Dataset

(-)-Epigallocatechin gallate 400 MHz in DMSOd6 NMR data[Epigallocatechin-3-O-gallate_3140ug200uL_DMSOd6_COSY_400MHz_JDX.jdx]

NMR data of (-)-epigallocatechin gallate in DMSOd6. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with Royal Probe) (2019-10-06)

https://doi.org/10.7910/DVN/7EGH5T, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
SMILES O=C(O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
InChI Key WMBWREPUVVBILR-WIYYLYMNSA-N
Molecular Formula C22H18O11
Exact Mass 458.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s206.d1045
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1045
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB12116 drugbank
    CHEBI:4806 chebi
    LMPK12030005 lipidmaps
    EGG rcsb_pdb
    KDH rcsb_pdb
    CHEMBL297453 chembl
    30014282 surechembl
    35258 surechembl
    65064 pubchem
    PD002148 probes_and_drugs
    FONGAT CCDC
    108981 brenda
    1234 brenda
    135272 brenda
    144225 brenda
    166004 brenda
    185737 brenda
    1889 brenda
    217248 brenda
    2518 brenda
    257141 brenda
    259882 brenda
    2607 brenda
    265139 brenda
    3428 brenda
    54407 brenda
    67731 brenda
    6836 brenda
    9591 brenda
    BQM438CTEL fdasrs
    HMDB0003153 hmdb
    100482 bindingdb
    1451550 bindingdb
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    50533517 bindingdb
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    50731583 bindingdb
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    50780471 bindingdb
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    51540188 bindingdb
    98793 bindingdb
    Molport-001-741-358 molport
    The data in this table is sourced from UniChem at EBI.