Dataset

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

NMR data for Curcumin 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/SKGKLL, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
SMILES COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI Key VFLDPWHFBUODDF-FCXRPNKRSA-N
Molecular Formula C21H20O6
Exact Mass 368.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s190.d858
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D858
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
  • (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
    • 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
    DB11672 drugbank
    CHEBI:3962 chebi
    CC9 rcsb_pdb
    CHEMBL140 chembl
    13521974 surechembl
    8440 surechembl
    969516 pubchem
    IT942ZTH98 fdasrs
    CC9 pdbe
    PD011359 probes_and_drugs
    QUMDIN CCDC
    14060 brenda
    226236 brenda
    696 brenda
    HMDB0002269 hmdb
    DTXSID8031077 comptox
    NCT00027495 clinicaltrials
    NCT00094445 clinicaltrials
    NCT00099710 clinicaltrials
    NCT00118989 clinicaltrials
    NCT00164749 clinicaltrials
    NCT00192842 clinicaltrials
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    NCT00295035 clinicaltrials
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    NCT01001637 clinicaltrials
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    NCT05947513 clinicaltrials
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    NCT06029023 clinicaltrials
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    NCT06053411 clinicaltrials
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    NCT06359665 clinicaltrials
    NCT06470061 clinicaltrials
    Molport-001-763-682 molport
    50140172 bindingdb
    The data in this table is sourced from UniChem at EBI.