data_bmse000150 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000150 _Entry.Title 4_hydroxycinnamic_acid _Entry.Version_type original _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2007-10-03 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 4_hydroxycinnamic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000150 2 Ian Lewis ? ? bmse000150 3 Gareth Westler ? ? bmse000150 4 Mark Anderson E. ? bmse000150 5 John Markley L. ? bmse000150 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000150 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID ? ? bmse000150 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID ? ? bmse000150 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000150 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000150 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000150 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000150 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000150 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000150 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000150 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000150 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information. ; _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000150 1 2 T. Barrett T. ? ? bmse000150 1 3 D. Benson D. A. ? bmse000150 1 4 S. Bryant S. H. ? bmse000150 1 5 K. Canese K. ? ? bmse000150 1 6 V. Chetvenin V. ? ? bmse000150 1 7 D. Church D. M. ? bmse000150 1 8 M. DiCuccio M. ? ? bmse000150 1 9 R. Edgar R. ? ? bmse000150 1 10 S. Federhen S. ? ? bmse000150 1 11 L. Geer L. Y. ? bmse000150 1 12 W. Helmberg W. ? ? bmse000150 1 13 Y. Kapustin Y. ? ? bmse000150 1 14 D. Kenton D. L. ? bmse000150 1 15 O. Khovayko O. ? ? bmse000150 1 16 D. Lipman D. J. ? bmse000150 1 17 T. Madden T. L. ? bmse000150 1 18 D. Maglott D. R. ? bmse000150 1 19 J. Ostell J. ? ? bmse000150 1 20 K. Pruitt K. D. ? bmse000150 1 21 G. Schuler G. D. ? bmse000150 1 22 L. Schriml L. M. ? bmse000150 1 23 E. Sequeira E. ? ? bmse000150 1 24 S. Sherry S. T. ? bmse000150 1 25 K. Sirotkin K. ? ? bmse000150 1 26 A. Souvorov A. ? ? bmse000150 1 27 G. Starchenko G. ? ? bmse000150 1 28 T. Suzek T. O. ? bmse000150 1 29 R. Tatusov R. ? ? bmse000150 1 30 T. Tatusova T. A. ? bmse000150 1 31 L. Bagner L. ? ? bmse000150 1 32 E. Yaschenko E. ? ? bmse000150 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000150 _Assembly.ID 1 _Assembly.Name 4_hydroxycinnamic_acid _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 4_hydroxycinnamic_acid 1 $4_hydroxycinnamic_acid yes native no no "." "." "." bmse000150 1 stop_ save_ save_4_hydroxycinnamic_acid _Entity.Sf_category entity _Entity.Sf_framecode 4_hydroxycinnamic_acid _Entity.Entry_ID bmse000150 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name '4-Hydroxycinnamic acid' _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 bmse000150 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000150 _Chem_comp.ID 1 _Chem_comp.Name '4-Hydroxycinnamic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic ? _Chem_comp.Formula 'C9 H8 O3' _Chem_comp.Formula_weight 164.1580200000 _Chem_comp.Formula_mono_iso_wt_nat 164.047344123 _Chem_comp.Formula_mono_iso_wt_13C 173.077537663 _Chem_comp.Formula_mono_iso_wt_15N 164.047344123 _Chem_comp.Formula_mono_iso_wt_13C_15N 173.077537663 _Chem_comp.Image_file_name ; standards/4_hydroxycinnamic_acid/lit/4069.png ; _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name ; standards/4_hydroxycinnamic_acid/lit/4069.mol ; _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "Hydroxycinnamic acid" synonym bmse000150 1 "BRN 2207383" synonym bmse000150 1 4-Hydroxycinnamate synonym bmse000150 1 4-Coumarate synonym bmse000150 1 "p-Hydroxyphenylacrylic acid" synonym bmse000150 1 "Cinnamic acid, p-hydroxy-" synonym bmse000150 1 "P-COUMARIC ACID" synonym bmse000150 1 "beta-(4-Hydroxyphenyl)acrylic acid" synonym bmse000150 1 "4-Coumaric acid" synonym bmse000150 1 "p-Hydroxycinnamic acid" synonym bmse000150 1 "p-Coumaric acid" synonym bmse000150 1 501-98-4 synonym bmse000150 1 "2-Propenoic acid, 3-(4-hydroxyphenyl)-" synonym bmse000150 1 "p-Cumaric acid" synonym bmse000150 1 trans-4-Hydroxycinnamate synonym bmse000150 1 "4-Hydroxycinnamic acid" synonym bmse000150 1 "3-(4-Hydroxyphenyl)-2-propenoic acid" synonym bmse000150 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 "3-(4-hydroxyphenyl)prop-2-enoic acid" IUPAC bmse000150 1 "3-(4-hydroxyphenyl)acrylic acid" IUPAC_TRADITIONAL bmse000150 1 "3-(4-hydroxyphenyl)prop-2-enoic acid" IUPAC_CAS bmse000150 1 "3-(4-hydroxyphenyl)prop-2-enoic acid" IUPAC_OPENEYE bmse000150 1 "3-(4-hydroxyphenyl)prop-2-enoic acid" IUPAC_SYSTEMATIC bmse000150 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C1=CC(=CC=C1C=CC(=O)O)O bmse000150 1 Canonical C1=CC(=CC=C1C=CC(=O)O)O bmse000150 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 2.0000 -0.6550 bmse000150 1 C2 C ? ? ? ? 3.7321 -0.6550 bmse000150 1 C3 C ? ? ? ? 2.0000 -1.6550 bmse000150 1 C4 C ? ? ? ? 3.7321 -1.6550 bmse000150 1 C5 C ? ? ? ? 2.8660 0.8450 bmse000150 1 C6 C ? ? ? ? 3.7321 1.3450 bmse000150 1 C7 C ? ? ? ? 2.8660 -0.1550 bmse000150 1 C8 C ? ? ? ? 2.8660 -2.1550 bmse000150 1 C9 C ? ? ? ? 3.7321 2.3450 bmse000150 1 O10 O ? ? ? ? 2.8660 -3.1550 bmse000150 1 O11 O ? ? ? ? 4.5981 2.8450 bmse000150 1 O12 O ? ? ? ? 2.8660 2.8450 bmse000150 1 H13 H ? ? ? ? 1.4631 -0.3450 bmse000150 1 H14 H ? ? ? ? 4.2690 -0.3450 bmse000150 1 H15 H ? ? ? ? 1.4631 -1.9650 bmse000150 1 H16 H ? ? ? ? 4.2690 -1.9650 bmse000150 1 H17 H ? ? ? ? 2.3291 1.1550 bmse000150 1 H18 H ? ? ? ? 4.2690 1.0350 bmse000150 1 H19 H ? ? ? ? 2.3291 -3.4650 bmse000150 1 H20 H ? ? ? ? 4.5981 3.4650 bmse000150 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000150 1 C2 C2 BMRB bmse000150 1 C3 C3 BMRB bmse000150 1 C4 C4 BMRB bmse000150 1 C5 C5 BMRB bmse000150 1 C6 C6 BMRB bmse000150 1 C7 C7 BMRB bmse000150 1 C8 C8 BMRB bmse000150 1 C9 C9 BMRB bmse000150 1 O10 O10 BMRB bmse000150 1 O11 O11 BMRB bmse000150 1 O12 O12 BMRB bmse000150 1 H13 H13 BMRB bmse000150 1 H14 H14 BMRB bmse000150 1 H15 H15 BMRB bmse000150 1 H16 H16 BMRB bmse000150 1 H17 H17 BMRB bmse000150 1 H18 H18 BMRB bmse000150 1 H19 H19 BMRB bmse000150 1 H20 H20 BMRB bmse000150 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C1 C3 ? bmse000150 1 2 covalent SING C1 C7 ? bmse000150 1 3 covalent SING C1 H13 ? bmse000150 1 4 covalent SING C2 C4 ? bmse000150 1 5 covalent DOUB C2 C7 ? bmse000150 1 6 covalent SING C2 H14 ? bmse000150 1 7 covalent SING C3 C8 ? bmse000150 1 8 covalent SING C3 H15 ? bmse000150 1 9 covalent DOUB C4 C8 ? bmse000150 1 10 covalent SING C4 H16 ? bmse000150 1 11 covalent DOUB C5 C6 ? bmse000150 1 12 covalent SING C5 C7 ? bmse000150 1 13 covalent SING C5 H17 ? bmse000150 1 14 covalent SING C6 C9 ? bmse000150 1 15 covalent SING C6 H18 ? bmse000150 1 16 covalent SING C8 O10 ? bmse000150 1 17 covalent SING C9 O11 ? bmse000150 1 18 covalent DOUB C9 O12 ? bmse000150 1 19 covalent SING O10 H19 ? bmse000150 1 20 covalent SING O11 H20 ? bmse000150 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 166410 sid ? "4-Hydroxycinnamic acid" ? "matching entry" ? bmse000150 1 no PubChem 322 cid ? "4-Hydroxycinnamic acid" ? "matching entry" ? bmse000150 1 no PubChem 4069 sid ? "4-Hydroxycinnamic acid" ? "matching entry" ? bmse000150 1 no KEGG C00811 "compound ID" ? "4-Hydroxycinnamic acid" ? "matching entry" ? bmse000150 1 no "CAS Registry" 7400-08-0 "registry number" ? "4-Hydroxycinnamic acid" ? "matching entry" ? bmse000150 1 no CHEBI 32374 ? ? "4-Hydroxycinnamic acid" ? "matching entry" ? bmse000150 1 no EINECS 231-000-0 ? ? "4-Hydroxycinnamic acid" ? "matching entry" ? bmse000150 1 no "Beilstein Handbook Reference" 4-10-00-01005 ? ? "4-Hydroxycinnamic acid" ? "matching entry" ? bmse000150 1 no NSC 59260 ? ? "4-Hydroxycinnamic acid" ? "matching entry" ? bmse000150 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 bmse000150 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000150 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 4-Coumarate "natural abundance" 1 $4_hydroxycinnamic_acid ? Solute 100 ? ? mM ? Aldrich "trans-4-Hydroxycinnamic acid" H2,320-1 bmse000150 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000150 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000150 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000150 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000150 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000150 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000150 1 temperature 298 ? K bmse000150 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000150 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000150 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000150 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000150 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000150 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000150 2 Processing bmse000150 2 "Data analysis" bmse000150 2 "Peak picking" bmse000150 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000150 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000150 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000150 3 "Peak picking" bmse000150 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000150 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000150 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000150 4 "Peak picking" bmse000150 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000150 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000150 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000150 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000150 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000150 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000150 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000150 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000150 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 ? "Time-domain (raw spectral data)" 1H ? bmse000150 1 1 1H.list "Peak lists" peak_lists ? bmse000150 1 1 1H.png "Spectral image" spectra_png ? bmse000150 1 2 ? "Time-domain (raw spectral data)" HH_TOCSY ? bmse000150 1 2 HH_TOCSY.list "Peak lists" peak_lists ? bmse000150 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000150 1 3 ? "Time-domain (raw spectral data)" 13C ? bmse000150 1 3 13C.list "Peak lists" peak_lists ? bmse000150 1 3 13C.png "Spectral image" spectra_png ? bmse000150 1 4 ? "Time-domain (raw spectral data)" DEPT_90 ? bmse000150 1 4 DEPT_90.list "Peak lists" peak_lists ? bmse000150 1 4 DEPT_90.png "Spectral image" spectra_png ? bmse000150 1 5 ? "Time-domain (raw spectral data)" DEPT_135 ? bmse000150 1 5 DEPT_135.list "Peak lists" peak_lists ? bmse000150 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000150 1 6 ? "Time-domain (raw spectral data)" 1H_13C_HSQC ? bmse000150 1 6 1H_13C_HSQC.list "Peak lists" peak_lists ? bmse000150 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000150 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000150 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000150 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000150 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 bmse000150 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000150 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 ? ? bmse000150 1 2 $software_4 ? ? bmse000150 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000150 1 2 ? ? bmse000150 1 3 ? ? bmse000150 1 4 ? ? bmse000150 1 5 ? ? bmse000150 1 6 ? ? bmse000150 1 7 ? ? bmse000150 1 8 ? ? bmse000150 1 9 ? ? bmse000150 1 10 ? ? bmse000150 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 11.28 ? Height bmse000150 1 2 11.99 ? Height bmse000150 1 3 6.64 ? Height bmse000150 1 4 7.22 ? Height bmse000150 1 5 12.50 ? Height bmse000150 1 6 11.58 ? Height bmse000150 1 7 8.29 ? Height bmse000150 1 8 7.64 ? Height bmse000150 1 9 0.76 ? Height bmse000150 1 10 1.03 ? Height bmse000150 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.5106 ? ? ? ? bmse000150 1 2 1 7.4892 ? ? ? ? bmse000150 1 3 1 7.3531 ? ? ? ? bmse000150 1 4 1 7.3131 ? ? ? ? bmse000150 1 5 1 6.9140 ? ? ? ? bmse000150 1 6 1 6.8926 ? ? ? ? bmse000150 1 7 1 6.3843 ? ? ? ? bmse000150 1 8 1 6.3444 ? ? ? ? bmse000150 1 9 1 4.8699 ? ? ? ? bmse000150 1 10 1 4.7844 ? ? ? ? bmse000150 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.5106 ? ? ? 1 1 1 ? ? bmse000150 1 2 1 ? ? 7.4892 ? ? ? 1 1 1 ? ? bmse000150 1 3 1 ? ? 7.3531 ? ? ? 1 1 1 ? ? bmse000150 1 4 1 ? ? 7.3131 ? ? ? 1 1 1 ? ? bmse000150 1 5 1 ? ? 6.9140 ? ? ? 1 1 1 ? ? bmse000150 1 6 1 ? ? 6.8926 ? ? ? 1 1 1 ? ? bmse000150 1 7 1 ? ? 6.3843 ? ? ? 1 1 1 ? ? bmse000150 1 8 1 ? ? 6.3444 ? ? ? 1 1 1 ? ? bmse000150 1 9 1 ? ? 4.8699 ? ? ? 1 1 1 ? ? bmse000150 1 10 1 ? ? 4.7844 ? ? ? 1 1 1 ? ? bmse000150 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000150 1 2 ? ? bmse000150 1 3 ? ? bmse000150 1 4 ? ? bmse000150 1 5 ? ? bmse000150 1 6 ? ? bmse000150 1 7 ? ? bmse000150 1 8 ? ? bmse000150 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 3.392 ? Height bmse000150 1 2 3.643 ? Height bmse000150 1 3 1.982 ? Height bmse000150 1 4 2.163 ? Height bmse000150 1 5 3.785 ? Height bmse000150 1 6 3.561 ? Height bmse000150 1 7 2.537 ? Height bmse000150 1 8 2.289 ? Height bmse000150 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.510 ? bmse000150 1 2 1 7.489 ? bmse000150 1 3 1 7.353 ? bmse000150 1 4 1 7.312 ? bmse000150 1 5 1 6.913 ? bmse000150 1 6 1 6.892 ? bmse000150 1 7 1 6.384 ? bmse000150 1 8 1 6.344 ? bmse000150 1 stop_ save_ save_spectral_peak_HH_TOCSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY _Spectral_peak_list.Entry_ID bmse000150 _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 '2D [1H,1H]-TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000150 2 2 H 1 "Full H" ? 4807.69230769231 ? ? bmse000150 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000150 2 3 $software_3 ? ? bmse000150 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000150 2 2 ? ? bmse000150 2 3 ? ? bmse000150 2 4 ? ? bmse000150 2 5 ? ? bmse000150 2 6 ? ? bmse000150 2 7 ? ? bmse000150 2 8 ? ? bmse000150 2 9 ? ? bmse000150 2 10 ? ? bmse000150 2 11 ? ? bmse000150 2 12 ? ? bmse000150 2 13 ? ? bmse000150 2 14 ? ? bmse000150 2 15 ? ? bmse000150 2 16 ? ? bmse000150 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 4.926964e+06 ? Height bmse000150 2 1 3.342397e+07 ? Volume bmse000150 2 2 8.761806e+06 ? Height bmse000150 2 2 5.874876e+07 ? Volume bmse000150 2 3 5.251419e+06 ? Height bmse000150 2 3 3.420199e+07 ? Volume bmse000150 2 4 9.069574e+06 ? Height bmse000150 2 4 6.038137e+07 ? Volume bmse000150 2 5 3.627782e+06 ? Height bmse000150 2 5 2.264562e+07 ? Volume bmse000150 2 6 2.797783e+06 ? Height bmse000150 2 6 1.777989e+07 ? Volume bmse000150 2 7 3.809659e+06 ? Height bmse000150 2 7 2.431359e+07 ? Volume bmse000150 2 8 3.044921e+06 ? Height bmse000150 2 8 2.008122e+07 ? Volume bmse000150 2 9 1.549705e+07 ? Height bmse000150 2 9 1.090643e+08 ? Volume bmse000150 2 10 3.414610e+06 ? Height bmse000150 2 10 2.389346e+07 ? Volume bmse000150 2 11 1.435078e+07 ? Height bmse000150 2 11 1.117997e+08 ? Volume bmse000150 2 12 2.846644e+06 ? Height bmse000150 2 12 2.277226e+07 ? Volume bmse000150 2 13 2.363302e+06 ? Height bmse000150 2 13 1.495450e+07 ? Volume bmse000150 2 14 4.957514e+06 ? Height bmse000150 2 14 3.260091e+07 ? Volume bmse000150 2 15 2.043089e+06 ? Height bmse000150 2 15 1.316510e+07 ? Volume bmse000150 2 16 4.596754e+06 ? Height bmse000150 2 16 2.951109e+07 ? Volume bmse000150 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.508 ? ? 2.535 ? bmse000150 2 1 2 7.516 ? ? 2.778 ? bmse000150 2 2 1 6.911 ? ? 2.595 ? bmse000150 2 2 2 7.516 ? ? 2.663 ? bmse000150 2 3 1 7.505 ? ? 2.407 ? bmse000150 2 3 2 7.496 ? ? 2.891 ? bmse000150 2 4 1 6.910 ? ? 2.567 ? bmse000150 2 4 2 7.496 ? ? 2.704 ? bmse000150 2 5 1 7.341 ? ? 3.039 ? bmse000150 2 5 2 7.359 ? ? 2.401 ? bmse000150 2 6 1 6.376 ? ? 2.996 ? bmse000150 2 6 2 7.359 ? ? 2.425 ? bmse000150 2 7 1 7.338 ? ? 3.131 ? bmse000150 2 7 2 7.319 ? ? 2.401 ? bmse000150 2 8 1 6.374 ? ? 3.113 ? bmse000150 2 8 2 7.319 ? ? 2.421 ? bmse000150 2 9 1 7.509 ? ? 2.616 ? bmse000150 2 9 2 6.919 ? ? 2.673 ? bmse000150 2 10 1 6.913 ? ? 2.524 ? bmse000150 2 10 2 6.919 ? ? 2.798 ? bmse000150 2 11 1 7.508 ? ? 2.594 ? bmse000150 2 11 2 6.900 ? ? 2.912 ? bmse000150 2 12 1 6.911 ? ? 2.501 ? bmse000150 2 12 2 6.900 ? ? 3.079 ? bmse000150 2 13 1 7.342 ? ? 3.112 ? bmse000150 2 13 2 6.390 ? ? 2.375 ? bmse000150 2 14 1 6.374 ? ? 3.111 ? bmse000150 2 14 2 6.391 ? ? 2.362 ? bmse000150 2 15 1 7.338 ? ? 3.210 ? bmse000150 2 15 2 6.351 ? ? 2.360 ? bmse000150 2 16 1 6.371 ? ? 3.156 ? bmse000150 2 16 2 6.350 ? ? 2.376 ? bmse000150 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.508 ? ? ? 1 1 1 ? ? bmse000150 2 1 2 ? ? 7.516 ? ? ? 1 1 1 ? ? bmse000150 2 2 1 ? ? 6.911 ? ? ? 1 1 1 ? ? bmse000150 2 2 2 ? ? 7.516 ? ? ? 1 1 1 ? ? bmse000150 2 3 1 ? ? 7.505 ? ? ? 1 1 1 ? ? bmse000150 2 3 2 ? ? 7.496 ? ? ? 1 1 1 ? ? bmse000150 2 4 1 ? ? 6.910 ? ? ? 1 1 1 ? ? bmse000150 2 4 2 ? ? 7.496 ? ? ? 1 1 1 ? ? bmse000150 2 5 1 ? ? 7.341 ? ? ? 1 1 1 ? ? bmse000150 2 5 2 ? ? 7.359 ? ? ? 1 1 1 ? ? bmse000150 2 6 1 ? ? 6.376 ? ? ? 1 1 1 ? ? bmse000150 2 6 2 ? ? 7.359 ? ? ? 1 1 1 ? ? bmse000150 2 7 1 ? ? 7.338 ? ? ? 1 1 1 ? ? bmse000150 2 7 2 ? ? 7.319 ? ? ? 1 1 1 ? ? bmse000150 2 8 1 ? ? 6.374 ? ? ? 1 1 1 ? ? bmse000150 2 8 2 ? ? 7.319 ? ? ? 1 1 1 ? ? bmse000150 2 9 1 ? ? 7.509 ? ? ? 1 1 1 ? ? bmse000150 2 9 2 ? ? 6.919 ? ? ? 1 1 1 ? ? bmse000150 2 10 1 ? ? 6.913 ? ? ? 1 1 1 ? ? bmse000150 2 10 2 ? ? 6.919 ? ? ? 1 1 1 ? ? bmse000150 2 11 1 ? ? 7.508 ? ? ? 1 1 1 ? ? bmse000150 2 11 2 ? ? 6.900 ? ? ? 1 1 1 ? ? bmse000150 2 12 1 ? ? 6.911 ? ? ? 1 1 1 ? ? bmse000150 2 12 2 ? ? 6.900 ? ? ? 1 1 1 ? ? bmse000150 2 13 1 ? ? 7.342 ? ? ? 1 1 1 ? ? bmse000150 2 13 2 ? ? 6.390 ? ? ? 1 1 1 ? ? bmse000150 2 14 1 ? ? 6.374 ? ? ? 1 1 1 ? ? bmse000150 2 14 2 ? ? 6.391 ? ? ? 1 1 1 ? ? bmse000150 2 15 1 ? ? 7.338 ? ? ? 1 1 1 ? ? bmse000150 2 15 2 ? ? 6.351 ? ? ? 1 1 1 ? ? bmse000150 2 16 1 ? ? 6.371 ? ? ? 1 1 1 ? ? bmse000150 2 16 2 ? ? 6.350 ? ? ? 1 1 1 ? ? bmse000150 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 bmse000150 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 22123.8938053097 ? ? bmse000150 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 ? ? bmse000150 3 2 $software_4 ? ? bmse000150 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000150 3 2 ? ? bmse000150 3 3 ? ? bmse000150 3 4 ? ? bmse000150 3 5 ? ? bmse000150 3 6 ? ? bmse000150 3 7 ? ? bmse000150 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.38 ? Height bmse000150 3 2 1.85 ? Height bmse000150 3 3 4.55 ? Height bmse000150 3 4 11.74 ? Height bmse000150 3 5 2.25 ? Height bmse000150 3 6 4.91 ? Height bmse000150 3 7 12.50 ? Height bmse000150 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 178.9080 ? ? ? ? bmse000150 3 2 1 159.8180 ? ? ? ? bmse000150 3 3 1 143.5246 ? ? ? ? bmse000150 3 4 1 132.2994 ? ? ? ? bmse000150 3 5 1 130.1932 ? ? ? ? bmse000150 3 6 1 124.1229 ? ? ? ? bmse000150 3 7 1 118.5321 ? ? ? ? bmse000150 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 178.9080 ? ? ? 1 1 1 ? ? bmse000150 3 2 1 ? ? 159.8180 ? ? ? 1 1 1 ? ? bmse000150 3 3 1 ? ? 143.5246 ? ? ? 1 1 1 ? ? bmse000150 3 4 1 ? ? 132.2994 ? ? ? 1 1 1 ? ? bmse000150 3 5 1 ? ? 130.1932 ? ? ? 1 1 1 ? ? bmse000150 3 6 1 ? ? 124.1229 ? ? ? 1 1 1 ? ? bmse000150 3 7 1 ? ? 118.5321 ? ? ? 1 1 1 ? ? bmse000150 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000150 3 2 ? ? bmse000150 3 3 ? ? bmse000150 3 4 ? ? bmse000150 3 5 ? ? bmse000150 3 6 ? ? bmse000150 3 7 ? ? bmse000150 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 12.716 ? Height bmse000150 3 2 15.872 ? Height bmse000150 3 3 38.617 ? Height bmse000150 3 4 105.137 ? Height bmse000150 3 5 19.869 ? Height bmse000150 3 6 41.149 ? Height bmse000150 3 7 112.210 ? Height bmse000150 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 178.934 ? bmse000150 3 2 1 159.843 ? bmse000150 3 3 1 143.543 ? bmse000150 3 4 1 132.324 ? bmse000150 3 5 1 130.218 ? bmse000150 3 6 1 124.147 ? bmse000150 3 7 1 118.557 ? bmse000150 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 bmse000150 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 22123.8938053097 ? ? bmse000150 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000150 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000150 4 2 ? ? bmse000150 4 3 ? ? bmse000150 4 4 ? ? bmse000150 4 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 4.90 ? Height bmse000150 4 2 11.86 ? Height bmse000150 4 3 5.19 ? Height bmse000150 4 4 11.21 ? Height bmse000150 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 143.5267 ? ? ? ? bmse000150 4 2 1 132.3008 ? ? ? ? bmse000150 4 3 1 124.1252 ? ? ? ? bmse000150 4 4 1 118.5345 ? ? ? ? bmse000150 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 143.5267 ? ? ? 1 1 1 ? ? bmse000150 4 2 1 ? ? 132.3008 ? ? ? 1 1 1 ? ? bmse000150 4 3 1 ? ? 124.1252 ? ? ? 1 1 1 ? ? bmse000150 4 4 1 ? ? 118.5345 ? ? ? 1 1 1 ? ? bmse000150 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 bmse000150 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 22123.8938053097 ? ? bmse000150 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000150 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000150 5 2 ? ? bmse000150 5 3 ? ? bmse000150 5 4 ? ? bmse000150 5 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 3.47 ? Height bmse000150 5 2 8.50 ? Height bmse000150 5 3 3.69 ? Height bmse000150 5 4 8.12 ? Height bmse000150 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 143.5271 ? ? ? ? bmse000150 5 2 1 132.3010 ? ? ? ? bmse000150 5 3 1 124.1252 ? ? ? ? bmse000150 5 4 1 118.5344 ? ? ? ? bmse000150 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 143.5271 ? ? ? 1 1 1 ? ? bmse000150 5 2 1 ? ? 132.3010 ? ? ? 1 1 1 ? ? bmse000150 5 3 1 ? ? 124.1252 ? ? ? 1 1 1 ? ? bmse000150 5 4 1 ? ? 118.5344 ? ? ? 1 1 1 ? ? bmse000150 5 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000150 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000150 6 2 C 13 "Full C" ? 22123.8938053097 ? ? bmse000150 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000150 6 3 $software_3 ? ? bmse000150 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000150 6 2 ? ? bmse000150 6 3 ? ? bmse000150 6 4 ? ? bmse000150 6 5 ? ? bmse000150 6 6 ? ? bmse000150 6 7 ? ? bmse000150 6 8 ? ? bmse000150 6 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 6.499201e+08 ? Height bmse000150 6 1 4.220747e+09 ? Volume bmse000150 6 2 6.307999e+08 ? Height bmse000150 6 2 4.003246e+09 ? Volume bmse000150 6 3 3.314844e+08 ? Height bmse000150 6 3 1.470073e+09 ? Volume bmse000150 6 4 3.456087e+08 ? Height bmse000150 6 4 1.537082e+09 ? Volume bmse000150 6 5 5.287077e+08 ? Height bmse000150 6 5 3.673132e+09 ? Volume bmse000150 6 6 5.209039e+08 ? Height bmse000150 6 6 3.756938e+09 ? Volume bmse000150 6 7 2.902253e+08 ? Height bmse000150 6 7 1.638683e+09 ? Volume bmse000150 6 8 3.126873e+08 ? Height bmse000150 6 8 1.279046e+09 ? Volume bmse000150 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 132.308 ? ? 2.429 ? bmse000150 6 1 2 7.516 ? ? 2.724 ? bmse000150 6 2 1 132.307 ? ? 2.369 ? bmse000150 6 2 2 7.495 ? ? 3.000 ? bmse000150 6 3 1 143.525 ? ? 2.246 ? bmse000150 6 3 2 7.358 ? ? 2.617 ? bmse000150 6 4 1 143.525 ? ? 2.221 ? bmse000150 6 4 2 7.318 ? ? 2.694 ? bmse000150 6 5 1 118.535 ? ? 2.449 ? bmse000150 6 5 2 6.919 ? ? 2.824 ? bmse000150 6 6 1 118.538 ? ? 2.489 ? bmse000150 6 6 2 6.899 ? ? 2.839 ? bmse000150 6 7 1 124.127 ? ? 2.742 ? bmse000150 6 7 2 6.390 ? ? 2.426 ? bmse000150 6 8 1 124.128 ? ? 2.601 ? bmse000150 6 8 2 6.349 ? ? 2.449 ? bmse000150 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 132.308 ? ? ? 1 1 1 ? ? bmse000150 6 1 2 ? ? 7.516 ? ? ? 1 1 1 ? ? bmse000150 6 2 1 ? ? 132.307 ? ? ? 1 1 1 ? ? bmse000150 6 2 2 ? ? 7.495 ? ? ? 1 1 1 ? ? bmse000150 6 3 1 ? ? 143.525 ? ? ? 1 1 1 ? ? bmse000150 6 3 2 ? ? 7.358 ? ? ? 1 1 1 ? ? bmse000150 6 4 1 ? ? 143.525 ? ? ? 1 1 1 ? ? bmse000150 6 4 2 ? ? 7.318 ? ? ? 1 1 1 ? ? bmse000150 6 5 1 ? ? 118.535 ? ? ? 1 1 1 ? ? bmse000150 6 5 2 ? ? 6.919 ? ? ? 1 1 1 ? ? bmse000150 6 6 1 ? ? 118.538 ? ? ? 1 1 1 ? ? bmse000150 6 6 2 ? ? 6.899 ? ? ? 1 1 1 ? ? bmse000150 6 7 1 ? ? 124.127 ? ? ? 1 1 1 ? ? bmse000150 6 7 2 ? ? 6.390 ? ? ? 1 1 1 ? ? bmse000150 6 8 1 ? ? 124.128 ? ? ? 1 1 1 ? ? bmse000150 6 8 2 ? ? 6.349 ? ? ? 1 1 1 ? ? bmse000150 6 stop_ save_