Dataset

Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_13CNMR_400MHz_Jeol.jdf]

NMR data of caffeic acid 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/4U11FG, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
SMILES O=C(O)/C=C/C1=CC(O)=C(O)C=C1
InChI Key QAIPRVGONGVQAS-DUXPYHPUSA-N
Molecular Formula C9H8O4
Exact Mass 180.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s189.d844
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D844
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
  • (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 4096 scans

    nuclear magnetic resonance pulse sequence : carbon.jxp

    Spectral Width : 314.0070760448474

    number of data points : 32768 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB01880 drugbank
    CHEBI:16433 chebi
    DHC rcsb_pdb
    CHEMBL145 chembl
    23358 surechembl
    29353048 surechembl
    689043 pubchem
    U2S3A33KVM fdasrs
    PD000777 probes_and_drugs
    FESNOG CCDC
    10495 brenda
    109669 brenda
    11723 brenda
    12328 brenda
    12329 brenda
    1276 brenda
    166229 brenda
    186456 brenda
    202162 brenda
    426 brenda
    HMDB0001964 hmdb
    Molport-000-742-954 molport
    4375 bindingdb
    The data in this table is sourced from UniChem at EBI.