Dataset

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

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.d1111
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1111
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 2d
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp

    Spectral Width : [13.761894815973884, 250.19477286470737]

    number of data points : 4096 points

    relaxation time measurement : 1.5 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
    137938 bindingdb
    138010 bindingdb
    139122 bindingdb
    139178 bindingdb
    139370 bindingdb
    139416 bindingdb
    141314 bindingdb
    141383 bindingdb
    413532 bindingdb
    413553 bindingdb
    413564 bindingdb
    417549 bindingdb
    42515 bindingdb
    50071091 bindingdb
    50071112 bindingdb
    50071134 bindingdb
    50071207 bindingdb
    50076524 bindingdb
    50076530 bindingdb
    50416208 bindingdb
    50646821 bindingdb
    50917222 bindingdb
    50917229 bindingdb
    50917236 bindingdb
    50917243 bindingdb
    50917250 bindingdb
    50917257 bindingdb
    50917264 bindingdb
    50917271 bindingdb
    50917278 bindingdb
    50917285 bindingdb
    50917292 bindingdb
    50917299 bindingdb
    50917306 bindingdb
    51036185 bindingdb
    51036194 bindingdb
    51090361 bindingdb
    51090371 bindingdb
    51092815 bindingdb
    51136799 bindingdb
    51136846 bindingdb
    51282465 bindingdb
    51282467 bindingdb
    51505022 bindingdb
    51505023 bindingdb
    51510188 bindingdb
    51510190 bindingdb
    Molport-001-740-277 molport
    629 drugcentral
    The data in this table is sourced from UniChem at EBI.