Dataset

(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one.proton

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/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-
SMILES COC1=C(O)C=CC(/C=C/C(=O)/C=C(O)/C=C/C2=CC=C(O)C(OC)=C2)=C1
InChI Key ZIUSSTSXXLLKKK-KOBPDPAPSA-N
Molecular Formula C21H20O6
Exact Mass 368.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s252.d1459
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1459
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001

    Temperature : 298 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg

    Spectral Width : 8.97790392555751

    number of data points : 4 points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    5281767 PubChem
    PD000922 ProbesDrugs
    14901787 PubChem: Thomson Pharma
    Curcumin Selleck
    curcumin Atlas
    5757222 eMolecules
    67707 Brenda
    ZINC000100067274 ZINC
    SCHEMBL242412 SureChEMBL
    10027206 NMRShiftDB
    CURCUMIN DailyMed
    CURCUMIN rxnorm
    E-100 clinicaltrials
    CURCUMIN clinicaltrials
    E 100 clinicaltrials
    BINMEQ CCDC
    191758 BindingDB
    J755.635G Nikkaji
    J845.469H Nikkaji
    J3.265.608K Nikkaji
    CHEMBL116438 ChEMBL
    C10443 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.