Dataset

Catechin annotated NMR 400 MHz DMSOd6 data.hsqc

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.d1118
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1118
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    • Field Value
    Measurement Technique heteronuclear single quantum 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 : hsqc_dec_en.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
    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
    Molport-001-740-277 molport
    629 drugcentral
    23416 bindingdb
    60836 bindingdb
    The data in this table is sourced from UniChem at EBI.