data_bmse000924 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000924 _Entry.Title miconazole _Entry.Version_type update _Entry.Submission_date 2012-02-17 _Entry.Accession_date 2012-02-17 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000924 _Entry.BMRB_internal_directory_name miconazole loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000924 2 Mark Anderson E. bmse000924 3 John Markley L. bmse000924 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000924 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000924 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000924 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 150 bmse000924 '1H chemical shifts' 42 bmse000924 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-17 2012-02-17 original BMRB 'Original spectra from MMC' bmse000924 2 2012-03-26 2012-02-17 update BMRB 'removed existing spectral peaks' bmse000924 3 2012-03-26 2012-02-17 update BMRB 'Updating or adding transitions and assignments - again' bmse000924 4 2012-07-24 2012-02-17 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000924 5 2012-09-13 2012-02-17 update BMRB 'Added PubChem SID 144080925 to database loop' bmse000924 6 2012-09-18 2012-02-17 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000924 7 2012-10-17 2012-02-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000924 8 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000924 9 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000924 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000924 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000924 1 2 T. Barrett T. ? bmse000924 1 3 D. Benson D. A. bmse000924 1 4 S. Bryant S. H. bmse000924 1 5 K. Canese K. ? bmse000924 1 6 V. Chetvenin V. ? bmse000924 1 7 D. Church D. M. bmse000924 1 8 M. DiCuccio M. ? bmse000924 1 9 R. Edgar R. ? bmse000924 1 10 S. Federhen S. ? bmse000924 1 11 L. Geer L. Y. bmse000924 1 12 W. Helmberg W. ? bmse000924 1 13 Y. Kapustin Y. ? bmse000924 1 14 D. Kenton D. L. bmse000924 1 15 O. Khovayko O. ? bmse000924 1 16 D. Lipman D. J. bmse000924 1 17 T. Madden T. L. bmse000924 1 18 D. Maglott D. R. bmse000924 1 19 J. Ostell J. ? bmse000924 1 20 K. Pruitt K. D. bmse000924 1 21 G. Schuler G. D. bmse000924 1 22 L. Schriml L. M. bmse000924 1 23 E. Sequeira E. ? bmse000924 1 24 S. Sherry S. T. bmse000924 1 25 K. Sirotkin K. ? bmse000924 1 26 A. Souvorov A. ? bmse000924 1 27 G. Starchenko G. ? bmse000924 1 28 T. Suzek T. O. bmse000924 1 29 R. Tatusov R. ? bmse000924 1 30 T. Tatusova T. A. bmse000924 1 31 L. Bagner L. ? bmse000924 1 32 E. Yaschenko E. ? bmse000924 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000924 _Assembly.ID 1 _Assembly.Name Miconazole _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Miconazole 1 $Miconazole yes native no no bmse000924 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Miconazole _Entity.Sf_category entity _Entity.Sf_framecode Miconazole _Entity.Entry_ID bmse000924 _Entity.ID 1 _Entity.Name Miconazole _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 bmse000924 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000924 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Miconazole 'not applicable' bmse000924 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000924 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Miconazole 'chemical synthesis' bmse000924 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000924 _Chem_comp.ID 1 _Chem_comp.Name Miconazole _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000924 _Chem_comp.InChI_code InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H14 N2 O Cl4' _Chem_comp.Formula_weight 416.12856 _Chem_comp.Formula_mono_iso_wt_nat 413.9860239219 _Chem_comp.Formula_mono_iso_wt_13C 432.0464110023 _Chem_comp.Formula_mono_iso_wt_15N 415.9800937083 _Chem_comp.Formula_mono_iso_wt_13C_15N 434.0404807887 _Chem_comp.Image_file_name bmse000924.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000924.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Miconazole synonym bmse000924 1 Miconazolo synonym bmse000924 1 Miconazolum synonym bmse000924 1 Micozole synonym bmse000924 1 Monistat synonym bmse000924 1 Monistat-Derm synonym bmse000924 1 'Novo-Miconazole Vaginal Ovules' synonym bmse000924 1 D-2-Hydroxypropionaldehyde synonym bmse000924 1 'Monistat 3 Combination Pack' synonym bmse000924 1 'imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy) phenethyl)-' synonym bmse000924 1 '(+/-)-Miconazole nitrate salt' synonym bmse000924 1 Miconazole-7 synonym bmse000924 1 Daktarin synonym bmse000924 1 '1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole' synonym bmse000924 1 'Miconazole Nitrate' synonym bmse000924 1 1-[2-(2,4-dichlorophenyl)-2-{[(2,4-dichlorophenyl)methyl]oxy}ethyl]-1H-imidazole synonym bmse000924 1 miconazole synonym bmse000924 1 'Monistat 7 Vaginal Suppositories' synonym bmse000924 1 MCZ synonym bmse000924 1 'Monistat IV' synonym bmse000924 1 '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-' synonym bmse000924 1 Vusion synonym bmse000924 1 'Monistat 1 Combination Pack' synonym bmse000924 1 1-(2,4-Dichloro-beta-[(2,4-dichlorobenzyl)oxy]phenethyl)imidazole synonym bmse000924 1 Femizol-M synonym bmse000924 1 'Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)- (9CI)' synonym bmse000924 1 'M-zole 3 Combination Pack' synonym bmse000924 1 D-Lactaldehyde synonym bmse000924 1 'Miconazole 7' synonym bmse000924 1 'Imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)-' synonym bmse000924 1 Micatin synonym bmse000924 1 'Monistat 3' synonym bmse000924 1 '1H-imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-' synonym bmse000924 1 'Miconazole 7 Combination Pack' synonym bmse000924 1 'Monistat 5' synonym bmse000924 1 'Monazole 7' synonym bmse000924 1 Miconazol synonym bmse000924 1 'Daktarin IV' synonym bmse000924 1 Minostate synonym bmse000924 1 Zimycan synonym bmse000924 1 'imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)- (9CI)' synonym bmse000924 1 'Monistat 7' synonym bmse000924 1 'Miconazole 3' synonym bmse000924 1 (R)-Lactaldehyde synonym bmse000924 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 ; INCHI na na bmse000924 1 InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1 INCHI ALATIS 3.003 bmse000924 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 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole PUBCHEM_IUPAC_NAME bmse000924 1 1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazole PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000924 1 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole PUBCHEM_IUPAC_OPENEYE_NAME bmse000924 1 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole PUBCHEM_IUPAC_CAS_NAME bmse000924 1 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000924 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl bmse000924 1 isomeric C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl bmse000924 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID Cl22 Cl 4.5981 -0.7500 1 bmse000924 1 Cl20 Cl 6.3301 -3.7500 2 bmse000924 1 Cl21 Cl 5.4641 3.7500 3 bmse000924 1 Cl19 Cl 2.0000 3.7500 4 bmse000924 1 O25 O 5.4641 0.7500 5 bmse000924 1 N24 N 7.1962 1.7500 6 bmse000924 1 N23 N 6.6962 3.2888 7 bmse000924 1 C18 C 6.3301 0.2500 8 bmse000924 1 C9 C 7.1962 0.7500 9 bmse000924 1 C15 C 6.3301 -0.7500 10 bmse000924 1 C10 C 5.4641 1.7500 11 bmse000924 1 C17 C 5.4641 -1.2500 12 bmse000924 1 C4 C 7.1962 -1.2500 13 bmse000924 1 C12 C 4.5981 2.2500 14 bmse000924 1 C6 C 8.0052 2.3378 15 bmse000924 1 C11 C 6.3871 2.3378 16 bmse000924 1 C8 C 5.4641 -2.2500 17 bmse000924 1 C3 C 7.1962 -2.2500 18 bmse000924 1 C14 C 6.3301 -2.7500 19 bmse000924 1 C5 C 7.6962 3.2888 20 bmse000924 1 C16 C 4.5981 3.2500 21 bmse000924 1 C1 C 3.7320 1.7500 22 bmse000924 1 C7 C 3.7320 3.7500 23 bmse000924 1 C2 C 2.8660 2.2500 24 bmse000924 1 C13 C 2.8660 3.2500 25 bmse000924 1 H39 H 5.5940 -0.1750 26 bmse000924 1 H34 H 7.4082 0.1674 27 bmse000924 1 H35 H 7.8067 0.8577 28 bmse000924 1 H36 H 6.0747 1.6423 29 bmse000924 1 H37 H 5.6762 2.3326 30 bmse000924 1 H29 H 7.7331 -0.9400 31 bmse000924 1 H31 H 8.5948 2.1462 32 bmse000924 1 H38 H 5.7975 2.1462 33 bmse000924 1 H33 H 4.9272 -2.5600 34 bmse000924 1 H28 H 7.7331 -2.5600 35 bmse000924 1 H30 H 8.0606 3.7904 36 bmse000924 1 H26 H 3.7320 1.1300 37 bmse000924 1 H32 H 3.7320 4.3700 38 bmse000924 1 H27 H 2.3291 1.9400 39 bmse000924 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID Cl22 Cl1 BMRB bmse000924 1 Cl20 Cl2 BMRB bmse000924 1 Cl21 Cl3 BMRB bmse000924 1 Cl19 Cl4 BMRB bmse000924 1 O25 O5 BMRB bmse000924 1 N24 N6 BMRB bmse000924 1 N23 N7 BMRB bmse000924 1 C18 C8 BMRB bmse000924 1 C9 C9 BMRB bmse000924 1 C15 C10 BMRB bmse000924 1 C10 C11 BMRB bmse000924 1 C17 C12 BMRB bmse000924 1 C4 C13 BMRB bmse000924 1 C12 C14 BMRB bmse000924 1 C6 C15 BMRB bmse000924 1 C11 C16 BMRB bmse000924 1 C8 C17 BMRB bmse000924 1 C3 C18 BMRB bmse000924 1 C14 C19 BMRB bmse000924 1 C5 C20 BMRB bmse000924 1 C16 C21 BMRB bmse000924 1 C1 C22 BMRB bmse000924 1 C7 C23 BMRB bmse000924 1 C2 C24 BMRB bmse000924 1 C13 C25 BMRB bmse000924 1 H39 H26 BMRB bmse000924 1 H34 H27 BMRB bmse000924 1 H35 H28 BMRB bmse000924 1 H36 H29 BMRB bmse000924 1 H37 H30 BMRB bmse000924 1 H29 H31 BMRB bmse000924 1 H31 H32 BMRB bmse000924 1 H38 H33 BMRB bmse000924 1 H33 H34 BMRB bmse000924 1 H28 H35 BMRB bmse000924 1 H30 H36 BMRB bmse000924 1 H26 H37 BMRB bmse000924 1 H32 H38 BMRB bmse000924 1 H27 H39 BMRB bmse000924 1 Cl22 Cl22 ALATIS bmse000924 1 Cl20 Cl20 ALATIS bmse000924 1 Cl21 Cl21 ALATIS bmse000924 1 Cl19 Cl19 ALATIS bmse000924 1 O25 O25 ALATIS bmse000924 1 N24 N24 ALATIS bmse000924 1 N23 N23 ALATIS bmse000924 1 C18 C18 ALATIS bmse000924 1 C9 C9 ALATIS bmse000924 1 C15 C15 ALATIS bmse000924 1 C10 C10 ALATIS bmse000924 1 C17 C17 ALATIS bmse000924 1 C4 C4 ALATIS bmse000924 1 C12 C12 ALATIS bmse000924 1 C6 C6 ALATIS bmse000924 1 C11 C11 ALATIS bmse000924 1 C8 C8 ALATIS bmse000924 1 C3 C3 ALATIS bmse000924 1 C14 C14 ALATIS bmse000924 1 C5 C5 ALATIS bmse000924 1 C16 C16 ALATIS bmse000924 1 C1 C1 ALATIS bmse000924 1 C7 C7 ALATIS bmse000924 1 C2 C2 ALATIS bmse000924 1 C13 C13 ALATIS bmse000924 1 H39 H39 ALATIS bmse000924 1 H34 H34 ALATIS bmse000924 1 H35 H35 ALATIS bmse000924 1 H36 H36 ALATIS bmse000924 1 H37 H37 ALATIS bmse000924 1 H29 H29 ALATIS bmse000924 1 H31 H31 ALATIS bmse000924 1 H38 H38 ALATIS bmse000924 1 H33 H33 ALATIS bmse000924 1 H28 H28 ALATIS bmse000924 1 H30 H30 ALATIS bmse000924 1 H26 H26 ALATIS bmse000924 1 H32 H32 ALATIS bmse000924 1 H27 H27 ALATIS bmse000924 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING Cl22 C17 bmse000924 1 2 covalent SING Cl20 C14 bmse000924 1 3 covalent SING Cl21 C16 bmse000924 1 4 covalent SING Cl19 C13 bmse000924 1 5 covalent SING O25 C18 bmse000924 1 6 covalent SING O25 C10 bmse000924 1 7 covalent SING N24 C9 bmse000924 1 8 covalent SING N24 C6 bmse000924 1 9 covalent SING N24 C11 bmse000924 1 10 covalent DOUB N23 C11 bmse000924 1 11 covalent SING N23 C5 bmse000924 1 12 covalent SING C18 C9 bmse000924 1 13 covalent SING C18 C15 bmse000924 1 14 covalent SING C18 H39 bmse000924 1 15 covalent SING C9 H34 bmse000924 1 16 covalent SING C9 H35 bmse000924 1 17 covalent DOUB C15 C17 bmse000924 1 18 covalent SING C15 C4 bmse000924 1 19 covalent SING C10 C12 bmse000924 1 20 covalent SING C10 H36 bmse000924 1 21 covalent SING C10 H37 bmse000924 1 22 covalent SING C17 C8 bmse000924 1 23 covalent DOUB C4 C3 bmse000924 1 24 covalent SING C4 H29 bmse000924 1 25 covalent DOUB C12 C16 bmse000924 1 26 covalent SING C12 C1 bmse000924 1 27 covalent DOUB C6 C5 bmse000924 1 28 covalent SING C6 H31 bmse000924 1 29 covalent SING C11 H38 bmse000924 1 30 covalent DOUB C8 C14 bmse000924 1 31 covalent SING C8 H33 bmse000924 1 32 covalent SING C3 C14 bmse000924 1 33 covalent SING C3 H28 bmse000924 1 34 covalent SING C5 H30 bmse000924 1 35 covalent SING C16 C7 bmse000924 1 36 covalent DOUB C1 C2 bmse000924 1 37 covalent SING C1 H26 bmse000924 1 38 covalent DOUB C7 C13 bmse000924 1 39 covalent SING C7 H32 bmse000924 1 40 covalent SING C2 C13 bmse000924 1 41 covalent SING C2 H27 bmse000924 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 144080925 sid Miconazole 'matching entry' bmse000924 1 yes PubChem 4189 cid Miconazole 'matching entry' bmse000924 1 yes CAS 22832-87-7 ? Miconazole 'matching entry' bmse000924 1 yes PubChem 24896848 sid Miconazole 'matching entry' bmse000924 1 yes MMCD cq_04838 ? Miconazole 'matching entry' bmse000924 1 yes 'EC Number' 245-256-6 ? Miconazole 'matching entry' bmse000924 1 yes 'MDL number' MFCD00058161 ? Miconazole 'matching entry' bmse000924 1 no PubChem 56310764 sid Miconazole 'matching entry' bmse000924 1 no PubChem 853814 sid Miconazole 'matching entry' bmse000924 1 no PubChem 46506017 sid Miconazole 'matching entry' bmse000924 1 no PubChem 173645 sid Miconazole 'matching entry' bmse000924 1 no PubChem 4189 sid Miconazole 'matching entry' bmse000924 1 no 'CAS Registry' 75319-47-0 'registry number' Miconazole 'matching entry' bmse000924 1 no 'CAS Registry' 22916-47-8 'registry number' Miconazole 'matching entry' bmse000924 1 no Sigma-Aldrich M3512_SIGMA ? Miconazole 'matching entry' bmse000924 1 no 'EPA DSSTox' 43137 ? Miconazole 'matching entry' bmse000924 1 no BioCyc CPD-4501 ? Miconazole 'matching entry' bmse000924 1 no ChemIDplus 022916478 ? Miconazole 'matching entry' bmse000924 1 no DrugBank DB01110 ? Miconazole 'matching entry' bmse000924 1 no EINECS 245-324-5 ? Miconazole 'matching entry' bmse000924 1 no CCRIS 7924 ? Miconazole 'matching entry' bmse000924 1 no KEGG C00937 'compound ID' Miconazole 'matching entry' bmse000924 1 no 'Beilstein Handbook Reference' 5-23-04-00320 ? Miconazole 'matching entry' bmse000924 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 bmse000924 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000924 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Miconazole 'natural abundance' 1 $Miconazole Solute 51 mM sigma/aldrich '+/- Miconazole nitrate salt' bmse000924 1 2 DMSO ? ? ? Solvent 100 % ? ? bmse000924 1 3 TMS ? ? ? Reference 255 uM ? ? bmse000924 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000924 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000924 1 temperature 298 K bmse000924 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000924 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000924 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000924 1 Processing bmse000924 1 'Data analysis' bmse000924 1 'Peak picking' bmse000924 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000924 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000924 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000924 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000924 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000924 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000924 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000924 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000924 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000924 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000924 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000924 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000924 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000924 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000924 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000924 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000924 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000924 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000924 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000924 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000924 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000924 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000924 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000924 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000924 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000924 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000924 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000924 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000924 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000924 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000924 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000924 1 6 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000924 1 6 03.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000924 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000924 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000924 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000924 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000924 1 7 03.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000924 1 7 04.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000924 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000924 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000924 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000924 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000924 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000924 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000924 1 9 02.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000924 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000924 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000924 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000924 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000924 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000924 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000924 1 3 '1D 13C' 1 $sample_1 bmse000924 1 4 '1D DEPT90' 1 $sample_1 bmse000924 1 5 '1D DEPT135' 1 $sample_1 bmse000924 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000924 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000924 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000924 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000924 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000924 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C18 C 13 75.473 1 C8 ? bmse000924 1 2 1 1 1 C9 C 13 51.658 1 C9 ? bmse000924 1 3 1 1 1 C15 C 13 134.010 4 C10 ? bmse000924 1 4 1 1 1 C15 C 13 133.603 4 C10 ? bmse000924 1 5 1 1 1 C15 C 13 133.380 4 C10 ? bmse000924 1 6 1 1 1 C15 C 13 133.351 4 C10 ? bmse000924 1 7 1 1 1 C15 C 13 133.315 4 C10 ? bmse000924 1 8 1 1 1 C15 C 13 133.113 4 C10 ? bmse000924 1 9 1 1 1 C15 C 13 129.225 4 C10 ? bmse000924 1 10 1 1 1 C15 C 13 129.191 4 C10 ? bmse000924 1 11 1 1 1 C15 C 13 128.619 4 C10 ? bmse000924 1 12 1 1 1 C15 C 13 128.019 4 C10 ? bmse000924 1 13 1 1 1 C15 C 13 127.318 4 C10 ? bmse000924 1 14 1 1 1 C15 C 13 119.680 4 C10 ? bmse000924 1 15 1 1 1 C10 C 13 67.330 1 C11 ? bmse000924 1 16 1 1 1 C17 C 13 134.010 4 C12 ? bmse000924 1 17 1 1 1 C17 C 13 133.603 4 C12 ? bmse000924 1 18 1 1 1 C17 C 13 133.380 4 C12 ? bmse000924 1 19 1 1 1 C17 C 13 133.351 4 C12 ? bmse000924 1 20 1 1 1 C17 C 13 133.315 4 C12 ? bmse000924 1 21 1 1 1 C17 C 13 133.113 4 C12 ? bmse000924 1 22 1 1 1 C17 C 13 129.225 4 C12 ? bmse000924 1 23 1 1 1 C17 C 13 129.191 4 C12 ? bmse000924 1 24 1 1 1 C17 C 13 128.619 4 C12 ? bmse000924 1 25 1 1 1 C17 C 13 128.019 4 C12 ? bmse000924 1 26 1 1 1 C17 C 13 127.318 4 C12 ? bmse000924 1 27 1 1 1 C17 C 13 119.680 4 C12 ? bmse000924 1 28 1 1 1 C4 C 13 134.010 4 C13 ? bmse000924 1 29 1 1 1 C4 C 13 133.603 4 C13 ? bmse000924 1 30 1 1 1 C4 C 13 133.380 4 C13 ? bmse000924 1 31 1 1 1 C4 C 13 133.351 4 C13 ? bmse000924 1 32 1 1 1 C4 C 13 133.315 4 C13 ? bmse000924 1 33 1 1 1 C4 C 13 133.113 4 C13 ? bmse000924 1 34 1 1 1 C4 C 13 129.225 4 C13 ? bmse000924 1 35 1 1 1 C4 C 13 129.191 4 C13 ? bmse000924 1 36 1 1 1 C4 C 13 128.619 4 C13 ? bmse000924 1 37 1 1 1 C4 C 13 128.019 4 C13 ? bmse000924 1 38 1 1 1 C4 C 13 127.318 4 C13 ? bmse000924 1 39 1 1 1 C4 C 13 119.680 4 C13 ? bmse000924 1 40 1 1 1 C12 C 13 134.010 4 C14 ? bmse000924 1 41 1 1 1 C12 C 13 133.603 4 C14 ? bmse000924 1 42 1 1 1 C12 C 13 133.380 4 C14 ? bmse000924 1 43 1 1 1 C12 C 13 133.351 4 C14 ? bmse000924 1 44 1 1 1 C12 C 13 133.315 4 C14 ? bmse000924 1 45 1 1 1 C12 C 13 133.113 4 C14 ? bmse000924 1 46 1 1 1 C12 C 13 129.225 4 C14 ? bmse000924 1 47 1 1 1 C12 C 13 129.191 4 C14 ? bmse000924 1 48 1 1 1 C12 C 13 128.619 4 C14 ? bmse000924 1 49 1 1 1 C12 C 13 128.019 4 C14 ? bmse000924 1 50 1 1 1 C12 C 13 127.318 4 C14 ? bmse000924 1 51 1 1 1 C12 C 13 119.680 4 C14 ? bmse000924 1 52 1 1 1 C6 C 13 122.717 1 C15 ? bmse000924 1 53 1 1 1 C11 C 13 136.120 1 C16 ? bmse000924 1 54 1 1 1 C8 C 13 134.010 4 C17 ? bmse000924 1 55 1 1 1 C8 C 13 133.603 4 C17 ? bmse000924 1 56 1 1 1 C8 C 13 133.380 4 C17 ? bmse000924 1 57 1 1 1 C8 C 13 133.351 4 C17 ? bmse000924 1 58 1 1 1 C8 C 13 133.315 4 C17 ? bmse000924 1 59 1 1 1 C8 C 13 133.113 4 C17 ? bmse000924 1 60 1 1 1 C8 C 13 129.225 4 C17 ? bmse000924 1 61 1 1 1 C8 C 13 129.191 4 C17 ? bmse000924 1 62 1 1 1 C8 C 13 128.619 4 C17 ? bmse000924 1 63 1 1 1 C8 C 13 128.019 4 C17 ? bmse000924 1 64 1 1 1 C8 C 13 127.318 4 C17 ? bmse000924 1 65 1 1 1 C8 C 13 119.680 4 C17 ? bmse000924 1 66 1 1 1 C3 C 13 134.010 4 C18 ? bmse000924 1 67 1 1 1 C3 C 13 133.603 4 C18 ? bmse000924 1 68 1 1 1 C3 C 13 133.380 4 C18 ? bmse000924 1 69 1 1 1 C3 C 13 133.351 4 C18 ? bmse000924 1 70 1 1 1 C3 C 13 133.315 4 C18 ? bmse000924 1 71 1 1 1 C3 C 13 133.113 4 C18 ? bmse000924 1 72 1 1 1 C3 C 13 129.225 4 C18 ? bmse000924 1 73 1 1 1 C3 C 13 129.191 4 C18 ? bmse000924 1 74 1 1 1 C3 C 13 128.619 4 C18 ? bmse000924 1 75 1 1 1 C3 C 13 128.019 4 C18 ? bmse000924 1 76 1 1 1 C3 C 13 127.318 4 C18 ? bmse000924 1 77 1 1 1 C3 C 13 119.680 4 C18 ? bmse000924 1 78 1 1 1 C14 C 13 134.010 4 C19 ? bmse000924 1 79 1 1 1 C14 C 13 133.603 4 C19 ? bmse000924 1 80 1 1 1 C14 C 13 133.380 4 C19 ? bmse000924 1 81 1 1 1 C14 C 13 133.351 4 C19 ? bmse000924 1 82 1 1 1 C14 C 13 133.315 4 C19 ? bmse000924 1 83 1 1 1 C14 C 13 133.113 4 C19 ? bmse000924 1 84 1 1 1 C14 C 13 129.225 4 C19 ? bmse000924 1 85 1 1 1 C14 C 13 129.191 4 C19 ? bmse000924 1 86 1 1 1 C14 C 13 128.619 4 C19 ? bmse000924 1 87 1 1 1 C14 C 13 128.019 4 C19 ? bmse000924 1 88 1 1 1 C14 C 13 127.318 4 C19 ? bmse000924 1 89 1 1 1 C14 C 13 119.680 4 C19 ? bmse000924 1 90 1 1 1 C5 C 13 134.010 4 C20 ? bmse000924 1 91 1 1 1 C5 C 13 133.603 4 C20 ? bmse000924 1 92 1 1 1 C5 C 13 133.380 4 C20 ? bmse000924 1 93 1 1 1 C5 C 13 133.351 4 C20 ? bmse000924 1 94 1 1 1 C5 C 13 133.315 4 C20 ? bmse000924 1 95 1 1 1 C5 C 13 133.113 4 C20 ? bmse000924 1 96 1 1 1 C5 C 13 129.225 4 C20 ? bmse000924 1 97 1 1 1 C5 C 13 129.191 4 C20 ? bmse000924 1 98 1 1 1 C5 C 13 128.619 4 C20 ? bmse000924 1 99 1 1 1 C5 C 13 128.019 4 C20 ? bmse000924 1 100 1 1 1 C5 C 13 127.318 4 C20 ? bmse000924 1 101 1 1 1 C5 C 13 119.680 4 C20 ? bmse000924 1 102 1 1 1 C16 C 13 134.010 4 C21 ? bmse000924 1 103 1 1 1 C16 C 13 133.603 4 C21 ? bmse000924 1 104 1 1 1 C16 C 13 133.380 4 C21 ? bmse000924 1 105 1 1 1 C16 C 13 133.351 4 C21 ? bmse000924 1 106 1 1 1 C16 C 13 133.315 4 C21 ? bmse000924 1 107 1 1 1 C16 C 13 133.113 4 C21 ? bmse000924 1 108 1 1 1 C16 C 13 129.225 4 C21 ? bmse000924 1 109 1 1 1 C16 C 13 129.191 4 C21 ? bmse000924 1 110 1 1 1 C16 C 13 128.619 4 C21 ? bmse000924 1 111 1 1 1 C16 C 13 128.019 4 C21 ? bmse000924 1 112 1 1 1 C16 C 13 127.318 4 C21 ? bmse000924 1 113 1 1 1 C16 C 13 119.680 4 C21 ? bmse000924 1 114 1 1 1 C1 C 13 131.192 1 C22 ? bmse000924 1 115 1 1 1 C7 C 13 134.010 4 C23 ? bmse000924 1 116 1 1 1 C7 C 13 133.603 4 C23 ? bmse000924 1 117 1 1 1 C7 C 13 133.380 4 C23 ? bmse000924 1 118 1 1 1 C7 C 13 133.351 4 C23 ? bmse000924 1 119 1 1 1 C7 C 13 133.315 4 C23 ? bmse000924 1 120 1 1 1 C7 C 13 133.113 4 C23 ? bmse000924 1 121 1 1 1 C7 C 13 129.225 4 C23 ? bmse000924 1 122 1 1 1 C7 C 13 129.191 4 C23 ? bmse000924 1 123 1 1 1 C7 C 13 128.619 4 C23 ? bmse000924 1 124 1 1 1 C7 C 13 128.019 4 C23 ? bmse000924 1 125 1 1 1 C7 C 13 127.318 4 C23 ? bmse000924 1 126 1 1 1 C7 C 13 119.680 4 C23 ? bmse000924 1 127 1 1 1 C2 C 13 134.010 4 C24 ? bmse000924 1 128 1 1 1 C2 C 13 133.603 4 C24 ? bmse000924 1 129 1 1 1 C2 C 13 133.380 4 C24 ? bmse000924 1 130 1 1 1 C2 C 13 133.351 4 C24 ? bmse000924 1 131 1 1 1 C2 C 13 133.315 4 C24 ? bmse000924 1 132 1 1 1 C2 C 13 133.113 4 C24 ? bmse000924 1 133 1 1 1 C2 C 13 129.225 4 C24 ? bmse000924 1 134 1 1 1 C2 C 13 129.191 4 C24 ? bmse000924 1 135 1 1 1 C2 C 13 128.619 4 C24 ? bmse000924 1 136 1 1 1 C2 C 13 128.019 4 C24 ? bmse000924 1 137 1 1 1 C2 C 13 127.318 4 C24 ? bmse000924 1 138 1 1 1 C2 C 13 119.680 4 C24 ? bmse000924 1 139 1 1 1 C13 C 13 134.010 4 C25 ? bmse000924 1 140 1 1 1 C13 C 13 133.603 4 C25 ? bmse000924 1 141 1 1 1 C13 C 13 133.380 4 C25 ? bmse000924 1 142 1 1 1 C13 C 13 133.351 4 C25 ? bmse000924 1 143 1 1 1 C13 C 13 133.315 4 C25 ? bmse000924 1 144 1 1 1 C13 C 13 133.113 4 C25 ? bmse000924 1 145 1 1 1 C13 C 13 129.225 4 C25 ? bmse000924 1 146 1 1 1 C13 C 13 129.191 4 C25 ? bmse000924 1 147 1 1 1 C13 C 13 128.619 4 C25 ? bmse000924 1 148 1 1 1 C13 C 13 128.019 4 C25 ? bmse000924 1 149 1 1 1 C13 C 13 127.318 4 C25 ? bmse000924 1 150 1 1 1 C13 C 13 119.680 4 C25 ? bmse000924 1 151 1 1 1 H39 H 1 5.209 1 H26 ? bmse000924 1 152 1 1 1 H34 H 1 4.551 1 H27 ? bmse000924 1 153 1 1 1 H35 H 1 4.551 1 H28 ? bmse000924 1 154 1 1 1 H36 H 1 4.456 1 H29 32 bmse000924 1 155 1 1 1 H37 H 1 4.456 1 H30 33 bmse000924 1 156 1 1 1 H29 H 1 7.432 4 H31 ? bmse000924 1 157 1 1 1 H29 H 1 7.751 4 H31 ? bmse000924 1 158 1 1 1 H29 H 1 7.687 4 H31 ? bmse000924 1 159 1 1 1 H29 H 1 7.604 4 H31 ? bmse000924 1 160 1 1 1 H29 H 1 7.546 4 H31 ? bmse000924 1 161 1 1 1 H31 H 1 7.663 1 H32 ? bmse000924 1 162 1 1 1 H38 H 1 9.075 1 H33 ? bmse000924 1 163 1 1 1 H33 H 1 7.432 4 H34 ? bmse000924 1 164 1 1 1 H33 H 1 7.751 4 H34 ? bmse000924 1 165 1 1 1 H33 H 1 7.687 4 H34 ? bmse000924 1 166 1 1 1 H33 H 1 7.604 4 H34 ? bmse000924 1 167 1 1 1 H33 H 1 7.546 4 H34 ? bmse000924 1 168 1 1 1 H28 H 1 7.432 4 H35 ? bmse000924 1 169 1 1 1 H28 H 1 7.751 4 H35 ? bmse000924 1 170 1 1 1 H28 H 1 7.687 4 H35 ? bmse000924 1 171 1 1 1 H28 H 1 7.604 4 H35 ? bmse000924 1 172 1 1 1 H28 H 1 7.546 4 H35 ? bmse000924 1 173 1 1 1 H30 H 1 7.432 4 H36 ? bmse000924 1 174 1 1 1 H30 H 1 7.751 4 H36 ? bmse000924 1 175 1 1 1 H30 H 1 7.687 4 H36 ? bmse000924 1 176 1 1 1 H30 H 1 7.604 4 H36 ? bmse000924 1 177 1 1 1 H30 H 1 7.546 4 H36 ? bmse000924 1 178 1 1 1 H26 H 1 7.432 4 H37 ? bmse000924 1 179 1 1 1 H26 H 1 7.751 4 H37 ? bmse000924 1 180 1 1 1 H26 H 1 7.687 4 H37 ? bmse000924 1 181 1 1 1 H26 H 1 7.604 4 H37 ? bmse000924 1 182 1 1 1 H26 H 1 7.546 4 H37 ? bmse000924 1 183 1 1 1 H32 H 1 7.432 4 H38 ? bmse000924 1 184 1 1 1 H32 H 1 7.751 4 H38 ? bmse000924 1 185 1 1 1 H32 H 1 7.687 4 H38 ? bmse000924 1 186 1 1 1 H32 H 1 7.604 4 H38 ? bmse000924 1 187 1 1 1 H32 H 1 7.546 4 H38 ? bmse000924 1 188 1 1 1 H27 H 1 7.432 4 H39 ? bmse000924 1 189 1 1 1 H27 H 1 7.751 4 H39 ? bmse000924 1 190 1 1 1 H27 H 1 7.687 4 H39 ? bmse000924 1 191 1 1 1 H27 H 1 7.604 4 H39 ? bmse000924 1 192 1 1 1 H27 H 1 7.546 4 H39 ? bmse000924 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000924 1 1 16 bmse000924 1 1 28 bmse000924 1 1 40 bmse000924 1 1 54 bmse000924 1 1 66 bmse000924 1 1 78 bmse000924 1 1 90 bmse000924 1 1 102 bmse000924 1 1 115 bmse000924 1 1 127 bmse000924 1 1 139 bmse000924 1 2 4 bmse000924 1 2 17 bmse000924 1 2 29 bmse000924 1 2 41 bmse000924 1 2 55 bmse000924 1 2 67 bmse000924 1 2 79 bmse000924 1 2 91 bmse000924 1 2 103 bmse000924 1 2 116 bmse000924 1 2 128 bmse000924 1 2 140 bmse000924 1 3 5 bmse000924 1 3 18 bmse000924 1 3 30 bmse000924 1 3 42 bmse000924 1 3 56 bmse000924 1 3 68 bmse000924 1 3 80 bmse000924 1 3 92 bmse000924 1 3 104 bmse000924 1 3 117 bmse000924 1 3 129 bmse000924 1 3 141 bmse000924 1 4 6 bmse000924 1 4 19 bmse000924 1 4 31 bmse000924 1 4 43 bmse000924 1 4 57 bmse000924 1 4 69 bmse000924 1 4 81 bmse000924 1 4 93 bmse000924 1 4 105 bmse000924 1 4 118 bmse000924 1 4 130 bmse000924 1 4 142 bmse000924 1 5 7 bmse000924 1 5 20 bmse000924 1 5 32 bmse000924 1 5 44 bmse000924 1 5 58 bmse000924 1 5 70 bmse000924 1 5 82 bmse000924 1 5 94 bmse000924 1 5 106 bmse000924 1 5 119 bmse000924 1 5 131 bmse000924 1 5 143 bmse000924 1 6 8 bmse000924 1 6 21 bmse000924 1 6 33 bmse000924 1 6 45 bmse000924 1 6 59 bmse000924 1 6 71 bmse000924 1 6 83 bmse000924 1 6 95 bmse000924 1 6 107 bmse000924 1 6 120 bmse000924 1 6 132 bmse000924 1 6 144 bmse000924 1 7 9 bmse000924 1 7 22 bmse000924 1 7 34 bmse000924 1 7 46 bmse000924 1 7 60 bmse000924 1 7 72 bmse000924 1 7 84 bmse000924 1 7 96 bmse000924 1 7 108 bmse000924 1 7 121 bmse000924 1 7 133 bmse000924 1 7 145 bmse000924 1 8 10 bmse000924 1 8 23 bmse000924 1 8 35 bmse000924 1 8 47 bmse000924 1 8 61 bmse000924 1 8 73 bmse000924 1 8 85 bmse000924 1 8 97 bmse000924 1 8 109 bmse000924 1 8 122 bmse000924 1 8 134 bmse000924 1 8 146 bmse000924 1 9 11 bmse000924 1 9 24 bmse000924 1 9 36 bmse000924 1 9 48 bmse000924 1 9 62 bmse000924 1 9 74 bmse000924 1 9 86 bmse000924 1 9 98 bmse000924 1 9 110 bmse000924 1 9 123 bmse000924 1 9 135 bmse000924 1 9 147 bmse000924 1 10 12 bmse000924 1 10 25 bmse000924 1 10 37 bmse000924 1 10 49 bmse000924 1 10 63 bmse000924 1 10 75 bmse000924 1 10 87 bmse000924 1 10 99 bmse000924 1 10 111 bmse000924 1 10 124 bmse000924 1 10 136 bmse000924 1 10 148 bmse000924 1 11 13 bmse000924 1 11 26 bmse000924 1 11 38 bmse000924 1 11 50 bmse000924 1 11 64 bmse000924 1 11 76 bmse000924 1 11 88 bmse000924 1 11 100 bmse000924 1 11 112 bmse000924 1 11 125 bmse000924 1 11 137 bmse000924 1 11 149 bmse000924 1 12 14 bmse000924 1 12 27 bmse000924 1 12 39 bmse000924 1 12 51 bmse000924 1 12 65 bmse000924 1 12 77 bmse000924 1 12 89 bmse000924 1 12 101 bmse000924 1 12 113 bmse000924 1 12 126 bmse000924 1 12 138 bmse000924 1 12 150 bmse000924 1 13 156 bmse000924 1 13 163 bmse000924 1 13 168 bmse000924 1 13 173 bmse000924 1 13 178 bmse000924 1 13 183 bmse000924 1 13 188 bmse000924 1 14 157 bmse000924 1 14 164 bmse000924 1 14 169 bmse000924 1 14 174 bmse000924 1 14 179 bmse000924 1 14 184 bmse000924 1 14 189 bmse000924 1 15 158 bmse000924 1 15 165 bmse000924 1 15 170 bmse000924 1 15 175 bmse000924 1 15 180 bmse000924 1 15 185 bmse000924 1 15 190 bmse000924 1 16 159 bmse000924 1 16 166 bmse000924 1 16 171 bmse000924 1 16 176 bmse000924 1 16 181 bmse000924 1 16 186 bmse000924 1 16 191 bmse000924 1 17 160 bmse000924 1 17 167 bmse000924 1 17 172 bmse000924 1 17 177 bmse000924 1 17 182 bmse000924 1 17 187 bmse000924 1 17 192 bmse000924 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000924 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 8012.82051282051 bmse000924 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000924 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000924 1 2 bmse000924 1 3 bmse000924 1 4 bmse000924 1 5 bmse000924 1 6 bmse000924 1 7 bmse000924 1 8 bmse000924 1 9 bmse000924 1 10 bmse000924 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 0.5 integration bmse000924 1 2 0.6 ? integration bmse000924 1 3 1 0.5 integration bmse000924 1 4 1 0.5 integration bmse000924 1 5 0.6 ? integration bmse000924 1 6 1 0.5 integration bmse000924 1 7 3.5 ? integration bmse000924 1 8 1 0.5 integration bmse000924 1 9 1.5 ? integration bmse000924 1 10 2 0.5 integration bmse000924 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 9.075 bmse000924 1 2 1 7.751 bmse000924 1 3 1 7.687 bmse000924 1 4 1 7.663 bmse000924 1 5 1 7.604 bmse000924 1 6 1 7.546 bmse000924 1 7 1 7.432 bmse000924 1 8 1 5.209 bmse000924 1 9 1 4.551 bmse000924 1 10 1 4.456 bmse000924 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 9.075 1 1 1 1 H38 bmse000924 1 2 1 7.751 1 1 1 1 H29 bmse000924 1 2 1 7.751 1 1 1 1 H33 bmse000924 1 2 1 7.751 1 1 1 1 H28 bmse000924 1 2 1 7.751 1 1 1 1 H30 bmse000924 1 2 1 7.751 1 1 1 1 H26 bmse000924 1 2 1 7.751 1 1 1 1 H32 bmse000924 1 2 1 7.751 1 1 1 1 H27 bmse000924 1 3 1 7.687 1 1 1 1 H29 bmse000924 1 3 1 7.687 1 1 1 1 H33 bmse000924 1 3 1 7.687 1 1 1 1 H28 bmse000924 1 3 1 7.687 1 1 1 1 H30 bmse000924 1 3 1 7.687 1 1 1 1 H26 bmse000924 1 3 1 7.687 1 1 1 1 H32 bmse000924 1 3 1 7.687 1 1 1 1 H27 bmse000924 1 4 1 7.663 1 1 1 1 H31 bmse000924 1 5 1 7.604 1 1 1 1 H29 bmse000924 1 5 1 7.604 1 1 1 1 H33 bmse000924 1 5 1 7.604 1 1 1 1 H28 bmse000924 1 5 1 7.604 1 1 1 1 H30 bmse000924 1 5 1 7.604 1 1 1 1 H26 bmse000924 1 5 1 7.604 1 1 1 1 H32 bmse000924 1 5 1 7.604 1 1 1 1 H27 bmse000924 1 6 1 7.546 1 1 1 1 H29 bmse000924 1 6 1 7.546 1 1 1 1 H33 bmse000924 1 6 1 7.546 1 1 1 1 H28 bmse000924 1 6 1 7.546 1 1 1 1 H30 bmse000924 1 6 1 7.546 1 1 1 1 H26 bmse000924 1 6 1 7.546 1 1 1 1 H32 bmse000924 1 6 1 7.546 1 1 1 1 H27 bmse000924 1 7 1 7.432 1 1 1 1 H29 bmse000924 1 7 1 7.432 1 1 1 1 H33 bmse000924 1 7 1 7.432 1 1 1 1 H28 bmse000924 1 7 1 7.432 1 1 1 1 H30 bmse000924 1 7 1 7.432 1 1 1 1 H26 bmse000924 1 7 1 7.432 1 1 1 1 H32 bmse000924 1 7 1 7.432 1 1 1 1 H27 bmse000924 1 8 1 5.209 1 1 1 1 H39 bmse000924 1 9 1 4.551 1 1 1 1 H34 bmse000924 1 9 1 4.551 1 1 1 1 H35 bmse000924 1 10 1 4.456 1 1 1 1 H36 bmse000924 1 10 1 4.456 1 1 1 1 H37 bmse000924 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000924 1 2 bmse000924 1 3 bmse000924 1 4 bmse000924 1 5 bmse000924 1 6 bmse000924 1 7 bmse000924 1 8 bmse000924 1 9 bmse000924 1 10 bmse000924 1 11 bmse000924 1 12 bmse000924 1 13 bmse000924 1 14 bmse000924 1 15 bmse000924 1 16 bmse000924 1 17 bmse000924 1 18 bmse000924 1 19 bmse000924 1 20 bmse000924 1 21 bmse000924 1 22 bmse000924 1 23 bmse000924 1 24 bmse000924 1 25 bmse000924 1 26 bmse000924 1 27 bmse000924 1 28 bmse000924 1 29 bmse000924 1 30 bmse000924 1 31 bmse000924 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 7.21 Height bmse000924 1 2 4.39 Height bmse000924 1 3 4.57 Height bmse000924 1 4 3.63 Height bmse000924 1 5 6.35 Height bmse000924 1 6 4.57 Height bmse000924 1 7 4.82 Height bmse000924 1 8 6.61 Height bmse000924 1 9 3.62 Height bmse000924 1 10 3.66 Height bmse000924 1 11 3.48 Height bmse000924 1 12 2.72 Height bmse000924 1 13 2.60 Height bmse000924 1 14 3.69 Height bmse000924 1 15 3.60 Height bmse000924 1 16 15.00 Height bmse000924 1 17 7.26 Height bmse000924 1 18 5.66 Height bmse000924 1 19 2.31 Height bmse000924 1 20 2.46 Height bmse000924 1 21 2.77 Height bmse000924 1 22 2.31 Height bmse000924 1 23 0.76 Height bmse000924 1 24 0.84 Height bmse000924 1 25 2.07 Height bmse000924 1 26 1.78 Height bmse000924 1 27 2.05 Height bmse000924 1 28 1.99 Height bmse000924 1 29 1.06 Height bmse000924 1 30 1.03 Height bmse000924 1 31 13.34 Height bmse000924 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 9.0752 bmse000924 1 2 1 7.7535 bmse000924 1 3 1 7.7493 bmse000924 1 4 1 7.6902 bmse000924 1 5 1 7.6871 bmse000924 1 6 1 7.6842 bmse000924 1 7 1 7.6668 bmse000924 1 8 1 7.6638 bmse000924 1 9 1 7.6607 bmse000924 1 10 1 7.6050 bmse000924 1 11 1 7.6022 bmse000924 1 12 1 7.5570 bmse000924 1 13 1 7.5529 bmse000924 1 14 1 7.5402 bmse000924 1 15 1 7.5361 bmse000924 1 16 1 7.4376 bmse000924 1 17 1 7.4315 bmse000924 1 18 1 7.4218 bmse000924 1 19 1 5.2222 bmse000924 1 20 1 5.2152 bmse000924 1 21 1 5.2068 bmse000924 1 22 1 5.1996 bmse000924 1 23 1 4.5987 bmse000924 1 24 1 4.5914 bmse000924 1 25 1 4.5700 bmse000924 1 26 1 4.5629 bmse000924 1 27 1 4.5379 bmse000924 1 28 1 4.5223 bmse000924 1 29 1 4.5093 bmse000924 1 30 1 4.4937 bmse000924 1 31 1 4.4563 bmse000924 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 bmse000924 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000924 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000924 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000924 2 2 bmse000924 2 3 bmse000924 2 4 bmse000924 2 5 bmse000924 2 6 bmse000924 2 7 bmse000924 2 8 bmse000924 2 9 bmse000924 2 10 bmse000924 2 11 bmse000924 2 12 bmse000924 2 13 bmse000924 2 14 bmse000924 2 15 bmse000924 2 16 bmse000924 2 17 bmse000924 2 18 bmse000924 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 136.120 bmse000924 2 2 1 134.010 bmse000924 2 3 1 133.603 bmse000924 2 4 1 133.380 bmse000924 2 5 1 133.351 bmse000924 2 6 1 133.315 bmse000924 2 7 1 133.113 bmse000924 2 8 1 131.192 bmse000924 2 9 1 129.225 bmse000924 2 10 1 129.191 bmse000924 2 11 1 128.619 bmse000924 2 12 1 128.019 bmse000924 2 13 1 127.318 bmse000924 2 14 1 122.717 bmse000924 2 15 1 119.680 bmse000924 2 16 1 75.473 bmse000924 2 17 1 67.330 bmse000924 2 18 1 51.658 bmse000924 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 136.120 1 1 1 1 C11 bmse000924 2 2 1 134.010 1 1 1 1 C15 bmse000924 2 2 1 134.010 1 1 1 1 C17 bmse000924 2 2 1 134.010 1 1 1 1 C12 bmse000924 2 2 1 134.010 1 1 1 1 C14 bmse000924 2 2 1 134.010 1 1 1 1 C16 bmse000924 2 2 1 134.010 1 1 1 1 C13 bmse000924 2 3 1 133.603 1 1 1 1 C15 bmse000924 2 3 1 133.603 1 1 1 1 C17 bmse000924 2 3 1 133.603 1 1 1 1 C12 bmse000924 2 3 1 133.603 1 1 1 1 C14 bmse000924 2 3 1 133.603 1 1 1 1 C16 bmse000924 2 3 1 133.603 1 1 1 1 C13 bmse000924 2 4 1 133.380 1 1 1 1 C15 bmse000924 2 4 1 133.380 1 1 1 1 C17 bmse000924 2 4 1 133.380 1 1 1 1 C12 bmse000924 2 4 1 133.380 1 1 1 1 C14 bmse000924 2 4 1 133.380 1 1 1 1 C16 bmse000924 2 4 1 133.380 1 1 1 1 C13 bmse000924 2 5 1 133.351 1 1 1 1 C15 bmse000924 2 5 1 133.351 1 1 1 1 C17 bmse000924 2 5 1 133.351 1 1 1 1 C12 bmse000924 2 5 1 133.351 1 1 1 1 C14 bmse000924 2 5 1 133.351 1 1 1 1 C16 bmse000924 2 5 1 133.351 1 1 1 1 C13 bmse000924 2 6 1 133.315 1 1 1 1 C15 bmse000924 2 6 1 133.315 1 1 1 1 C17 bmse000924 2 6 1 133.315 1 1 1 1 C12 bmse000924 2 6 1 133.315 1 1 1 1 C14 bmse000924 2 6 1 133.315 1 1 1 1 C16 bmse000924 2 6 1 133.315 1 1 1 1 C13 bmse000924 2 7 1 133.113 1 1 1 1 C15 bmse000924 2 7 1 133.113 1 1 1 1 C17 bmse000924 2 7 1 133.113 1 1 1 1 C12 bmse000924 2 7 1 133.113 1 1 1 1 C14 bmse000924 2 7 1 133.113 1 1 1 1 C16 bmse000924 2 7 1 133.113 1 1 1 1 C13 bmse000924 2 8 1 131.192 1 1 1 1 C1 bmse000924 2 9 1 129.225 1 1 1 1 C4 bmse000924 2 9 1 129.225 1 1 1 1 C8 bmse000924 2 9 1 129.225 1 1 1 1 C3 bmse000924 2 9 1 129.225 1 1 1 1 C5 bmse000924 2 9 1 129.225 1 1 1 1 C7 bmse000924 2 9 1 129.225 1 1 1 1 C2 bmse000924 2 10 1 129.191 1 1 1 1 C4 bmse000924 2 10 1 129.191 1 1 1 1 C8 bmse000924 2 10 1 129.191 1 1 1 1 C3 bmse000924 2 10 1 129.191 1 1 1 1 C5 bmse000924 2 10 1 129.191 1 1 1 1 C7 bmse000924 2 10 1 129.191 1 1 1 1 C2 bmse000924 2 11 1 128.619 1 1 1 1 C4 bmse000924 2 11 1 128.619 1 1 1 1 C8 bmse000924 2 11 1 128.619 1 1 1 1 C3 bmse000924 2 11 1 128.619 1 1 1 1 C5 bmse000924 2 11 1 128.619 1 1 1 1 C7 bmse000924 2 11 1 128.619 1 1 1 1 C2 bmse000924 2 12 1 128.019 1 1 1 1 C4 bmse000924 2 12 1 128.019 1 1 1 1 C8 bmse000924 2 12 1 128.019 1 1 1 1 C3 bmse000924 2 12 1 128.019 1 1 1 1 C5 bmse000924 2 12 1 128.019 1 1 1 1 C7 bmse000924 2 12 1 128.019 1 1 1 1 C2 bmse000924 2 13 1 127.318 1 1 1 1 C4 bmse000924 2 13 1 127.318 1 1 1 1 C8 bmse000924 2 13 1 127.318 1 1 1 1 C3 bmse000924 2 13 1 127.318 1 1 1 1 C5 bmse000924 2 13 1 127.318 1 1 1 1 C7 bmse000924 2 13 1 127.318 1 1 1 1 C2 bmse000924 2 14 1 122.717 1 1 1 1 C6 bmse000924 2 15 1 119.680 1 1 1 1 C4 bmse000924 2 15 1 119.680 1 1 1 1 C8 bmse000924 2 15 1 119.680 1 1 1 1 C3 bmse000924 2 15 1 119.680 1 1 1 1 C5 bmse000924 2 15 1 119.680 1 1 1 1 C7 bmse000924 2 15 1 119.680 1 1 1 1 C2 bmse000924 2 16 1 75.473 1 1 1 1 C18 bmse000924 2 17 1 67.330 1 1 1 1 C10 bmse000924 2 18 1 51.658 1 1 1 1 C9 bmse000924 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000924 2 2 bmse000924 2 3 bmse000924 2 4 bmse000924 2 5 bmse000924 2 6 bmse000924 2 7 bmse000924 2 8 bmse000924 2 9 bmse000924 2 10 bmse000924 2 11 bmse000924 2 12 bmse000924 2 13 bmse000924 2 14 bmse000924 2 15 bmse000924 2 16 bmse000924 2 17 bmse000924 2 18 bmse000924 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.87 Height bmse000924 2 2 0.66 Height bmse000924 2 3 0.78 Height bmse000924 2 4 0.83 Height bmse000924 2 5 0.78 Height bmse000924 2 6 0.74 Height bmse000924 2 7 0.70 Height bmse000924 2 8 1.12 Height bmse000924 2 9 0.82 Height bmse000924 2 10 0.91 Height bmse000924 2 11 1.15 Height bmse000924 2 12 0.87 Height bmse000924 2 13 1.11 Height bmse000924 2 14 0.90 Height bmse000924 2 15 0.90 Height bmse000924 2 16 0.91 Height bmse000924 2 17 0.90 Height bmse000924 2 18 0.68 Height bmse000924 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 136.1210 bmse000924 2 2 1 134.0110 bmse000924 2 3 1 133.6040 bmse000924 2 4 1 133.3810 bmse000924 2 5 1 133.3524 bmse000924 2 6 1 133.3164 bmse000924 2 7 1 133.1143 bmse000924 2 8 1 131.1929 bmse000924 2 9 1 129.2262 bmse000924 2 10 1 129.1917 bmse000924 2 11 1 128.6205 bmse000924 2 12 1 128.0196 bmse000924 2 13 1 127.3194 bmse000924 2 14 1 122.7183 bmse000924 2 15 1 119.6809 bmse000924 2 16 1 75.4740 bmse000924 2 17 1 67.3306 bmse000924 2 18 1 51.6591 bmse000924 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 bmse000924 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000924 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000924 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000924 3 2 bmse000924 3 3 bmse000924 3 4 bmse000924 3 5 bmse000924 3 6 bmse000924 3 7 bmse000924 3 8 bmse000924 3 9 bmse000924 3 10 bmse000924 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 136.121 bmse000924 3 2 1 131.194 bmse000924 3 3 1 129.226 bmse000924 3 4 1 129.193 bmse000924 3 5 1 128.622 bmse000924 3 6 1 128.020 bmse000924 3 7 1 127.320 bmse000924 3 8 1 122.719 bmse000924 3 9 1 119.681 bmse000924 3 10 1 75.473 bmse000924 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 136.121 1 1 1 1 C11 bmse000924 3 2 1 131.194 1 1 1 1 C1 bmse000924 3 3 1 129.226 1 1 1 1 C4 bmse000924 3 3 1 129.226 1 1 1 1 C8 bmse000924 3 3 1 129.226 1 1 1 1 C3 bmse000924 3 3 1 129.226 1 1 1 1 C5 bmse000924 3 3 1 129.226 1 1 1 1 C7 bmse000924 3 3 1 129.226 1 1 1 1 C2 bmse000924 3 4 1 129.193 1 1 1 1 C4 bmse000924 3 4 1 129.193 1 1 1 1 C8 bmse000924 3 4 1 129.193 1 1 1 1 C3 bmse000924 3 4 1 129.193 1 1 1 1 C5 bmse000924 3 4 1 129.193 1 1 1 1 C7 bmse000924 3 4 1 129.193 1 1 1 1 C2 bmse000924 3 5 1 128.622 1 1 1 1 C4 bmse000924 3 5 1 128.622 1 1 1 1 C8 bmse000924 3 5 1 128.622 1 1 1 1 C3 bmse000924 3 5 1 128.622 1 1 1 1 C5 bmse000924 3 5 1 128.622 1 1 1 1 C7 bmse000924 3 5 1 128.622 1 1 1 1 C2 bmse000924 3 6 1 128.020 1 1 1 1 C4 bmse000924 3 6 1 128.020 1 1 1 1 C8 bmse000924 3 6 1 128.020 1 1 1 1 C3 bmse000924 3 6 1 128.020 1 1 1 1 C5 bmse000924 3 6 1 128.020 1 1 1 1 C7 bmse000924 3 6 1 128.020 1 1 1 1 C2 bmse000924 3 7 1 127.320 1 1 1 1 C4 bmse000924 3 7 1 127.320 1 1 1 1 C8 bmse000924 3 7 1 127.320 1 1 1 1 C3 bmse000924 3 7 1 127.320 1 1 1 1 C5 bmse000924 3 7 1 127.320 1 1 1 1 C7 bmse000924 3 7 1 127.320 1 1 1 1 C2 bmse000924 3 8 1 122.719 1 1 1 1 C6 bmse000924 3 9 1 119.681 1 1 1 1 C4 bmse000924 3 9 1 119.681 1 1 1 1 C8 bmse000924 3 9 1 119.681 1 1 1 1 C3 bmse000924 3 9 1 119.681 1 1 1 1 C5 bmse000924 3 9 1 119.681 1 1 1 1 C7 bmse000924 3 9 1 119.681 1 1 1 1 C2 bmse000924 3 10 1 75.473 1 1 1 1 C18 bmse000924 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 bmse000924 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000924 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000924 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000924 4 2 bmse000924 4 3 bmse000924 4 4 bmse000924 4 5 bmse000924 4 6 bmse000924 4 7 bmse000924 4 8 bmse000924 4 9 bmse000924 4 10 bmse000924 4 11 bmse000924 4 12 bmse000924 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 136.121 positive bmse000924 4 2 1 131.193 positive bmse000924 4 3 1 129.226 positive bmse000924 4 4 1 129.193 positive bmse000924 4 5 1 128.622 positive bmse000924 4 6 1 128.020 positive bmse000924 4 7 1 127.320 positive bmse000924 4 8 1 122.719 positive bmse000924 4 9 1 119.681 positive bmse000924 4 10 1 75.474 positive bmse000924 4 11 1 67.330 negative bmse000924 4 12 1 51.660 negative bmse000924 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 136.121 1 1 1 1 C11 bmse000924 4 2 1 131.193 1 1 1 1 C1 bmse000924 4 3 1 129.226 1 1 1 1 C4 bmse000924 4 3 1 129.226 1 1 1 1 C8 bmse000924 4 3 1 129.226 1 1 1 1 C3 bmse000924 4 3 1 129.226 1 1 1 1 C5 bmse000924 4 3 1 129.226 1 1 1 1 C7 bmse000924 4 3 1 129.226 1 1 1 1 C2 bmse000924 4 4 1 129.193 1 1 1 1 C4 bmse000924 4 4 1 129.193 1 1 1 1 C8 bmse000924 4 4 1 129.193 1 1 1 1 C3 bmse000924 4 4 1 129.193 1 1 1 1 C5 bmse000924 4 4 1 129.193 1 1 1 1 C7 bmse000924 4 4 1 129.193 1 1 1 1 C2 bmse000924 4 5 1 128.622 1 1 1 1 C4 bmse000924 4 5 1 128.622 1 1 1 1 C8 bmse000924 4 5 1 128.622 1 1 1 1 C3 bmse000924 4 5 1 128.622 1 1 1 1 C5 bmse000924 4 5 1 128.622 1 1 1 1 C7 bmse000924 4 5 1 128.622 1 1 1 1 C2 bmse000924 4 6 1 128.020 1 1 1 1 C4 bmse000924 4 6 1 128.020 1 1 1 1 C8 bmse000924 4 6 1 128.020 1 1 1 1 C3 bmse000924 4 6 1 128.020 1 1 1 1 C5 bmse000924 4 6 1 128.020 1 1 1 1 C7 bmse000924 4 6 1 128.020 1 1 1 1 C2 bmse000924 4 7 1 127.320 1 1 1 1 C4 bmse000924 4 7 1 127.320 1 1 1 1 C8 bmse000924 4 7 1 127.320 1 1 1 1 C3 bmse000924 4 7 1 127.320 1 1 1 1 C5 bmse000924 4 7 1 127.320 1 1 1 1 C7 bmse000924 4 7 1 127.320 1 1 1 1 C2 bmse000924 4 8 1 122.719 1 1 1 1 C6 bmse000924 4 9 1 119.681 1 1 1 1 C4 bmse000924 4 9 1 119.681 1 1 1 1 C8 bmse000924 4 9 1 119.681 1 1 1 1 C3 bmse000924 4 9 1 119.681 1 1 1 1 C5 bmse000924 4 9 1 119.681 1 1 1 1 C7 bmse000924 4 9 1 119.681 1 1 1 1 C2 bmse000924 4 10 1 75.474 1 1 1 1 C18 bmse000924 4 11 1 67.330 1 1 1 1 C10 bmse000924 4 12 1 51.660 1 1 1 1 C9 bmse000924 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000924 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6666.66666666667 bmse000924 5 2 C 13 'Full C' 20819.9001010167 bmse000924 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000924 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000924 5 2 bmse000924 5 3 bmse000924 5 4 bmse000924 5 5 bmse000924 5 6 bmse000924 5 7 bmse000924 5 8 bmse000924 5 9 bmse000924 5 10 bmse000924 5 11 bmse000924 5 12 bmse000924 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 9.077 1JCH bmse000924 5 1 2 135.548 1JCH bmse000924 5 2 1 7.438 1JCH bmse000924 5 2 2 130.740 1JCH bmse000924 5 3 1 7.433 1JCH bmse000924 5 3 2 129.008 1JCH bmse000924 5 4 1 7.753 1JCH bmse000924 5 4 2 128.981 1JCH bmse000924 5 5 1 7.605 1JCH bmse000924 5 5 2 128.404 1JCH bmse000924 5 6 1 7.547 1JCH bmse000924 5 6 2 127.799 1JCH bmse000924 5 7 1 7.438 1JCH bmse000924 5 7 2 126.947 1JCH bmse000924 5 8 1 7.666 1JCH bmse000924 5 8 2 122.356 1JCH bmse000924 5 9 1 7.689 1JCH bmse000924 5 9 2 119.552 1JCH bmse000924 5 10 1 5.212 1JCH bmse000924 5 10 2 75.231 1JCH bmse000924 5 11 1 4.457 1JCH bmse000924 5 11 2 67.121 1JCH bmse000924 5 12 1 4.543 1JCH bmse000924 5 12 2 51.441 1JCH bmse000924 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 9.077 1 1 1 1 H38 bmse000924 5 1 2 135.548 1 1 1 1 C11 bmse000924 5 2 1 7.438 1 1 1 1 H26 bmse000924 5 2 2 130.740 1 1 1 1 C1 bmse000924 5 3 1 7.433 1 1 1 1 H29 bmse000924 5 3 1 7.433 1 1 1 1 H33 bmse000924 5 3 1 7.433 1 1 1 1 H28 bmse000924 5 3 1 7.433 1 1 1 1 H30 bmse000924 5 3 1 7.433 1 1 1 1 H32 bmse000924 5 3 1 7.433 1 1 1 1 H27 bmse000924 5 3 2 129.008 1 1 1 1 C4 bmse000924 5 3 2 129.008 1 1 1 1 C8 bmse000924 5 3 2 129.008 1 1 1 1 C3 bmse000924 5 3 2 129.008 1 1 1 1 C5 bmse000924 5 3 2 129.008 1 1 1 1 C7 bmse000924 5 3 2 129.008 1 1 1 1 C2 bmse000924 5 4 1 7.753 1 1 1 1 H29 bmse000924 5 4 1 7.753 1 1 1 1 H33 bmse000924 5 4 1 7.753 1 1 1 1 H28 bmse000924 5 4 1 7.753 1 1 1 1 H30 bmse000924 5 4 1 7.753 1 1 1 1 H32 bmse000924 5 4 1 7.753 1 1 1 1 H27 bmse000924 5 4 2 128.981 1 1 1 1 C4 bmse000924 5 4 2 128.981 1 1 1 1 C8 bmse000924 5 4 2 128.981 1 1 1 1 C3 bmse000924 5 4 2 128.981 1 1 1 1 C5 bmse000924 5 4 2 128.981 1 1 1 1 C7 bmse000924 5 4 2 128.981 1 1 1 1 C2 bmse000924 5 5 1 7.605 1 1 1 1 H29 bmse000924 5 5 1 7.605 1 1 1 1 H33 bmse000924 5 5 1 7.605 1 1 1 1 H28 bmse000924 5 5 1 7.605 1 1 1 1 H30 bmse000924 5 5 1 7.605 1 1 1 1 H32 bmse000924 5 5 1 7.605 1 1 1 1 H27 bmse000924 5 5 2 128.404 1 1 1 1 C4 bmse000924 5 5 2 128.404 1 1 1 1 C8 bmse000924 5 5 2 128.404 1 1 1 1 C3 bmse000924 5 5 2 128.404 1 1 1 1 C5 bmse000924 5 5 2 128.404 1 1 1 1 C7 bmse000924 5 5 2 128.404 1 1 1 1 C2 bmse000924 5 6 1 7.547 1 1 1 1 H29 bmse000924 5 6 1 7.547 1 1 1 1 H33 bmse000924 5 6 1 7.547 1 1 1 1 H28 bmse000924 5 6 1 7.547 1 1 1 1 H30 bmse000924 5 6 1 7.547 1 1 1 1 H32 bmse000924 5 6 1 7.547 1 1 1 1 H27 bmse000924 5 6 2 127.799 1 1 1 1 C4 bmse000924 5 6 2 127.799 1 1 1 1 C8 bmse000924 5 6 2 127.799 1 1 1 1 C3 bmse000924 5 6 2 127.799 1 1 1 1 C5 bmse000924 5 6 2 127.799 1 1 1 1 C7 bmse000924 5 6 2 127.799 1 1 1 1 C2 bmse000924 5 7 1 7.438 1 1 1 1 H29 bmse000924 5 7 1 7.438 1 1 1 1 H33 bmse000924 5 7 1 7.438 1 1 1 1 H28 bmse000924 5 7 1 7.438 1 1 1 1 H30 bmse000924 5 7 1 7.438 1 1 1 1 H32 bmse000924 5 7 1 7.438 1 1 1 1 H27 bmse000924 5 7 2 126.947 1 1 1 1 C4 bmse000924 5 7 2 126.947 1 1 1 1 C8 bmse000924 5 7 2 126.947 1 1 1 1 C3 bmse000924 5 7 2 126.947 1 1 1 1 C5 bmse000924 5 7 2 126.947 1 1 1 1 C7 bmse000924 5 7 2 126.947 1 1 1 1 C2 bmse000924 5 8 1 7.666 1 1 1 1 H31 bmse000924 5 8 2 122.356 1 1 1 1 C6 bmse000924 5 9 1 7.689 1 1 1 1 H29 bmse000924 5 9 1 7.689 1 1 1 1 H33 bmse000924 5 9 1 7.689 1 1 1 1 H28 bmse000924 5 9 1 7.689 1 1 1 1 H30 bmse000924 5 9 1 7.689 1 1 1 1 H32 bmse000924 5 9 1 7.689 1 1 1 1 H27 bmse000924 5 9 2 119.552 1 1 1 1 C4 bmse000924 5 9 2 119.552 1 1 1 1 C8 bmse000924 5 9 2 119.552 1 1 1 1 C3 bmse000924 5 9 2 119.552 1 1 1 1 C5 bmse000924 5 9 2 119.552 1 1 1 1 C7 bmse000924 5 9 2 119.552 1 1 1 1 C2 bmse000924 5 10 1 5.212 1 1 1 1 H39 bmse000924 5 10 2 75.231 1 1 1 1 C18 bmse000924 5 11 1 4.457 1 1 1 1 H36 bmse000924 5 11 1 4.457 1 1 1 1 H37 bmse000924 5 11 2 67.121 1 1 1 1 C10 bmse000924 5 12 1 4.543 1 1 1 1 H34 bmse000924 5 12 1 4.543 1 1 1 1 H35 bmse000924 5 12 2 51.441 1 1 1 1 C9 bmse000924 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000924 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6666.66666666667 bmse000924 6 2 C 13 'Full C' 27916.7751765283 bmse000924 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000924 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000924 6 2 bmse000924 6 3 bmse000924 6 4 bmse000924 6 5 bmse000924 6 6 bmse000924 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.459 LR bmse000924 6 1 2 133.329 LR bmse000924 6 2 1 4.459 LR bmse000924 6 2 2 131.123 LR bmse000924 6 3 1 4.459 LR bmse000924 6 3 2 75.356 LR bmse000924 6 4 1 4.524 LR bmse000924 6 4 2 135.976 LR bmse000924 6 5 1 4.525 LR bmse000924 6 5 2 122.510 LR bmse000924 6 6 1 4.522 LR bmse000924 6 6 2 75.303 LR bmse000924 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.459 1 1 1 1 H36 bmse000924 6 1 1 4.459 1 1 1 1 H37 bmse000924 6 1 2 133.329 1 1 1 1 C12 bmse000924 6 2 1 4.459 1 1 1 1 H36 bmse000924 6 2 1 4.459 1 1 1 1 H37 bmse000924 6 2 2 131.123 1 1 1 1 C1 bmse000924 6 3 1 4.459 1 1 1 1 H36 bmse000924 6 3 1 4.459 1 1 1 1 H37 bmse000924 6 3 2 75.356 1 1 1 1 C18 bmse000924 6 4 1 4.524 1 1 1 1 H34 bmse000924 6 4 1 4.524 1 1 1 1 H35 bmse000924 6 4 2 135.976 1 1 1 1 C11 bmse000924 6 5 1 4.525 1 1 1 1 H34 bmse000924 6 5 1 4.525 1 1 1 1 H35 bmse000924 6 5 2 122.510 1 1 1 1 C6 bmse000924 6 6 1 4.522 1 1 1 1 H34 bmse000924 6 6 1 4.522 1 1 1 1 H35 bmse000924 6 6 2 75.303 1 1 1 1 C18 bmse000924 6 stop_ save_