Dataset

Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_HMBC_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.d848
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D848
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 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
    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
    113944 bindingdb
    1467341 bindingdb
    1467352 bindingdb
    183484 bindingdb
    201151 bindingdb
    40486 bindingdb
    408698 bindingdb
    410465 bindingdb
    417585 bindingdb
    417596 bindingdb
    417607 bindingdb
    50023637 bindingdb
    50068525 bindingdb
    50200321 bindingdb
    50244496 bindingdb
    50404220 bindingdb
    50405745 bindingdb
    50405754 bindingdb
    50436170 bindingdb
    50436187 bindingdb
    50436218 bindingdb
    50447935 bindingdb
    50504213 bindingdb
    50558185 bindingdb
    50572474 bindingdb
    50613072 bindingdb
    50632889 bindingdb
    50701926 bindingdb
    50701940 bindingdb
    50714333 bindingdb
    50832686 bindingdb
    50905797 bindingdb
    50908637 bindingdb
    50908638 bindingdb
    50908639 bindingdb
    50908640 bindingdb
    50908641 bindingdb
    50908642 bindingdb
    50908643 bindingdb
    50908644 bindingdb
    50908645 bindingdb
    50908646 bindingdb
    50908647 bindingdb
    50908648 bindingdb
    50926372 bindingdb
    50926376 bindingdb
    50956342 bindingdb
    50974694 bindingdb
    51053687 bindingdb
    51053688 bindingdb
    51053689 bindingdb
    51053690 bindingdb
    51075166 bindingdb
    51075174 bindingdb
    51127666 bindingdb
    51136803 bindingdb
    51136838 bindingdb
    51140269 bindingdb
    51168480 bindingdb
    51168484 bindingdb
    51168485 bindingdb
    51169396 bindingdb
    51170793 bindingdb
    51171890 bindingdb
    51171897 bindingdb
    51180817 bindingdb
    51181598 bindingdb
    51183401 bindingdb
    51191723 bindingdb
    51196149 bindingdb
    51321037 bindingdb
    51321044 bindingdb
    51368214 bindingdb
    51436792 bindingdb
    51509589 bindingdb
    51517100 bindingdb
    57725 bindingdb
    61075 bindingdb
    6562 bindingdb
    77166 bindingdb
    Molport-000-742-954 molport
    The data in this table is sourced from UniChem at EBI.