data_bmse000900 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000900 _Entry.Title L_phenylalanine _Entry.Version_type update _Entry.Submission_date 2012-02-23 _Entry.Accession_date 2012-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000900 _Entry.BMRB_internal_directory_name L_phenylalanine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000900 2 Mark Anderson M. E. bmse000900 3 John Markley J. L. bmse000900 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 bmse000900 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000900 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 . . 2012-02-23 2012-02-23 original BMRB 'Original spectra from BMRB' bmse000900 2 . . 2012-09-13 2012-02-23 update BMRB 'Added PubChem SID 144080902 to database loop' bmse000900 3 . . 2012-09-18 2012-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000900 4 . . 2012-10-17 2012-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000900 5 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000900 6 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000900 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000900 _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. bmse000900 1 2 T. Barrett T. ? bmse000900 1 3 D. Benson D. A. bmse000900 1 4 S. Bryant S. H. bmse000900 1 5 K. Canese K. ? bmse000900 1 6 V. Chetvenin V. ? bmse000900 1 7 D. Church D. M. bmse000900 1 8 M. DiCuccio M. ? bmse000900 1 9 R. Edgar R. ? bmse000900 1 10 S. Federhen S. ? bmse000900 1 11 L. Geer L. Y. bmse000900 1 12 W. Helmberg W. ? bmse000900 1 13 Y. Kapustin Y. ? bmse000900 1 14 D. Kenton D. L. bmse000900 1 15 O. Khovayko O. ? bmse000900 1 16 D. Lipman D. J. bmse000900 1 17 T. Madden T. L. bmse000900 1 18 D. Maglott D. R. bmse000900 1 19 J. Ostell J. ? bmse000900 1 20 K. Pruitt K. D. bmse000900 1 21 G. Schuler G. D. bmse000900 1 22 L. Schriml L. M. bmse000900 1 23 E. Sequeira E. ? bmse000900 1 24 S. Sherry S. T. bmse000900 1 25 K. Sirotkin K. ? bmse000900 1 26 A. Souvorov A. ? bmse000900 1 27 G. Starchenko G. ? bmse000900 1 28 T. Suzek T. O. bmse000900 1 29 R. Tatusov R. ? bmse000900 1 30 T. Tatusova T. A. bmse000900 1 31 L. Bagner L. ? bmse000900 1 32 E. Yaschenko E. ? bmse000900 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000900 _Assembly.ID 1 _Assembly.Name L-Phenylalanine _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 L_phenylalanine 1 $L_phenylalanine yes native no no bmse000900 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_phenylalanine _Entity.Sf_category entity _Entity.Sf_framecode L_phenylalanine _Entity.Entry_ID bmse000900 _Entity.ID 1 _Entity.Name L-phenylalanine _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 bmse000900 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 bmse000900 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $L_phenylalanine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000900 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 bmse000900 _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 $L_phenylalanine 'chemical synthesis' bmse000900 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 bmse000900 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Phenylalanine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H11 N O2' _Chem_comp.Formula_weight 165.1891400000 _Chem_comp.Formula_mono_iso_wt_nat 165.078978603 _Chem_comp.Formula_mono_iso_wt_13C 174.109172143 _Chem_comp.Formula_mono_iso_wt_15N 166.076013496 _Chem_comp.Formula_mono_iso_wt_13C_15N 175.1062070359 _Chem_comp.Image_file_name bmse000900.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000900.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 'Phenylalanine, L-' synonym bmse000900 1 '(S)-alpha-Aminohydrocinnamic acid' synonym bmse000900 1 (S)-Phenylalanine synonym bmse000900 1 'L-Alanine, 3-phenyl-' synonym bmse000900 1 Phenylalanine synonym bmse000900 1 3-Phenyl-L-alanine synonym bmse000900 1 'Phenylalanine (VAN)' synonym bmse000900 1 '(S)-alpha-Amino-beta-phenylpropionic acid' synonym bmse000900 1 'Phenylalaninum [Latin]' synonym bmse000900 1 'alpha-Aminohydrocinnamic acid, L-' synonym bmse000900 1 (L)-Phenylalanine synonym bmse000900 1 'alpha-Amino-beta-phenylpropionic acid, L-' synonym bmse000900 1 L-Phenylalanine synonym bmse000900 1 'Hydrocinnamic acid, alpha-amino-' synonym bmse000900 1 '2-Amino-3-phenylpropionic acid, L-' synonym bmse000900 1 '(S)-2-Amino-3-phenylpropanoic acid' synonym bmse000900 1 beta-Phenyl-L-alanine synonym bmse000900 1 'Alanine, 3-phenyl-' synonym bmse000900 1 '(S)-alpha-Amino-benzenepropanoic acid' synonym bmse000900 1 'Fenilalanina [Spanish]' synonym bmse000900 1 '(S)-2-Amino-3-phenylpropionic acid' synonym bmse000900 1 L-PHENYLALININE synonym bmse000900 1 'L-Alanine, phenyl-' synonym bmse000900 1 'Phenylalanine [USAN:INN:JAN]' synonym bmse000900 1 'L-Antibiotic FN 1636' synonym bmse000900 1 'beta-Phenylalnine, (-)-' synonym bmse000900 1 'Alanine, phenyl-, L-' synonym bmse000900 1 3-Phenylalanine synonym bmse000900 1 'Benzenepropanoic acid, alpha-amino-, (S)-' synonym bmse000900 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/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 ; INCHI na na bmse000900 1 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHI ALATIS 3.003 bmse000900 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 '(2S)-2-amino-3-phenyl-propanoic acid' IUPAC bmse000900 1 '(2S)-2-amino-3-phenyl-propanoic acid' IUPAC_TRADITIONAL bmse000900 1 '(2S)-2-amino-3-phenyl-propanoic acid' IUPAC_CAS bmse000900 1 '(2S)-2-amino-3-phenyl-propanoic acid' IUPAC_OPENEYE bmse000900 1 '(2S)-2-amino-3-phenyl-propanoic acid' IUPAC_SYSTEMATIC bmse000900 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CC=C(C=C1)C[C@@H](C(=O)O)N bmse000900 1 canonical C1=CC=C(C=C1)CC(C(=O)O)N bmse000900 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 C1 C 2.8660 -2.8100 1 bmse000900 1 C2 C 3.7321 -2.3100 2 bmse000900 1 C3 C 2.0000 -2.3100 3 bmse000900 1 C4 C 3.7321 -1.3100 4 bmse000900 1 C5 C 2.0000 -1.3100 5 bmse000900 1 C6 C 2.8660 0.1900 6 bmse000900 1 C7 C 2.8660 -0.8100 7 bmse000900 1 C8 C 3.7321 0.6900 8 bmse000900 1 C9 C 3.7321 1.6900 9 bmse000900 1 N10 N 4.5981 0.1900 10 bmse000900 1 O11 O 4.5981 2.1900 11 bmse000900 1 O12 O 2.8660 2.1900 12 bmse000900 1 H13 H 2.8660 -3.4300 13 bmse000900 1 H14 H 4.2690 -2.6200 14 bmse000900 1 H15 H 1.4631 -2.6200 15 bmse000900 1 H16 H 4.2690 -1.0000 16 bmse000900 1 H17 H 1.4631 -1.0000 17 bmse000900 1 H18 H 2.6540 0.7726 18 bmse000900 1 H19 H 2.2554 0.0823 19 bmse000900 1 H20 H 3.7321 0.0700 20 bmse000900 1 H21 H 5.1350 0.5000 21 bmse000900 1 H22 H 4.5981 -0.4300 22 bmse000900 1 H23 H 4.5981 2.8100 23 bmse000900 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 bmse000900 1 C2 C2 BMRB bmse000900 1 C3 C3 BMRB bmse000900 1 C4 C4 BMRB bmse000900 1 C5 C5 BMRB bmse000900 1 C6 C6 BMRB bmse000900 1 C7 C7 BMRB bmse000900 1 C8 C8 BMRB bmse000900 1 C9 C9 BMRB bmse000900 1 N10 N10 BMRB bmse000900 1 O11 O11 BMRB bmse000900 1 O12 O12 BMRB bmse000900 1 H13 H13 BMRB bmse000900 1 H14 H14 BMRB bmse000900 1 H15 H15 BMRB bmse000900 1 H16 H16 BMRB bmse000900 1 H17 H17 BMRB bmse000900 1 H18 H18 BMRB bmse000900 1 H19 H19 BMRB bmse000900 1 H20 H20 BMRB bmse000900 1 H21 H21 BMRB bmse000900 1 H22 H22 BMRB bmse000900 1 H23 H23 BMRB bmse000900 1 C1 C1 ALATIS bmse000900 1 C2 C2 ALATIS bmse000900 1 C3 C3 ALATIS bmse000900 1 C4 C4 ALATIS bmse000900 1 C5 C5 ALATIS bmse000900 1 C6 C6 ALATIS bmse000900 1 C7 C7 ALATIS bmse000900 1 C8 C8 ALATIS bmse000900 1 C9 C9 ALATIS bmse000900 1 N10 N10 ALATIS bmse000900 1 O11 O11 ALATIS bmse000900 1 O12 O12 ALATIS bmse000900 1 H13 H13 ALATIS bmse000900 1 H14 H14 ALATIS bmse000900 1 H15 H15 ALATIS bmse000900 1 H16 H16 ALATIS bmse000900 1 H17 H17 ALATIS bmse000900 1 H18 H18 ALATIS bmse000900 1 H19 H19 ALATIS bmse000900 1 H20 H20 ALATIS bmse000900 1 H21 H21 ALATIS bmse000900 1 H22 H22 ALATIS bmse000900 1 H23 H23 ALATIS bmse000900 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 DOUB C1 C2 bmse000900 1 2 covalent SING C1 C3 bmse000900 1 3 covalent SING C1 H13 bmse000900 1 4 covalent SING C2 C4 bmse000900 1 5 covalent SING C2 H14 bmse000900 1 6 covalent DOUB C3 C5 bmse000900 1 7 covalent SING C3 H15 bmse000900 1 8 covalent DOUB C4 C7 bmse000900 1 9 covalent SING C4 H16 bmse000900 1 10 covalent SING C5 C7 bmse000900 1 11 covalent SING C5 H17 bmse000900 1 12 covalent SING C6 C7 bmse000900 1 13 covalent SING C6 C8 bmse000900 1 14 covalent SING C6 H18 bmse000900 1 15 covalent SING C6 H19 bmse000900 1 16 covalent SING C8 C9 bmse000900 1 17 covalent SING C8 N10 bmse000900 1 18 covalent SING C8 H20 bmse000900 1 19 covalent SING C9 O11 bmse000900 1 20 covalent DOUB C9 O12 bmse000900 1 21 covalent SING N10 H21 bmse000900 1 22 covalent SING N10 H22 bmse000900 1 23 covalent SING O11 H23 bmse000900 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 144080902 sid L-Phenylalanine 'matching entry' bmse000900 1 no PubChem 149037 sid L-Phenylalanine 'matching entry' bmse000900 1 no PubChem 6140 cid L-Phenylalanine 'matching entry' bmse000900 1 no PubChem 3379 sid L-Phenylalanine 'matching entry' bmse000900 1 no KEGG C00079 'compound ID' L-Phenylalanine 'matching entry' bmse000900 1 no 'CAS Registry' 10549-09-4 'registry number' L-Phenylalanine 'matching entry' bmse000900 1 no 'CAS Registry' 3617-44-5 'registry number' L-Phenylalanine 'matching entry' bmse000900 1 no 'CAS Registry' 5297-02-9 'registry number' L-Phenylalanine 'matching entry' bmse000900 1 no 'CAS Registry' 63-91-2 'registry number' L-Phenylalanine 'matching entry' bmse000900 1 no 'CAS Registry' 673-06-3 'registry number' L-Phenylalanine 'matching entry' bmse000900 1 no 'CAS Registry' 67675-33-6 'registry number' L-Phenylalanine 'matching entry' bmse000900 1 no CHEBI 17295 ? L-Phenylalanine 'matching entry' bmse000900 1 no CCRIS 6767 ? L-Phenylalanine 'matching entry' bmse000900 1 no 'FEMA No.' 3585 ? L-Phenylalanine 'matching entry' bmse000900 1 no EINECS 200-568-1 ? L-Phenylalanine 'matching entry' bmse000900 1 no NSC 79477 ? L-Phenylalanine 'matching entry' bmse000900 1 no HSDB 1825 ? L-Phenylalanine 'matching entry' bmse000900 1 no PDB PHE 'Chemical Component' L-Phenylalanine 'matching entry' bmse000900 1 no PDB PHE_LFOH 'Chemical Component' L-Phenylalanine 'matching entry' bmse000900 1 no PDB PHE_LFZW 'Chemical Component' L-Phenylalanine 'matching entry' bmse000900 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 bmse000900 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000900 _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 L-Phenylalanine 'natural abundance' 1 $L_phenylalanine Solute 100 mM sigma/aldrich L-Phenylalanine bmse000900 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000900 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000900 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000900 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000900 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000900 _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 7.4 pH bmse000900 1 temperature 298 K bmse000900 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000900 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000900 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000900 1 Processing bmse000900 1 'Data analysis' bmse000900 1 'Peak picking' bmse000900 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000900 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000900 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000900 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000900 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000900 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000900 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000900 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000900 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000900 1 8 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000900 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000900 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000900 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000900 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000900 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000900 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000900 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000900 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000900 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000900 1 3 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000900 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000900 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000900 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000900 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000900 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000900 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000900 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000900 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000900 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000900 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000900 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000900 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000900 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000900 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000900 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 bmse000900 _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 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000900 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000900 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000900 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 9615.38461538462 bmse000900 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 bmse000900 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000900 1 2 bmse000900 1 3 bmse000900 1 4 bmse000900 1 5 bmse000900 1 6 bmse000900 1 7 bmse000900 1 8 bmse000900 1 9 bmse000900 1 10 bmse000900 1 11 bmse000900 1 12 bmse000900 1 13 bmse000900 1 14 bmse000900 1 15 bmse000900 1 16 bmse000900 1 17 bmse000900 1 18 bmse000900 1 19 bmse000900 1 20 bmse000900 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 5.02 Height bmse000900 1 2 14.50 Height bmse000900 1 3 11.85 Height bmse000900 1 4 5.31 Height bmse000900 1 5 6.95 Height bmse000900 1 6 2.06 Height bmse000900 1 7 15.00 Height bmse000900 1 8 12.63 Height bmse000900 1 9 5.79 Height bmse000900 1 10 6.83 Height bmse000900 1 11 7.16 Height bmse000900 1 12 6.34 Height bmse000900 1 13 5.46 Height bmse000900 1 14 5.57 Height bmse000900 1 15 7.55 Height bmse000900 1 16 7.32 Height bmse000900 1 17 7.74 Height bmse000900 1 18 7.71 Height bmse000900 1 19 5.91 Height bmse000900 1 20 5.58 Height bmse000900 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 7.4259 bmse000900 1 2 1 7.4141 bmse000900 1 3 1 7.4015 bmse000900 1 4 1 7.3740 bmse000900 1 5 1 7.3620 bmse000900 1 6 1 7.3496 bmse000900 1 7 1 7.3198 bmse000900 1 8 1 7.3079 bmse000900 1 9 1 3.9889 bmse000900 1 10 1 3.9801 bmse000900 1 11 1 3.9757 bmse000900 1 12 1 3.9670 bmse000900 1 13 1 3.2865 bmse000900 1 14 1 3.2778 bmse000900 1 15 1 3.2623 bmse000900 1 16 1 3.2536 bmse000900 1 17 1 3.1350 bmse000900 1 18 1 3.1219 bmse000900 1 19 1 3.1108 bmse000900 1 20 1 3.0977 bmse000900 1 stop_ save_