Dataset

(-)-Epicatechin 400 MHz in DMSOd6 NMR data[EpiCatechin_2880ug200uL_DMSOd6_1H_400MHz_Jeol.jdf]

NMR data of epicatechin 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 SuperCOOL Probe) (2019-10-06)

https://doi.org/10.7910/DVN/ZZP5V0, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
SMILES OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C=C3)OC2=C1
InChI Key PFTAWBLQPZVEMU-UKRRQHHQSA-N
Molecular Formula C15H14O6
Exact Mass 290.270 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s192.d877
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D877
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)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 3448

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 64 scans

    nuclear magnetic resonance pulse sequence : single_pulse_dec

    Spectral Width : 18.74521883806515

    number of data points : 65536 points

    relaxation time measurement : 60 seconds

    Data-Source Molecule ID Data-Source
    DB12039 drugbank
    CHEBI:90 chebi
    LMPK12020003 lipidmaps
    28E rcsb_pdb
    CHEMBL583912 chembl
    19412 surechembl
    29354531 surechembl
    30631563 surechembl
    72276 pubchem
    34PHS7TU43 fdasrs
    PD002152 probes_and_drugs
    COWHUR CCDC
    1846 brenda
    224987 brenda
    233966 brenda
    23425 brenda
    262779 brenda
    265136 brenda
    30120 brenda
    42738 brenda
    93808 brenda
    HMDB0001871 hmdb
    105702 bindingdb
    105827 bindingdb
    137997 bindingdb
    138911 bindingdb
    139287 bindingdb
    141371 bindingdb
    171940 bindingdb
    171976 bindingdb
    417532 bindingdb
    417540 bindingdb
    417550 bindingdb
    417562 bindingdb
    417570 bindingdb
    42516 bindingdb
    50071075 bindingdb
    50071077 bindingdb
    50076523 bindingdb
    50076529 bindingdb
    50734164 bindingdb
    50840301 bindingdb
    50859003 bindingdb
    50859006 bindingdb
    50870702 bindingdb
    50870737 bindingdb
    50870742 bindingdb
    50872398 bindingdb
    51071191 bindingdb
    51090360 bindingdb
    51090370 bindingdb
    51092814 bindingdb
    51186122 bindingdb
    51191711 bindingdb
    51368444 bindingdb
    51368460 bindingdb
    51483365 bindingdb
    51525587 bindingdb
    51525591 bindingdb
    Molport-001-740-232 molport
    The data in this table is sourced from UniChem at EBI.