Dataset

(-)-Epigallocatechin gallate 400 MHz in DMSOd6 NMR data[Epigallocatechin-3-O-gallate_3140ug200uL_DMSOd6_COSY_400MHz_Jeol.jdf]

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.d1041
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1041
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 2d
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

    Spectral Width : [13.761894815973884, 11.000800429903302]

    number of data points : 5120 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL297453 ChEMBL
    C09731 KEGG Ligand
    12014693 PubChem: Drugs of the Future
    KDH PDBe
    SAM001247031 NIH Clinical Collection
    4806 ChEBI
    LMPK12030005 LipidMaps
    DTXSID1029889 EPA CompTox Dashboard
    HY-13653 MedChemExpress
    EPIGALLOCATECHIN GALLATE rxnorm
    7002 Guide to Pharmacology
    50070942 BindingDB
    J134.058A Nikkaji
    MCULE-3341525983 Mcule
    FONGAT CCDC
    257141 Brenda
    9591 Brenda
    217248 Brenda
    65064 PubChem
    60021287 NMRShiftDB
    PD002148 ProbesDrugs
    259882 Brenda
    BQM438CTEL FDA SRS
    14906885 PubChem: Thomson Pharma
    989-51-5 ACToR
    863-65-0 ACToR
    (-)-Epigallocatechin-gallate Selleck
    14882390 PubChem: Thomson Pharma
    LSM-5661 LINCS
    515572 eMolecules
    MCULE-7760530136 Mcule
    SCHEMBL35258 SureChEMBL
    ZINC000003870412 ZINC
    CB2227188 ChemicalBook
    DB12116 DrugBank
    HMDB0003153 Human Metabolome Database
    166004 Brenda
    2607 Brenda
    54407 Brenda
    1889 Brenda
    67731 Brenda
    6836 Brenda
    135272 Brenda
    1234 Brenda
    108981 Brenda
    144225 Brenda
    2518 Brenda
    3428 Brenda
    MTBLC4806 Metabolights
    The data in this table is sourced from UniChem at EBI.