data_bmse011471 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011471 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011471 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011471 stop_ 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 Sridhar Sreeramulu S. . bmse011471 2 Christian Richter C. . bmse011471 3 Till Kuehn T. . bmse011471 4 Kamal Azzaoui K. . bmse011471 5 Marcel Blommers M. J.J. bmse011471 6 Rebecca 'Del Conte' R. . bmse011471 7 Marco Fragai M. . bmse011471 8 Nils Trieloff N. . bmse011471 9 Peter Schmieder P. . bmse011471 10 Marc Nazare M. . bmse011471 11 Edgar Specker E. . bmse011471 12 Vladimir Ivanov V. . bmse011471 13 Hartmut Oschkinat H. . bmse011471 14 Lucia Banci L. . bmse011471 15 Harald Schwalbe H. . bmse011471 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011471 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011471 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 11 bmse011471 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 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011471 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011471.sdf sdf na 'Structure Definition File' bmse011471 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011471 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 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 Sridhar Sreeramulu S. . bmse011471 1 2 Christian Richter C. . bmse011471 1 3 Till Kuehn T. . bmse011471 1 4 Kamal Azzaoui K. . bmse011471 1 5 Marcel Blommers M. J.J. bmse011471 1 6 Rebecca 'Del Conte' R. . bmse011471 1 7 Marco Fragai M. . bmse011471 1 8 Nils Trieloff N. . bmse011471 1 9 Peter Schmieder P. . bmse011471 1 10 Marc Nazare M. . bmse011471 1 11 Edgar Specker E. . bmse011471 1 12 Vladimir Ivanov V. . bmse011471 1 13 Hartmut Oschkinat H. . bmse011471 1 14 Lucia Banci L. . bmse011471 1 15 Harald Schwalbe H. . bmse011471 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011471 _Assembly.ID 1 _Assembly.Name 2-(triazol-1-ylmethyl)piperidine;dihydrochloride _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na 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 Z1891776952 1 $entity_1 yes native no no bmse011471 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z1891776952 C1 C bmse011471 1 2 1 1 1 1 Z1891776952 C2 C bmse011471 1 3 1 1 1 1 Z1891776952 C3 C bmse011471 1 4 1 1 1 1 Z1891776952 C4 C bmse011471 1 5 1 1 1 1 Z1891776952 C5 C bmse011471 1 6 1 1 1 1 Z1891776952 C6 C bmse011471 1 7 1 1 1 1 Z1891776952 C7 C bmse011471 1 8 1 1 1 1 Z1891776952 C8 C bmse011471 1 9 1 1 1 1 Z1891776952 N9 N bmse011471 1 10 1 1 1 1 Z1891776952 N10 N bmse011471 1 11 1 1 1 1 Z1891776952 N11 N bmse011471 1 12 1 1 1 1 Z1891776952 N12 N bmse011471 1 13 1 1 1 1 Z1891776952 H13 H bmse011471 1 14 1 1 1 1 Z1891776952 H14 H bmse011471 1 15 1 1 1 1 Z1891776952 H15 H bmse011471 1 16 1 1 1 1 Z1891776952 H16 H bmse011471 1 17 1 1 1 1 Z1891776952 H17 H bmse011471 1 18 1 1 1 1 Z1891776952 H18 H bmse011471 1 19 1 1 1 1 Z1891776952 H19 H bmse011471 1 20 1 1 1 1 Z1891776952 H20 H bmse011471 1 21 1 1 1 1 Z1891776952 H21 H bmse011471 1 22 1 1 1 1 Z1891776952 H22 H bmse011471 1 23 1 1 1 1 Z1891776952 H23 H bmse011471 1 24 1 1 1 1 Z1891776952 H24 H bmse011471 1 25 1 1 1 1 Z1891776952 H25 H bmse011471 1 26 1 1 1 1 Z1891776952 H26 H bmse011471 1 27 1 1 1 1 Z1891776952 Cl27 Cl bmse011471 1 28 1 1 1 1 Z1891776952 H28 H bmse011471 1 29 1 1 1 1 Z1891776952 Cl29 Cl bmse011471 1 30 1 1 1 1 Z1891776952 H30 H bmse011471 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011471 _Entity.ID 1 _Entity.Name 2-(triazol-1-ylmethyl)piperidine;dihydrochloride _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z1891776952 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 239.14543999999984 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z1891776952 $chem_comp_1 bmse011471 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 bmse011471 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011471 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 bmse011471 _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 $entity_1 'chemical synthesis' bmse011471 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 bmse011471 _Chem_comp.ID Z1891776952 _Chem_comp.Provenance iNEXT _Chem_comp.Name 2-(triazol-1-ylmethyl)piperidine;dihydrochloride _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 14 _Chem_comp.InChI_code InChI=1S/C8H14N4.2ClH/c1-2-4-9-8(3-1)7-12-6-5-10-11-12;;/h5-6,8-9H,1-4,7H2;2*1H/t8-;;/m1../s1 _Chem_comp.Synonyms P5_G11 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C8H16Cl2N4 _Chem_comp.Formula_weight 239.14543999999984 _Chem_comp.Formula_mono_iso_wt_nat 238.075201892 _Chem_comp.Formula_mono_iso_wt_13C 246.10204059600002 _Chem_comp.Formula_mono_iso_wt_15N 242.06334146400002 _Chem_comp.Formula_mono_iso_wt_13C_15N 250.09018016800005 _Chem_comp.Image_file_name bmse011471.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011471.sdf _Chem_comp.Struct_file_format sdf 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 Cl.Cl.N1=NN(C=C1)CC2NCCCC2 SMILES Bruker_TopSpin_FBS na bmse011471 Z1891776952 Cl.Cl.c1cn(CC2CCCCN2)nn1 SMILES_CANONICAL RDKit 2017.09.3 bmse011471 Z1891776952 Cl.Cl.c1cn(CC2CCCCN2)nn1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011471 Z1891776952 Cl.Cl.c1cn(CC2CCCCN2)nn1 SMILES RDKit 2017.09.3 bmse011471 Z1891776952 C1CC[C@@H](NC1)Cn1nncc1.Cl.Cl SMILES_CANONICAL OpenBabel 2.3.2 bmse011471 Z1891776952 C1CC[C@@H](NC1)Cn1nncc1.Cl.Cl SMILES OpenBabel 2.3.2 bmse011471 Z1891776952 InChI=1S/C8H14N4.2ClH/c1-2-4-9-8(3-1)7-12-6-5-10-11-12;;/h5-6,8-9H,1-4,7H2;2*1H/t8-;;/m1../s1 InChI OpenBabel 2.3.2 bmse011471 Z1891776952 QIEOJMFDNWCCRH-YCBDHFTFSA-N InChI_KEY OpenBabel 2.3.2 bmse011471 Z1891776952 InChI=1S/C8H14N4.2ClH/c1-2-4-9-8(3-1)7-12-6-5-10-11-12;;/h5-6,8-9H,1-4,7H2;2*1H/t8-;;/m1../s1 InChI ALATIS na bmse011471 Z1891776952 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011471 Z1891776952 C2 C N 0 no 2 bmse011471 Z1891776952 C3 C N 0 no 3 bmse011471 Z1891776952 C4 C N 0 no 4 bmse011471 Z1891776952 C5 C N 0 yes 5 bmse011471 Z1891776952 C6 C N 0 yes 6 bmse011471 Z1891776952 C7 C N 0 no 7 bmse011471 Z1891776952 C8 C N 0 no 8 bmse011471 Z1891776952 N9 N N 0 no 9 bmse011471 Z1891776952 N10 N N 0 yes 10 bmse011471 Z1891776952 N11 N N 0 yes 11 bmse011471 Z1891776952 N12 N N 0 yes 12 bmse011471 Z1891776952 H13 H N 0 no 13 bmse011471 Z1891776952 H14 H N 0 no 14 bmse011471 Z1891776952 H15 H N 0 no 15 bmse011471 Z1891776952 H16 H N 0 no 16 bmse011471 Z1891776952 H17 H N 0 no 17 bmse011471 Z1891776952 H18 H N 0 no 18 bmse011471 Z1891776952 H19 H N 0 no 19 bmse011471 Z1891776952 H20 H N 0 no 20 bmse011471 Z1891776952 H21 H N 0 no 21 bmse011471 Z1891776952 H22 H N 0 no 22 bmse011471 Z1891776952 H23 H N 0 no 23 bmse011471 Z1891776952 H24 H N 0 no 24 bmse011471 Z1891776952 H25 H N 0 no 25 bmse011471 Z1891776952 H26 H N 0 no 26 bmse011471 Z1891776952 Cl27 Cl N 0 no 27 bmse011471 Z1891776952 H28 H N 0 no 28 bmse011471 Z1891776952 Cl29 Cl N 0 no 29 bmse011471 Z1891776952 H30 H N 0 no 30 bmse011471 Z1891776952 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C14 C1 bmse011471 Z1891776952 author C13 C2 bmse011471 Z1891776952 author C12 C3 bmse011471 Z1891776952 author C11 C4 bmse011471 Z1891776952 author C4 C5 bmse011471 Z1891776952 author C5 C6 bmse011471 Z1891776952 author C6 C7 bmse011471 Z1891776952 author C8 C8 bmse011471 Z1891776952 author N7 N9 bmse011471 Z1891776952 author N3 N10 bmse011471 Z1891776952 author N1 N11 bmse011471 Z1891776952 author N2 N12 bmse011471 Z1891776952 author H29 H13 bmse011471 Z1891776952 author H30 H14 bmse011471 Z1891776952 author H27 H15 bmse011471 Z1891776952 author H28 H16 bmse011471 Z1891776952 author H25 H17 bmse011471 Z1891776952 author H26 H18 bmse011471 Z1891776952 author H23 H19 bmse011471 Z1891776952 author H24 H20 bmse011471 Z1891776952 author H15 H21 bmse011471 Z1891776952 author H16 H22 bmse011471 Z1891776952 author H17 H23 bmse011471 Z1891776952 author H18 H24 bmse011471 Z1891776952 author H20 H25 bmse011471 Z1891776952 author H19 H26 bmse011471 Z1891776952 author Cl9 Cl27 bmse011471 Z1891776952 author H21 H28 bmse011471 Z1891776952 author Cl10 Cl29 bmse011471 Z1891776952 author H22 H30 bmse011471 Z1891776952 ALATIS C1 C1 bmse011471 Z1891776952 ALATIS C2 C2 bmse011471 Z1891776952 ALATIS C3 C3 bmse011471 Z1891776952 ALATIS C4 C4 bmse011471 Z1891776952 ALATIS C5 C5 bmse011471 Z1891776952 ALATIS C6 C6 bmse011471 Z1891776952 ALATIS C7 C7 bmse011471 Z1891776952 ALATIS C8 C8 bmse011471 Z1891776952 ALATIS N9 N9 bmse011471 Z1891776952 ALATIS N10 N10 bmse011471 Z1891776952 ALATIS N11 N11 bmse011471 Z1891776952 ALATIS N12 N12 bmse011471 Z1891776952 ALATIS H13 H13 bmse011471 Z1891776952 ALATIS H14 H14 bmse011471 Z1891776952 ALATIS H15 H15 bmse011471 Z1891776952 ALATIS H16 H16 bmse011471 Z1891776952 ALATIS H17 H17 bmse011471 Z1891776952 ALATIS H18 H18 bmse011471 Z1891776952 ALATIS H19 H19 bmse011471 Z1891776952 ALATIS H20 H20 bmse011471 Z1891776952 ALATIS H21 H21 bmse011471 Z1891776952 ALATIS H22 H22 bmse011471 Z1891776952 ALATIS H23 H23 bmse011471 Z1891776952 ALATIS H24 H24 bmse011471 Z1891776952 ALATIS H25 H25 bmse011471 Z1891776952 ALATIS H26 H26 bmse011471 Z1891776952 ALATIS Cl27 Cl27 bmse011471 Z1891776952 ALATIS H28 H28 bmse011471 Z1891776952 ALATIS Cl29 Cl29 bmse011471 Z1891776952 ALATIS H30 H30 bmse011471 Z1891776952 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent AROM C5 C6 yes N 1 bmse011471 Z1891776952 2 covalent AROM C5 N10 yes N 2 bmse011471 Z1891776952 3 covalent AROM C6 N12 yes N 3 bmse011471 Z1891776952 4 covalent AROM N10 N11 yes N 4 bmse011471 Z1891776952 5 covalent AROM N12 N11 yes N 5 bmse011471 Z1891776952 6 covalent SING C1 C3 no N 6 bmse011471 Z1891776952 7 covalent SING C1 H13 no N 7 bmse011471 Z1891776952 8 covalent SING C1 H14 no N 8 bmse011471 Z1891776952 9 covalent SING C2 C1 no N 9 bmse011471 Z1891776952 10 covalent SING C2 C4 no N 10 bmse011471 Z1891776952 11 covalent SING C2 H15 no N 11 bmse011471 Z1891776952 12 covalent SING C2 H16 no N 12 bmse011471 Z1891776952 13 covalent SING C3 C8 no N 13 bmse011471 Z1891776952 14 covalent SING C3 H17 no N 14 bmse011471 Z1891776952 15 covalent SING C3 H18 no N 15 bmse011471 Z1891776952 16 covalent SING C4 N9 no N 16 bmse011471 Z1891776952 17 covalent SING C4 H19 no N 17 bmse011471 Z1891776952 18 covalent SING C4 H20 no N 18 bmse011471 Z1891776952 19 covalent SING C5 H21 no N 19 bmse011471 Z1891776952 20 covalent SING C6 H22 no N 20 bmse011471 Z1891776952 21 covalent SING C7 N12 no N 21 bmse011471 Z1891776952 22 covalent SING C7 H23 no N 22 bmse011471 Z1891776952 23 covalent SING C7 H24 no N 23 bmse011471 Z1891776952 24 covalent SING C8 C7 no N 24 bmse011471 Z1891776952 25 covalent SING C8 H25 no N 25 bmse011471 Z1891776952 26 covalent SING N9 C8 no N 26 bmse011471 Z1891776952 27 covalent SING N9 H26 no N 27 bmse011471 Z1891776952 28 covalent SING Cl27 H28 no N 28 bmse011471 Z1891776952 29 covalent SING Cl29 H30 no N 29 bmse011471 Z1891776952 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011471 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z1891776952 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011471 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011471 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011471 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011471 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011471 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011471 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011471 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 bmse011471 _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 6.0 ? pH bmse011471 1 pressure 1 . atm bmse011471 1 temperature 298 0.1 K bmse011471 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011471 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011471 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011471 1 'peak picking' bmse011471 1 processing bmse011471 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011471 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 bmse011471 _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 $spectrometer_Bruker bmse011471 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011471 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011471 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011471 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011471 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011471 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011471 _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 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011471 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011471 _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.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011471 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_topspin bmse011471 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011471 1 2 bmse011471 1 3 bmse011471 1 4 bmse011471 1 5 bmse011471 1 6 bmse011471 1 7 bmse011471 1 8 bmse011471 1 9 bmse011471 1 10 bmse011471 1 11 bmse011471 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.6037 DMSO bmse011471 1 2 1 7.9838 s_1H bmse011471 1 3 1 4.6500 SUP bmse011471 1 4 1 2.7173 Imp2 bmse011471 1 5 1 2.9052 m_2H bmse011471 1 6 1 1.9291 d_2H bmse011471 1 7 1 7.7810 s_1H bmse011471 1 8 1 3.6345 m_2H bmse011471 1 9 1 3.3632 m_2H bmse011471 1 10 1 1.8261 m_4H bmse011471 1 11 1 1.4954 m_6H_Q1 bmse011471 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 1.8982 bmse011471 1 2 2 1 0.0000 bmse011471 1 3 3 1 0.0000 bmse011471 1 4 4 1 0.0000 bmse011471 1 5 5 1 5.7661 bmse011471 1 6 6 1 14.5252 bmse011471 1 7 7 1 0.0000 bmse011471 1 8 8 1 2.9222 bmse011471 1 9 9 1 7.3726 bmse011471 1 10 10 1 15.6806 bmse011471 1 11 11 1 5.0968 bmse011471 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011471 1 2 bmse011471 1 3 bmse011471 1 4 bmse011471 1 5 bmse011471 1 6 bmse011471 1 7 bmse011471 1 8 bmse011471 1 9 bmse011471 1 10 bmse011471 1 11 bmse011471 1 12 bmse011471 1 13 bmse011471 1 14 bmse011471 1 15 bmse011471 1 16 bmse011471 1 17 bmse011471 1 18 bmse011471 1 19 bmse011471 1 20 bmse011471 1 21 bmse011471 1 22 bmse011471 1 23 bmse011471 1 24 bmse011471 1 25 bmse011471 1 26 bmse011471 1 27 bmse011471 1 28 bmse011471 1 29 bmse011471 1 30 bmse011471 1 31 bmse011471 1 32 bmse011471 1 33 bmse011471 1 34 bmse011471 1 35 bmse011471 1 36 bmse011471 1 37 bmse011471 1 38 bmse011471 1 39 bmse011471 1 40 bmse011471 1 41 bmse011471 1 42 bmse011471 1 43 bmse011471 1 44 bmse011471 1 45 bmse011471 1 46 bmse011471 1 47 bmse011471 1 48 bmse011471 1 49 bmse011471 1 50 bmse011471 1 51 bmse011471 1 52 bmse011471 1 53 bmse011471 1 54 bmse011471 1 55 bmse011471 1 56 bmse011471 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 2.5974 bmse011471 1 2 1 2.6005 bmse011471 1 3 1 2.6036 bmse011471 1 4 1 2.6069 bmse011471 1 5 1 2.6100 bmse011471 1 6 1 7.9838 bmse011471 1 7 1 4.6500 bmse011471 1 8 1 2.7173 bmse011471 1 9 1 2.9293 bmse011471 1 10 1 2.9243 bmse011471 1 11 1 2.9078 bmse011471 1 12 1 2.9028 bmse011471 1 13 1 2.8862 bmse011471 1 14 1 2.8812 bmse011471 1 15 1 1.9170 bmse011471 1 16 1 1.9412 bmse011471 1 17 1 7.7810 bmse011471 1 18 1 3.6564 bmse011471 1 19 1 3.6493 bmse011471 1 20 1 3.6443 bmse011471 1 21 1 3.6372 bmse011471 1 22 1 3.6304 bmse011471 1 23 1 3.6251 bmse011471 1 24 1 3.6247 bmse011471 1 25 1 3.6179 bmse011471 1 26 1 3.6170 bmse011471 1 27 1 3.6126 bmse011471 1 28 1 3.3755 bmse011471 1 29 1 3.3537 bmse011471 1 30 1 3.3509 bmse011471 1 31 1 1.8523 bmse011471 1 32 1 1.8295 bmse011471 1 33 1 1.8000 bmse011471 1 34 1 1.5888 bmse011471 1 35 1 1.5822 bmse011471 1 36 1 1.5732 bmse011471 1 37 1 1.5672 bmse011471 1 38 1 1.5615 bmse011471 1 39 1 1.5501 bmse011471 1 40 1 1.5452 bmse011471 1 41 1 1.5395 bmse011471 1 42 1 1.5266 bmse011471 1 43 1 1.5219 bmse011471 1 44 1 1.5167 bmse011471 1 45 1 1.5059 bmse011471 1 46 1 1.5008 bmse011471 1 47 1 1.4958 bmse011471 1 48 1 1.4799 bmse011471 1 49 1 1.4757 bmse011471 1 50 1 1.4709 bmse011471 1 51 1 1.4645 bmse011471 1 52 1 1.4469 bmse011471 1 53 1 1.4280 bmse011471 1 54 1 1.4231 bmse011471 1 55 1 1.4078 bmse011471 1 56 1 1.4020 bmse011471 1 stop_ save_