Dataset

Catechin annotated NMR 400 MHz DMSOd6 data[HMBC.jdx]

NMR data for Catechin Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra

https://doi.org/10.7910/DVN/LTPMJH, 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+/m0/s1
SMILES OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O)=C1
InChI Key PFTAWBLQPZVEMU-DZGCQCFKSA-N
Molecular Formula C15H14O6
Exact Mass 290.270 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s211.d1117
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1117
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,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB14086 drugbank
    CHEBI:15600 chebi
    LMPK12020001 lipidmaps
    KXN rcsb_pdb
    CHEMBL311498 chembl
    19741 surechembl
    29357144 surechembl
    29360363 surechembl
    30427390 surechembl
    9064 pubchem
    5J4Y243W61 fdasrs
    8R1V1STN48 fdasrs
    KXN pdbe
    PD002153 probes_and_drugs
    LUXWOR CCDC
    107792 brenda
    11219 brenda
    12489 brenda
    125926 brenda
    135214 brenda
    1437 brenda
    172016 brenda
    225101 brenda
    237754 brenda
    2453 brenda
    265486 brenda
    HMDB0002780 hmdb
    DTXSID001349029 comptox
    DTXSID3022322 comptox
    Molport-001-740-277 molport
    629 drugcentral
    23416 bindingdb
    60836 bindingdb
    The data in this table is sourced from UniChem at EBI.