Dataset

3_NMR_DMSO-d6-1[114]

Chemical Information

molecular Image
InChI InChI=1S/C21H20O6/c1-11(2)4-6-13-15(22)9-17(24)19-20(25)14(10-27-21(13)19)12-5-7-18(26-3)16(23)8-12/h4-5,7-10,22-24H,6H2,1-3H3
SMILES COC1=CC=C(C2=COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)C=C1O
InChI Key BUASMDFAABXGMH-UHFFFAOYSA-N
Molecular Formula C21H20O6
Exact Mass 368.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p55.s284.d1666
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1666
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-(3-hydroxy-4-methoxyphenyl)-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 : 297.9939 K

    magnetic field strength : 9.40238863211055 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 20.0153583245945

    number of data points : 26 points

    relaxation time measurement : 40 seconds

    Data-Source Molecule ID Data-Source
    168272507 PubChem
    CHEMBL5174986 ChEMBL
    The data in this table is sourced from UniChem at EBI.