Dataset

sinensetin.hmbc

Chemical Information

molecular Image
InChI InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
SMILES COC1=C(OC)C=C(C2=CC(=O)C3=C(C=C(OC)C(OC)=C3OC)O2)C=C1
InChI Key LKMNXYDUQXAUCZ-UHFFFAOYSA-N
Molecular Formula C20H20O7
Exact Mass 372.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p29.s182.d777
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D777
Version
Author Katrin Steinke, Elena Jose, Dieter Sicker, Hans-Ullrich Siehl, Klaus-Peter Zeller, Prof. Dr. Stefan Berger
Maintainer
Language english
MetadataPublished 2023-12-21 14:12:48
Related Molecule
  • 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxychromen-4-one
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001

    Temperature : 298 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf

    Spectral Width : [8.97790392555751, 200.185272413218]

    number of data points : 4 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    C10186 KEGG Ligand
    CHEMBL226507 ChEMBL
    20237348 NMRShiftDB
    J94.519F Nikkaji
    ZINC000001531698 ZINC
    LMPK12111250 LipidMaps
    DTXSID60177626 EPA CompTox Dashboard
    50338975 BindingDB
    9159 ChEBI
    HY-N0297 MedChemExpress
    240LNZ51AT FDA SRS
    145659 PubChem
    PD000900 ProbesDrugs
    LSM-3903 LINCS
    14779639 PubChem: Thomson Pharma
    2306-27-6 ACToR
    SCHEMBL621101 SureChEMBL
    1936007 eMolecules
    CB8237507 ChemicalBook
    HMDB0036633 Human Metabolome Database
    MTBLC9159 Metabolights
    The data in this table is sourced from UniChem at EBI.