Dataset

1_NMR_DMSO-d6-1[10]

Chemical Information

molecular Image
InChI InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
SMILES CC(C)=CCC1=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C(O)C=C1O
InChI Key YGCCASGFIOIXIN-UHFFFAOYSA-N
Molecular Formula C20H18O5
Exact Mass 338.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p55.s289.d1682
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1682
Version
Author Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D, Fischer TG (Data Curator).
Maintainer
Language english
MetadataPublished 2024-01-16T10:27:41.000000Z
Related Molecule
  • 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-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 : Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP)

    Temperature : 294.9201 K

    magnetic field strength : 9.40238863211055 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 20.0153583245945

    number of data points : 300 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:185842 chebi
    LMPK12050196 lipidmaps
    CHEMBL3616491 chembl
    31083055 surechembl
    757741 surechembl
    5317480 pubchem
    S5W46B3BUM fdasrs
    PD166546 probes_and_drugs
    HMDB0038902 hmdb
    Molport-001-740-595 molport
    The data in this table is sourced from UniChem at EBI.