Dataset

Curcumin annotated NMR 400 MHz DMSOd6 data[COSY.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.d856
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D856
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', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

    Spectral Width : [13.761894815973884, 11.000800429903302]

    number of data points : 5120 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    12013839 PubChem: Drugs of the Future
    CHEMBL140 ChEMBL
    3962 ChEBI
    CB3167375 ChemicalBook
    CC9 PDBe
    226236 Brenda
    MTBLC3962 Metabolights
    J1.391.353F Nikkaji
    DTXSID8031077 EPA CompTox Dashboard
    LSM-43083 LINCS
    QUMDIN CCDC
    J5.762B Nikkaji
    7000 Guide to Pharmacology
    494487 eMolecules
    15845-47-3 ACToR
    8024-37-1 ACToR
    458-37-7 ACToR
    IT942ZTH98 FDA SRS
    969516 PubChem
    PD011359 ProbesDrugs
    14803853 PubChem: Thomson Pharma
    60024219 NMRShiftDB
    ZINC000000899824 ZINC
    CB4183426 ChemicalBook
    3962 Rhea
    DB11672 DrugBank
    50140172 BindingDB
    HMDB0002269 Human Metabolome Database
    14060 Brenda
    696 Brenda
    SCHEMBL8440 SureChEMBL
    The data in this table is sourced from UniChem at EBI.