 20.063 ? s bmse000472 3 15 1 18.053 ? s bmse000472 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 ? ? 126.59 ? ? ? 1 1 1 C22 ? bmse000472 3 2 1 ? ? 55.975 ? ? ? 1 1 1 C7 ? bmse000472 3 3 1 ? ? 52.644 ? ? ? 1 1 1 C5 ? bmse000472 3 4 1 ? ? 38.363 ? ? ? 1 1 1 C12 ? bmse000472 3 4 1 ? ? 38.363 ? ? ? 1 1 1 C13 ? bmse000472 3 4 1 ? ? 38.363 ? ? ? 1 1 1 C14 ? bmse000472 3 4 1 ? ? 38.363 ? ? ? 1 1 1 C17 ? bmse000472 3 4 1 ? ? 38.363 ? ? ? 1 1 1 C18 ? bmse000472 3 4 1 ? ? 38.363 ? ? ? 1 1 1 C21 ? bmse000472 3 5 1 ? ? 38.138 ? ? ? 1 1 1 C6 ? bmse000472 3 6 1 ? ? 36.592 ? ? ? 1 1 1 C12 ? bmse000472 3 6 1 ? ? 36.592 ? ? ? 1 1 1 C13 ? bmse000472 3 6 1 ? ? 36.592 ? ? ? 1 1 1 C14 ? bmse000472 3 6 1 ? ? 36.592 ? ? ? 1 1 1 C17 ? bmse000472 3 6 1 ? ? 36.592 ? ? ? 1 1 1 C18 ? bmse000472 3 6 1 ? ? 36.592 ? ? ? 1 1 1 C21 ? bmse000472 3 7 1 ? ? 36.149 ? ? ? 1 1 1 C12 ? bmse000472 3 7 1 ? ? 36.149 ? ? ? 1 1 1 C13 ? bmse000472 3 7 1 ? ? 36.149 ? ? ? 1 1 1 C14 ? bmse000472 3 7 1 ? ? 36.149 ? ? ? 1 1 1 C17 ? bmse000472 3 7 1 ? ? 36.149 ? ? ? 1 1 1 C18 ? bmse000472 3 7 1 ? ? 36.149 ? ? ? 1 1 1 C21 ? bmse000472 3 8 1 ? ? 35.496 ? ? ? 1 1 1 C12 ? bmse000472 3 8 1 ? ? 35.496 ? ? ? 1 1 1 C13 ? bmse000472 3 8 1 ? ? 35.496 ? ? ? 1 1 1 C14 ? bmse000472 3 8 1 ? ? 35.496 ? ? ? 1 1 1 C17 ? bmse000472 3 8 1 ? ? 35.496 ? ? ? 1 1 1 C18 ? bmse000472 3 8 1 ? ? 35.496 ? ? ? 1 1 1 C21 ? bmse000472 3 9 1 ? ? 34.673 ? ? ? 1 1 1 C12 ? bmse000472 3 9 1 ? ? 34.673 ? ? ? 1 1 1 C13 ? bmse000472 3 9 1 ? ? 34.673 ? ? ? 1 1 1 C14 ? bmse000472 3 9 1 ? ? 34.673 ? ? ? 1 1 1 C17 ? bmse000472 3 9 1 ? ? 34.673 ? ? ? 1 1 1 C18 ? bmse000472 3 9 1 ? ? 34.673 ? ? ? 1 1 1 C21 ? bmse000472 3 10 1 ? ? 32.741 ? ? ? 1 1 1 C10 ? bmse000472 3 11 1 ? ? 30.52 ? ? ? 1 1 1 C24 ? bmse000472 3 12 1 ? ? 26.577 ? ? ? 1 1 1 C12 ? bmse000472 3 12 1 ? ? 26.577 ? ? ? 1 1 1 C13 ? bmse000472 3 12 1 ? ? 26.577 ? ? ? 1 1 1 C14 ? bmse000472 3 12 1 ? ? 26.577 ? ? ? 1 1 1 C17 ? bmse000472 3 12 1 ? ? 26.577 ? ? ? 1 1 1 C18 ? bmse000472 3 12 1 ? ? 26.577 ? ? ? 1 1 1 C21 ? bmse000472 3 13 1 ? ? 23.176 ? ? ? 1 1 1 C11 ? bmse000472 3 14 1 ? ? 20.063 ? ? ? 1 1 1 C19 ? bmse000472 3 15 1 ? ? 18.053 ? ? ? 1 1 1 C15 ? bmse000472 3 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 bmse000472 _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 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" ? 4807.69230769231 ? ? bmse000472 4 2 C 13 "Full C" ? 22123.8938053097 ? ? bmse000472 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000472 4 3 $software_3 ? ? bmse000472 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000472 4 2 ? ? bmse000472 4 3 ? ? bmse000472 4 4 ? ? bmse000472 4 5 ? ? bmse000472 4 6 ? ? bmse000472 4 7 ? ? bmse000472 4 8 ? ? bmse000472 4 9 ? ? bmse000472 4 10 ? ? bmse000472 4 11 ? ? bmse000472 4 12 ? ? bmse000472 4 13 ? ? bmse000472 4 14 ? ? bmse000472 4 15 ? ? bmse000472 4 16 ? ? bmse000472 4 17 ? ? bmse000472 4 18 ? ? bmse000472 4 19 ? ? bmse000472 4 20 ? ? bmse000472 4 21 ? ? bmse000472 4 22 ? ? bmse000472 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.731 ? ? bmse000472 4 1 2 126.501 ? ? bmse000472 4 2 1 0.981 ? ? bmse000472 4 2 2 55.385 ? ? bmse000472 4 3 1 1.742 ? ? bmse000472 4 3 2 52.539 ? ? bmse000472 4 4 1 2.032 ? ? bmse000472 4 4 2 37.938 ? ? bmse000472 4 5 1 1.707 ? ? bmse000472 4 5 2 37.927 ? ? bmse000472 4 6 1 1.606 ? ? bmse000472 4 6 2 37.927 ? ? bmse000472 4 7 1 2.392 ? ? bmse000472 4 7 2 36.505 ? ? bmse000472 4 8 1 2.695 ? ? bmse000472 4 8 2 35.815 ? ? bmse000472 4 9 1 1.6 ? ? bmse000472 4 9 2 35.864 ? ? bmse000472 4 10 1 2.409 ? ? bmse000472 4 10 2 35.135 ? ? bmse000472 4 11 1 2.297 ? ? bmse000472 4 11 2 35.059 ? ? bmse000472 4 12 1 1.878 ? ? bmse000472 4 12 2 34.387 ? ? bmse000472 4 13 1 1.117 ? ? bmse000472 4 13 2 34.485 ? ? bmse000472 4 14 1 1.733 ? ? bmse000472 4 14 2 32.349 ? ? bmse000472 4 15 1 1.425 ? ? bmse000472 4 15 2 32.343 ? ? bmse000472 4 16 1 2.273 ? ? bmse000472 4 16 2 30.276 ? ? bmse000472 4 17 1 1.836 ? ? bmse000472 4 17 2 26.075 ? ? bmse000472 4 18 1 1.365 ? ? bmse000472 4 18 2 26.081 ? ? bmse000472 4 19 1 1.647 ? ? bmse000472 4 19 2 22.698 ? ? bmse000472 4 20 1 1.411 ? ? bmse000472 4 20 2 22.724 ? ? bmse000472 4 21 1 1.191 ? ? bmse000472 4 21 2 19.743 ? ? bmse000472 4 22 1 0.753 ? ? bmse000472 4 22 2 17.703 ? ? bmse000472 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 ? ? 5.731 ? ? ? 1 1 1 H51 ? bmse000472 4 1 2 ? ? 126.501 ? ? ? 1 1 1 C22 ? bmse000472 4 2 1 ? ? 0.981 ? ? ? 1 1 1 H27 ? bmse000472 4 2 2 ? ? 55.385 ? ? ? 1 1 1 C7 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H27 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H28 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H29 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H30 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H31 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H32 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H33 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H34 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H35 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H36 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H37 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H41 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H42 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H43 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H44 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H49 ? bmse000472 4 3 1 ? ? 1.742 ? ? ? 1 1 1 H50 ? bmse000472 4 3 2 ? ? 52.539 ? ? ? 1 1 1 C5 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H27 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H28 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H29 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H30 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H31 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H32 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H33 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H34 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H35 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H36 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H37 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H41 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H42 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H43 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H44 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H49 ? bmse000472 4 4 1 ? ? 2.032 ? ? ? 1 1 1 H50 ? bmse000472 4 4 2 ? ? 37.938 ? ? ? 1 1 1 C12 ? bmse000472 4 4 2 ? ? 37.938 ? ? ? 1 1 1 C13 ? bmse000472 4 4 2 ? ? 37.938 ? ? ? 1 1 1 C14 ? bmse000472 4 4 2 ? ? 37.938 ? ? ? 1 1 1 C17 ? bmse000472 4 4 2 ? ? 37.938 ? ? ? 1 1 1 C18 ? bmse000472 4 4 2 ? ? 37.938 ? ? ? 1 1 1 C21 ? bmse000472 4 4 2 ? ? 37.938 ? ? ? 1 1 1 C6 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H27 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H28 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H29 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H30 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H31 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H32 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H33 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H34 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H35 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H36 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H37 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H41 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H42 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H43 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H44 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H49 ? bmse000472 4 5 1 ? ? 1.707 ? ? ? 1 1 1 H50 ? bmse000472 4 5 2 ? ? 37.927 ? ? ? 1 1 1 C12 ? bmse000472 4 5 2 ? ? 37.927 ? ? ? 1 1 1 C13 ? bmse000472 4 5 2 ? ? 37.927 ? ? ? 1 1 1 C14 ? bmse000472 4 5 2 ? ? 37.927 ? ? ? 1 1 1 C17 ? bmse000472 4 5 2 ? ? 37.927 ? ? ? 1 1 1 C18 ? bmse000472 4 5 2 ? ? 37.927 ? ? ? 1 1 1 C21 ? bmse000472 4 5 2 ? ? 37.927 ? ? ? 1 1 1 C6 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H27 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H28 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H29 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H30 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H31 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H32 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H33 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H34 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H35 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H36 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H37 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H41 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H42 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H43 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H44 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H49 ? bmse000472 4 6 1 ? ? 1.606 ? ? ? 1 1 1 H50 ? bmse000472 4 6 2 ? ? 37.927 ? ? ? 1 1 1 C12 ? bmse000472 4 6 2 ? ? 37.927 ? ? ? 1 1 1 C13 ? bmse000472 4 6 2 ? ? 37.927 ? ? ? 1 1 1 C14 ? bmse000472 4 6 2 ? ? 37.927 ? ? ? 1 1 1 C17 ? bmse000472 4 6 2 ? ? 37.927 ? ? ? 1 1 1 C18 ? bmse000472 4 6 2 ? ? 37.927 ? ? ? 1 1 1 C21 ? bmse000472 4 6 2 ? ? 37.927 ? ? ? 1 1 1 C6 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H27 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H28 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H29 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H30 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H31 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H32 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H33 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H34 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H35 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H36 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H37 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H41 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H42 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H43 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H44 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H49 ? bmse000472 4 7 1 ? ? 2.392 ? ? ? 1 1 1 H50 ? bmse000472 4 7 2 ? ? 36.505 ? ? ? 1 1 1 C12 ? bmse000472 4 7 2 ? ? 36.505 ? ? ? 1 1 1 C13 ? bmse000472 4 7 2 ? ? 36.505 ? ? ? 1 1 1 C14 ? bmse000472 4 7 2 ? ? 36.505 ? ? ? 1 1 1 C17 ? bmse000472 4 7 2 ? ? 36.505 ? ? ? 1 1 1 C18 ? bmse000472 4 7 2 ? ? 36.505 ? ? ? 1 1 1 C21 ? bmse000472 4 7 2 ? ? 36.505 ? ? ? 1 1 1 C6 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H27 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H28 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H29 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H30 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H31 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H32 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H33 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H34 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H35 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H36 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H37 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H41 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H42 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H43 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H44 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H49 ? bmse000472 4 8 1 ? ? 2.695 ? ? ? 1 1 1 H50 ? bmse000472 4 8 2 ? ? 35.815 ? ? ? 1 1 1 C12 ? bmse000472 4 8 2 ? ? 35.815 ? ? ? 1 1 1 C13 ? bmse000472 4 8 2 ? ? 35.815 ? ? ? 1 1 1 C14 ? bmse000472 4 8 2 ? ? 35.815 ? ? ? 1 1 1 C17 ? bmse000472 4 8 2 ? ? 35.815 ? ? ? 1 1 1 C18 ? bmse000472 4 8 2 ? ? 35.815 ? ? ? 1 1 1 C21 ? bmse000472 4 8 2 ? ? 35.815 ? ? ? 1 1 1 C6 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H27 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H28 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H29 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H30 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H31 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H32 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H33 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H34 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H35 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H36 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H37 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H41 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H42 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H43 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H44 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H49 ? bmse000472 4 9 1 ? ? 1.6 ? ? ? 1 1 1 H50 ? bmse000472 4 9 2 ? ? 35.864 ? ? ? 1 1 1 C12 ? bmse000472 4 9 2 ? ? 35.864 ? ? ? 1 1 1 C13 ? bmse000472 4 9 2 ? ? 35.864 ? ? ? 1 1 1 C14 ? bmse000472 4 9 2 ? ? 35.864 ? ? ? 1 1 1 C17 ? bmse000472 4 9 2 ? ? 35.864 ? ? ? 1 1 1 C18 ? bmse000472 4 9 2 ? ? 35.864 ? ? ? 1 1 1 C21 ? bmse000472 4 9 2 ? ? 35.864 ? ? ? 1 1 1 C6 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H27 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H28 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H29 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H30 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H31 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H32 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H33 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H34 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H35 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H36 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H37 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H41 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H42 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H43 ? bmse000472 4 10 1 ? ? 2.409 ? ? ? 1 1 1 H44 ? bmse000472 4 1