data_bmse000846 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000846 _Entry.Title phthalic_acid_diethyl_ester _Entry.Version_type update _Entry.Submission_date 2011-10-31 _Entry.Accession_date 2011-10-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000846 _Entry.BMRB_internal_directory_name phthalic_acid_diethyl_ester loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000846 2 Mark Anderson E. bmse000846 3 John Markley L. bmse000846 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 bmse000846 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000846 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000846 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000846 '1H chemical shifts' 14 bmse000846 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-11-01 2011-10-31 original BMRB 'Original spectra from MMC' bmse000846 2 . . 2011-12-14 2011-10-31 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000846 3 . . 2012-01-27 2011-10-31 update BMRB 'removed existing spectral peaks' bmse000846 4 . . 2012-01-27 2011-10-31 update BMRB 'Updating or adding transitions and assignments - again' bmse000846 5 . . 2012-07-12 2011-10-31 update BMRB 'Added 1H_2 to experiments' bmse000846 6 . . 2012-07-24 2011-10-31 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000846 7 . . 2012-09-13 2011-10-31 update BMRB 'Added PubChem SID 126596886 to database loop' bmse000846 8 . . 2012-09-18 2011-10-31 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000846 9 . . 2012-09-18 2011-10-31 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000846 10 . . 2012-10-17 2011-10-31 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000846 11 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000846 12 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000846 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000846 _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. bmse000846 1 2 T. Barrett T. ? bmse000846 1 3 D. Benson D. A. bmse000846 1 4 S. Bryant S. H. bmse000846 1 5 K. Canese K. ? bmse000846 1 6 V. Chetvenin V. ? bmse000846 1 7 D. Church D. M. bmse000846 1 8 M. DiCuccio M. ? bmse000846 1 9 R. Edgar R. ? bmse000846 1 10 S. Federhen S. ? bmse000846 1 11 L. Geer L. Y. bmse000846 1 12 W. Helmberg W. ? bmse000846 1 13 Y. Kapustin Y. ? bmse000846 1 14 D. Kenton D. L. bmse000846 1 15 O. Khovayko O. ? bmse000846 1 16 D. Lipman D. J. bmse000846 1 17 T. Madden T. L. bmse000846 1 18 D. Maglott D. R. bmse000846 1 19 J. Ostell J. ? bmse000846 1 20 K. Pruitt K. D. bmse000846 1 21 G. Schuler G. D. bmse000846 1 22 L. Schriml L. M. bmse000846 1 23 E. Sequeira E. ? bmse000846 1 24 S. Sherry S. T. bmse000846 1 25 K. Sirotkin K. ? bmse000846 1 26 A. Souvorov A. ? bmse000846 1 27 G. Starchenko G. ? bmse000846 1 28 T. Suzek T. O. bmse000846 1 29 R. Tatusov R. ? bmse000846 1 30 T. Tatusova T. A. bmse000846 1 31 L. Bagner L. ? bmse000846 1 32 E. Yaschenko E. ? bmse000846 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000846 _Assembly.ID 1 _Assembly.Name 'Phthalic acid diethyl ester' _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 'Phthalic acid diethyl ester' 1 $Phthalic-acid-diethyl-ester yes native no no bmse000846 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Phthalic-acid-diethyl-ester _Entity.Sf_category entity _Entity.Sf_framecode Phthalic-acid-diethyl-ester _Entity.Entry_ID bmse000846 _Entity.ID 1 _Entity.Name 'Phthalic acid diethyl ester' _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 bmse000846 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 bmse000846 _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 $Phthalic-acid-diethyl-ester 'not applicable' bmse000846 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 bmse000846 _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 $Phthalic-acid-diethyl-ester 'chemical synthesis' bmse000846 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 bmse000846 _Chem_comp.ID 1 _Chem_comp.Name 'Phthalic acid diethyl ester' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000846 _Chem_comp.InChI_code InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H14 O4' _Chem_comp.Formula_weight 222.23716 _Chem_comp.Formula_mono_iso_wt_nat 222.0892089378 _Chem_comp.Formula_mono_iso_wt_13C 234.1294669914 _Chem_comp.Formula_mono_iso_wt_15N 222.0892089378 _Chem_comp.Formula_mono_iso_wt_13C_15N 234.1294669914 _Chem_comp.Image_file_name bmse000846.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000846.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 'Phthalic acid, diethyl ester' synonym bmse000846 1 'Diethyl phthalate' synonym bmse000846 1 'Diethyl o-phthalate' synonym bmse000846 1 'diethyl benzene-1,2-dicarboxylate' synonym bmse000846 1 'Unimoll DA' synonym bmse000846 1 'Diethyl o-phenylenediacetate' synonym bmse000846 1 'Diethyl 1,2-benzenedicarboxylate' synonym bmse000846 1 Solvanol synonym bmse000846 1 Phthalol synonym bmse000846 1 'o-Benzenedicarboxylic acid diethyl ester' synonym bmse000846 1 '1,2-benzenedicarboxylic acid, diethyl ester' synonym bmse000846 1 'Phthalic acid diethyl ester' synonym bmse000846 1 'Ethyl phthalate' synonym bmse000846 1 '1,2-Benzenedicarboxylic acid, di-C4-13-alkyl esters' synonym bmse000846 1 Anozol synonym bmse000846 1 'Placidol E' synonym bmse000846 1 'Diethylester kyseliny ftalove' synonym bmse000846 1 '1,2-Benzenedicarboxylic acid, diethyl ester' synonym bmse000846 1 'Diethyl phthalate (NF)' synonym bmse000846 1 o-Bis(ethoxycarbonyl)benzene synonym bmse000846 1 'Estol 1550' synonym bmse000846 1 '1,2-Benzenedicarboxylic acid, 1,2-diethyl ester' synonym bmse000846 1 'Di-n-ethyl phthalate' synonym bmse000846 1 Neantine synonym bmse000846 1 'diethyl phthalate' synonym bmse000846 1 '1,2-Benzenedicarboxylic acid diethyl ester' synonym bmse000846 1 '1,2-Diethyl phthalate' synonym bmse000846 1 DEP synonym bmse000846 1 'Palatinol A' synonym bmse000846 1 Phthalsaeurediaethylester synonym bmse000846 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/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 ; INCHI na na bmse000846 1 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 INCHI ALATIS 3.003 bmse000846 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 'diethyl benzene-1,2-dicarboxylate' PUBCHEM_IUPAC_NAME bmse000846 1 'benzene-1,2-dicarboxylic acid diethyl ester' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000846 1 'diethyl benzene-1,2-dicarboxylate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000846 1 'benzene-1,2-dicarboxylic acid diethyl ester' PUBCHEM_IUPAC_CAS_NAME bmse000846 1 'diethyl benzene-1,2-dicarboxylate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000846 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCOC(=O)C1=CC=CC=C1C(=O)OCC bmse000846 1 isomeric CCOC(=O)C1=CC=CC=C1C(=O)OCC bmse000846 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 O15 O 3.7320 -1.0000 1 bmse000846 1 O16 O 7.1962 1.0000 2 bmse000846 1 O13 O 4.5981 0.5000 3 bmse000846 1 O14 O 5.4641 1.0000 4 bmse000846 1 C10 C 6.3301 -0.5000 5 bmse000846 1 C9 C 5.4641 -1.0000 6 bmse000846 1 C7 C 5.4641 -2.0000 7 bmse000846 1 C8 C 7.1962 -1.0000 8 bmse000846 1 C12 C 6.3301 0.5000 9 bmse000846 1 C11 C 4.5981 -0.5000 10 bmse000846 1 C5 C 6.3301 -2.5000 11 bmse000846 1 C6 C 7.1962 -2.0000 12 bmse000846 1 C3 C 2.8660 -0.5000 13 bmse000846 1 C4 C 7.1962 2.0000 14 bmse000846 1 C1 C 2.0000 -1.0000 15 bmse000846 1 C2 C 8.0622 2.5000 16 bmse000846 1 H30 H 7.7331 -0.6900 17 bmse000846 1 H29 H 4.9272 -2.3100 18 bmse000846 1 H28 H 7.7331 -2.3100 19 bmse000846 1 H27 H 6.3301 -3.1200 20 bmse000846 1 H23 H 3.2646 -0.0251 21 bmse000846 1 H24 H 2.4675 -0.0251 22 bmse000846 1 H25 H 6.9841 2.5826 23 bmse000846 1 H26 H 6.5856 1.8923 24 bmse000846 1 H19 H 1.6900 -0.4631 25 bmse000846 1 H18 H 1.4631 -1.3100 26 bmse000846 1 H17 H 2.3100 -1.5369 27 bmse000846 1 H22 H 8.3722 1.9631 28 bmse000846 1 H21 H 8.5991 2.8100 29 bmse000846 1 H20 H 7.7522 3.0369 30 bmse000846 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O15 O1 BMRB bmse000846 1 O16 O2 BMRB bmse000846 1 O13 O3 BMRB bmse000846 1 O14 O4 BMRB bmse000846 1 C10 C5 BMRB bmse000846 1 C9 C6 BMRB bmse000846 1 C7 C7 BMRB bmse000846 1 C8 C8 BMRB bmse000846 1 C12 C9 BMRB bmse000846 1 C11 C10 BMRB bmse000846 1 C5 C11 BMRB bmse000846 1 C6 C12 BMRB bmse000846 1 C3 C13 BMRB bmse000846 1 C4 C14 BMRB bmse000846 1 C1 C15 BMRB bmse000846 1 C2 C16 BMRB bmse000846 1 H30 H17 BMRB bmse000846 1 H29 H18 BMRB bmse000846 1 H28 H19 BMRB bmse000846 1 H27 H20 BMRB bmse000846 1 H23 H21 BMRB bmse000846 1 H24 H22 BMRB bmse000846 1 H25 H23 BMRB bmse000846 1 H26 H24 BMRB bmse000846 1 H19 H25 BMRB bmse000846 1 H18 H26 BMRB bmse000846 1 H17 H27 BMRB bmse000846 1 H22 H28 BMRB bmse000846 1 H21 H29 BMRB bmse000846 1 H20 H30 BMRB bmse000846 1 O15 O15 ALATIS bmse000846 1 O16 O16 ALATIS bmse000846 1 O13 O13 ALATIS bmse000846 1 O14 O14 ALATIS bmse000846 1 C10 C10 ALATIS bmse000846 1 C9 C9 ALATIS bmse000846 1 C7 C7 ALATIS bmse000846 1 C8 C8 ALATIS bmse000846 1 C12 C12 ALATIS bmse000846 1 C11 C11 ALATIS bmse000846 1 C5 C5 ALATIS bmse000846 1 C6 C6 ALATIS bmse000846 1 C3 C3 ALATIS bmse000846 1 C4 C4 ALATIS bmse000846 1 C1 C1 ALATIS bmse000846 1 C2 C2 ALATIS bmse000846 1 H30 H30 ALATIS bmse000846 1 H29 H29 ALATIS bmse000846 1 H28 H28 ALATIS bmse000846 1 H27 H27 ALATIS bmse000846 1 H23 H23 ALATIS bmse000846 1 H24 H24 ALATIS bmse000846 1 H25 H25 ALATIS bmse000846 1 H26 H26 ALATIS bmse000846 1 H19 H19 ALATIS bmse000846 1 H18 H18 ALATIS bmse000846 1 H17 H17 ALATIS bmse000846 1 H22 H22 ALATIS bmse000846 1 H21 H21 ALATIS bmse000846 1 H20 H20 ALATIS bmse000846 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 O15 C11 bmse000846 1 2 covalent SING O15 C3 bmse000846 1 3 covalent SING O16 C12 bmse000846 1 4 covalent SING O16 C4 bmse000846 1 5 covalent DOUB O13 C11 bmse000846 1 6 covalent DOUB O14 C12 bmse000846 1 7 covalent SING C10 C9 bmse000846 1 8 covalent DOUB C10 C8 bmse000846 1 9 covalent SING C10 C12 bmse000846 1 10 covalent DOUB C9 C7 bmse000846 1 11 covalent SING C9 C11 bmse000846 1 12 covalent SING C7 C5 bmse000846 1 13 covalent SING C7 H29 bmse000846 1 14 covalent SING C8 C6 bmse000846 1 15 covalent SING C8 H30 bmse000846 1 16 covalent DOUB C5 C6 bmse000846 1 17 covalent SING C5 H27 bmse000846 1 18 covalent SING C6 H28 bmse000846 1 19 covalent SING C3 C1 bmse000846 1 20 covalent SING C3 H23 bmse000846 1 21 covalent SING C3 H24 bmse000846 1 22 covalent SING C4 C2 bmse000846 1 23 covalent SING C4 H25 bmse000846 1 24 covalent SING C4 H26 bmse000846 1 25 covalent SING C1 H19 bmse000846 1 26 covalent SING C1 H18 bmse000846 1 27 covalent SING C1 H17 bmse000846 1 28 covalent SING C2 H22 bmse000846 1 29 covalent SING C2 H21 bmse000846 1 30 covalent SING C2 H20 bmse000846 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 126596886 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 yes PubChem 6781 cid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 yes CAS 84-66-2 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 yes PubChem 149772 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 yes MMCD cq_07985 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no PubChem 689489 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no PubChem 11533730 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no PubChem 17397892 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no PubChem 7846987 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no PubChem 57244136 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no PubChem 587794 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no PubChem 12016076 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no PubChem 103520219 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no PubChem 31529812 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no PubChem 48425061 sid 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no 'CAS Registry' 68988-18-1 'registry number' 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no 'CAS Registry' 84-66-2 'registry number' 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no 'EPA DSSTox' 39219 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no ChEBI CHEBI:34698 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no HSDB 926 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no ZINC ZINC00001287 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no ChemIDplus 068988181 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no ChEMBL CHEMBL388558 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no ChemSpider 13924934 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no EINECS 201-550-6 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no CCRIS 2675 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no NMRShiftDB 10008631 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no KEGG C14175 'compound ID' 'Phthalic acid diethyl ester' 'matching entry' bmse000846 1 no 'Beilstein Handbook Reference' 4-09-00-03172 ? 'Phthalic acid diethyl ester' 'matching entry' bmse000846 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 bmse000846 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000846 _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 'Phthalic acid diethyl ester' 'natural abundance' 1 $Phthalic-acid-diethyl-ester Solute 100 mM aldrich 'Phthalic acid diethyl ester' bmse000846 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000846 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000846 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000846 _Sample.ID 2 _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 'Phthalic acid diethyl ester' 'natural abundance' 1 $Phthalic-acid-diethyl-ester Solute 2 mM aldrich 'Phthalic acid diethyl ester' bmse000846 2 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000846 2 3 TMS ? ? ? Reference 0.001 mM ? ? bmse000846 2 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 bmse000846 _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 bmse000846 1 temperature 298 K bmse000846 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000846 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000846 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000846 1 Processing bmse000846 1 'Data analysis' bmse000846 1 'Peak picking' bmse000846 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 bmse000846 _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 bmse000846 _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, 2.0 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000846 1 2 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000846 1 3 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000846 1 4 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000846 1 5 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000846 1 6 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000846 1 7 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000846 1 8 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000846 1 9 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000846 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_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000846 1 1 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000846 1 1 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000846 1 1 02.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000846 1 2 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000846 1 2 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000846 1 2 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000846 1 2 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000846 1 3 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000846 1 3 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000846 1 3 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000846 1 4 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000846 1 4 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000846 1 4 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000846 1 4 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000846 1 5 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000846 1 5 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000846 1 5 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000846 1 6 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000846 1 6 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000846 1 6 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000846 1 7 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000846 1 7 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000846 1 7 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000846 1 7 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000846 1 8 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000846 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000846 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000846 1 8 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000846 1 9 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000846 1 9 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000846 1 9 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000846 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 bmse000846 _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 bmse000846 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000846 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 bmse000846 _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, 2.0 mM' 1 $sample_1 bmse000846 1 2 '1D 1H' 1 $sample_1 bmse000846 1 3 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000846 1 4 '1D 13C' 1 $sample_1 bmse000846 1 5 '1D DEPT90' 1 $sample_1 bmse000846 1 6 '1D DEPT135' 1 $sample_1 bmse000846 1 7 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000846 1 8 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000846 1 9 '2D [1H,1H]-COSY' 1 $sample_1 bmse000846 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 bmse000846 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C10 C 13 132.220 1 C5 bmse000846 1 2 1 1 1 C9 C 13 132.220 1 C6 bmse000846 1 3 1 1 1 C7 C 13 128.865 1 C7 bmse000846 1 4 1 1 1 C8 C 13 128.865 1 C8 bmse000846 1 5 1 1 1 C12 C 13 167.687 1 C9 bmse000846 1 6 1 1 1 C11 C 13 167.687 1 C10 bmse000846 1 7 1 1 1 C5 C 13 130.984 1 C11 bmse000846 1 8 1 1 1 C6 C 13 130.984 1 C12 bmse000846 1 9 1 1 1 C3 C 13 61.666 1 C13 bmse000846 1 10 1 1 1 C4 C 13 61.666 1 C14 bmse000846 1 11 1 1 1 C1 C 13 14.130 1 C15 bmse000846 1 12 1 1 1 C2 C 13 14.130 1 C16 bmse000846 1 13 1 1 1 H30 H 1 7.728 1 H17 bmse000846 1 14 1 1 1 H29 H 1 7.728 1 H18 bmse000846 1 15 1 1 1 H28 H 1 7.534 1 H19 bmse000846 1 16 1 1 1 H27 H 1 7.534 1 H20 bmse000846 1 17 1 1 1 H23 H 1 4.373 1 H21 bmse000846 1 18 1 1 1 H24 H 1 4.373 1 H22 bmse000846 1 19 1 1 1 H25 H 1 4.373 1 H23 bmse000846 1 20 1 1 1 H26 H 1 4.373 1 H24 bmse000846 1 21 1 1 1 H19 H 1 1.373 1 H25 bmse000846 1 22 1 1 1 H18 H 1 1.373 1 H26 bmse000846 1 23 1 1 1 H17 H 1 1.373 1 H27 bmse000846 1 24 1 1 1 H22 H 1 1.373 1 H28 bmse000846 1 25 1 1 1 H21 H 1 1.373 1 H29 bmse000846 1 26 1 1 1 H20 H 1 1.373 1 H30 bmse000846 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000846 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 2.0 mM' _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 bmse000846 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 bmse000846 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000846 1 2 bmse000846 1 3 bmse000846 1 4 bmse000846 1 5 bmse000846 1 6 bmse000846 1 7 bmse000846 1 8 bmse000846 1 9 bmse000846 1 10 bmse000846 1 11 bmse000846 1 12 bmse000846 1 13 bmse000846 1 14 bmse000846 1 15 bmse000846 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 0.42 Height bmse000846 1 2 0.41 Height bmse000846 1 3 0.41 Height bmse000846 1 4 0.50 Height bmse000846 1 5 0.56 Height bmse000846 1 6 0.48 Height bmse000846 1 7 0.46 Height bmse000846 1 8 0.47 Height bmse000846 1 9 0.46 Height bmse000846 1 10 1.39 Height bmse000846 1 11 1.40 Height bmse000846 1 12 0.47 Height bmse000846 1 13 1.65 Height bmse000846 1 14 3.31 Height bmse000846 1 15 1.62 Height bmse000846 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 7.7377 bmse000846 1 2 1 7.7311 bmse000846 1 3 1 7.7264 bmse000846 1 4 1 7.7197 bmse000846 1 5 1 7.5462 bmse000846 1 6 1 7.5396 bmse000846 1 7 1 7.5348 bmse000846 1 8 1 7.5282 bmse000846 1 9 1 4.3944 bmse000846 1 10 1 4.3801 bmse000846 1 11 1 4.3658 bmse000846 1 12 1 4.3515 bmse000846 1 13 1 1.3885 bmse000846 1 14 1 1.3742 bmse000846 1 15 1 1.3599 bmse000846 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 bmse000846 _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 2 _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' 6493.50649350649 bmse000846 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 bmse000846 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000846 2 2 bmse000846 2 3 bmse000846 2 4 bmse000846 2 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 2 0.5 integration bmse000846 2 2 2 0.5 integration bmse000846 2 3 4 0.5 integration bmse000846 2 4 7 0.5 integration bmse000846 2 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 7.728 m bmse000846 2 2 1 7.534 m bmse000846 2 3 1 4.373 q bmse000846 2 4 1 1.373 t bmse000846 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 7.728 1 1 1 1 H30 bmse000846 2 1 1 7.728 1 1 1 1 H29 bmse000846 2 2 1 7.534 1 1 1 1 H28 bmse000846 2 2 1 7.534 1 1 1 1 H27 bmse000846 2 3 1 4.373 1 1 1 1 H23 bmse000846 2 3 1 4.373 1 1 1 1 H24 bmse000846 2 3 1 4.373 1 1 1 1 H25 bmse000846 2 3 1 4.373 1 1 1 1 H26 bmse000846 2 4 1 1.373 1 1 1 1 H19 bmse000846 2 4 1 1.373 1 1 1 1 H18 bmse000846 2 4 1 1.373 1 1 1 1 H17 bmse000846 2 4 1 1.373 1 1 1 1 H22 bmse000846 2 4 1 1.373 1 1 1 1 H21 bmse000846 2 4 1 1.373 1 1 1 1 H20 bmse000846 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000846 2 2 bmse000846 2 3 bmse000846 2 4 bmse000846 2 5 bmse000846 2 6 bmse000846 2 7 bmse000846 2 8 bmse000846 2 9 bmse000846 2 10 bmse000846 2 11 bmse000846 2 12 bmse000846 2 13 bmse000846 2 14 bmse000846 2 15 bmse000846 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 83602120 Height bmse000846 2 2 86934744 Height bmse000846 2 3 90439624 Height bmse000846 2 4 103589408 Height bmse000846 2 5 114322680 Height bmse000846 2 6 102328792 Height bmse000846 2 7 99520408 Height bmse000846 2 8 90021536 Height bmse000846 2 9 84234448 Height bmse000846 2 10 249652528 Height bmse000846 2 11 258378784 Height bmse000846 2 12 89387544 Height bmse000846 2 13 322044928 Height bmse000846 2 14 640726528 Height bmse000846 2 15 320152800 Height bmse000846 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 7.736 bmse000846 2 2 1 7.730 bmse000846 2 3 1 7.725 bmse000846 2 4 1 7.718 bmse000846 2 5 1 7.543 bmse000846 2 6 1 7.537 bmse000846 2 7 1 7.532 bmse000846 2 8 1 7.525 bmse000846 2 9 1 4.393 bmse000846 2 10 1 4.378 bmse000846 2 11 1 4.364 bmse000846 2 12 1 4.350 bmse000846 2 13 1 1.387 bmse000846 2 14 1 1.372 bmse000846 2 15 1 1.358 bmse000846 2 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 bmse000846 _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 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 bmse000846 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 bmse000846 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000846 3 2 bmse000846 3 3 bmse000846 3 4 bmse000846 3 5 bmse000846 3 6 bmse000846 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 1 167.687 bmse000846 3 2 1 132.220 bmse000846 3 3 1 130.984 bmse000846 3 4 1 128.865 bmse000846 3 5 1 61.666 bmse000846 3 6 1 14.130 bmse000846 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 1 167.687 1 1 1 1 C11 bmse000846 3 1 1 167.687 1 1 1 1 C12 bmse000846 3 2 1 132.220 1 1 1 1 C10 bmse000846 3 2 1 132.220 1 1 1 1 C9 bmse000846 3 3 1 130.984 1 1 1 1 C5 bmse000846 3 3 1 130.984 1 1 1 1 C6 bmse000846 3 4 1 128.865 1 1 1 1 C7 bmse000846 3 4 1 128.865 1 1 1 1 C8 bmse000846 3 5 1 61.666 1 1 1 1 C3 bmse000846 3 5 1 61.666 1 1 1 1 C4 bmse000846 3 6 1 14.130 1 1 1 1 C1 bmse000846 3 6 1 14.130 1 1 1 1 C2 bmse000846 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000846 3 2 bmse000846 3 3 bmse000846 3 4 bmse000846 3 5 bmse000846 3 6 bmse000846 3 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 225809440 Height bmse000846 3 2 269523840 Height bmse000846 3 3 614752576 Height bmse000846 3 4 622650304 Height bmse000846 3 5 556703040 Height bmse000846 3 6 662210432 Height bmse000846 3 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 1 167.708 bmse000846 3 2 1 132.240 bmse000846 3 3 1 131.003 bmse000846 3 4 1 128.885 bmse000846 3 5 1 61.684 bmse000846 3 6 1 14.147 bmse000846 3 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 bmse000846 _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 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 bmse000846 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 bmse000846 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000846 4 2 bmse000846 4 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 1 130.984 bmse000846 4 2 1 128.864 bmse000846 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 1 130.984 1 1 1 1 C5 bmse000846 4 1 1 130.984 1 1 1 1 C6 bmse000846 4 2 1 128.864 1 1 1 1 C7 bmse000846 4 2 1 128.864 1 1 1 1 C8 bmse000846 4 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 bmse000846 _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 '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 bmse000846 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 bmse000846 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000846 5 2 bmse000846 5 3 bmse000846 5 4 bmse000846 5 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 1 130.966 positive bmse000846 5 2 1 128.846 positive bmse000846 5 3 1 61.647 negative bmse000846 5 4 1 14.112 positive bmse000846 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 1 130.966 1 1 1 1 C5 bmse000846 5 1 1 130.966 1 1 1 1 C6 bmse000846 5 2 1 128.846 1 1 1 1 C7 bmse000846 5 2 1 128.846 1 1 1 1 C8 bmse000846 5 3 1 61.647 1 1 1 1 C3 bmse000846 5 3 1 61.647 1 1 1 1 C4 bmse000846 5 4 1 14.112 1 1 1 1 C1 bmse000846 5 4 1 14.112 1 1 1 1 C2 bmse000846 5 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 bmse000846 _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]-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' 6493.50649350649 bmse000846 6 2 C 13 'Full C' 18225.5360006456 bmse000846 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 bmse000846 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000846 6 2 bmse000846 6 3 bmse000846 6 4 bmse000846 6 5 bmse000846 6 6 bmse000846 6 7 bmse000846 6 8 bmse000846 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 7.532 1JCH bmse000846 6 1 2 131.169 1JCH bmse000846 6 2 1 7.723 1JCH bmse000846 6 2 2 129.008 1JCH bmse000846 6 3 1 4.367 1JCH bmse000846 6 3 2 61.770 1JCH bmse000846 6 4 1 1.370 1JCH bmse000846 6 4 2 14.179 1JCH bmse000846 6 5 1 7.722 LR bmse000846 6 5 2 131.079 LR bmse000846 6 6 1 7.533 LR bmse000846 6 6 2 128.982 LR bmse000846 6 7 1 1.367 LR bmse000846 6 7 2 61.680 LR bmse000846 6 8 1 4.372 LR bmse000846 6 8 2 14.190 LR bmse000846 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 7.532 1 1 1 1 H28 bmse000846 6 1 1 7.532 1 1 1 1 H27 bmse000846 6 1 2 131.169 1 1 1 1 C5 bmse000846 6 1 2 131.169 1 1 1 1 C6 bmse000846 6 2 1 7.723 1 1 1 1 H30 bmse000846 6 2 1 7.723 1 1 1 1 H29 bmse000846 6 2 2 129.008 1 1 1 1 C7 bmse000846 6 2 2 129.008 1 1 1 1 C8 bmse000846 6 3 1 4.367 1 1 1 1 H23 bmse000846 6 3 1 4.367 1 1 1 1 H24 bmse000846 6 3 1 4.367 1 1 1 1 H25 bmse000846 6 3 1 4.367 1 1 1 1 H26 bmse000846 6 3 2 61.770 1 1 1 1 C3 bmse000846 6 3 2 61.770 1 1 1 1 C4 bmse000846 6 4 1 1.370 1 1 1 1 H19 bmse000846 6 4 1 1.370 1 1 1 1 H18 bmse000846 6 4 1 1.370 1 1 1 1 H17 bmse000846 6 4 1 1.370 1 1 1 1 H22 bmse000846 6 4 1 1.370 1 1 1 1 H21 bmse000846 6 4 1 1.370 1 1 1 1 H20 bmse000846 6 4 2 14.179 1 1 1 1 C1 bmse000846 6 4 2 14.179 1 1 1 1 C2 bmse000846 6 5 1 7.722 1 1 1 1 H30 bmse000846 6 5 1 7.722 1 1 1 1 H29 bmse000846 6 5 2 131.079 1 1 1 1 C5 bmse000846 6 5 2 131.079 1 1 1 1 C6 bmse000846 6 6 1 7.533 1 1 1 1 H28 bmse000846 6 6 1 7.533 1 1 1 1 H27 bmse000846 6 6 2 128.982 1 1 1 1 C7 bmse000846 6 6 2 128.982 1 1 1 1 C8 bmse000846 6 7 1 1.367 1 1 1 1 H19 bmse000846 6 7 1 1.367 1 1 1 1 H18 bmse000846 6 7 1 1.367 1 1 1 1 H17 bmse000846 6 7 1 1.367 1 1 1 1 H22 bmse000846 6 7 1 1.367 1 1 1 1 H21 bmse000846 6 7 1 1.367 1 1 1 1 H20 bmse000846 6 7 2 61.680 1 1 1 1 C3 bmse000846 6 7 2 61.680 1 1 1 1 C4 bmse000846 6 8 1 4.372 1 1 1 1 H23 bmse000846 6 8 1 4.372 1 1 1 1 H24 bmse000846 6 8 1 4.372 1 1 1 1 H25 bmse000846 6 8 1 4.372 1 1 1 1 H26 bmse000846 6 8 2 14.190 1 1 1 1 C1 bmse000846 6 8 2 14.190 1 1 1 1 C2 bmse000846 6 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 bmse000846 _Spectral_peak_list.ID 7 _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 8 _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' 6493.50649350649 bmse000846 7 2 C 13 'Full C' 29664.5950108848 bmse000846 7 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 bmse000846 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000846 7 2 bmse000846 7 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 7.728 LR bmse000846 7 1 2 167.693 LR bmse000846 7 2 1 4.373 LR bmse000846 7 2 2 167.686 LR bmse000846 7 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 7.728 1 1 1 1 H30 bmse000846 7 1 1 7.728 1 1 1 1 H29 bmse000846 7 1 2 167.693 1 1 1 1 C11 bmse000846 7 1 2 167.693 1 1 1 1 C12 bmse000846 7 2 1 4.373 1 1 1 1 H23 bmse000846 7 2 1 4.373 1 1 1 1 H24 bmse000846 7 2 1 4.373 1 1 1 1 H25 bmse000846 7 2 1 4.373 1 1 1 1 H26 bmse000846 7 2 2 167.686 1 1 1 1 C11 bmse000846 7 2 2 167.686 1 1 1 1 C12 bmse000846 7 stop_ save_