Dataset

(-)-Epigallocatechin gallate 400 MHz in DMSOd6 NMR data[Epigallocatechin-3-O-gallate_3140ug200uL_DMSOd6_1HNMR_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.d1039
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1039
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
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    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : proton.jxp

    Spectral Width :

    number of data points : 104858 points

    relaxation time measurement : seconds

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    DB12116 drugbank
    CHEBI:4806 chebi
    LMPK12030005 lipidmaps
    EGG rcsb_pdb
    KDH rcsb_pdb
    CHEMBL297453 chembl
    30014282 surechembl
    35258 surechembl
    65064 pubchem
    KDH pdbe
    PD002148 probes_and_drugs
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    1234 brenda
    135272 brenda
    144225 brenda
    166004 brenda
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    Molport-001-741-358 molport
    50070942 bindingdb
    The data in this table is sourced from UniChem at EBI.