Dataset

5_NMR_Methanol-d4-1[72]

Chemical Information

molecular Image
InChI InChI=1S/C20H20O7/c1-20(2,26)6-5-11-14(22)8-16(24)17-18(25)12(9-27-19(11)17)10-3-4-13(21)15(23)7-10/h3-4,7-9,21-24,26H,5-6H2,1-2H3
SMILES CC(C)(O)CCC1=C2OC=C(C3=CC=C(O)C(O)=C3)C(=O)C2=C(O)C=C1O
InChI Key QATXOFGLOAQGRT-UHFFFAOYSA-N
Molecular Formula C20H20O7
Exact Mass 372.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p55.s287.d1677
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1677
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
  • 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)chromen-4-one
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    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 : 1 scans

    nuclear magnetic resonance pulse sequence : cosygpmfqf

    Spectral Width : [8.67335982810018, 8.67335982810017]

    number of data points : 7 points

    relaxation time measurement : 1.332883 seconds

    Data-Source Molecule ID Data-Source
    167440510 PubChem
    CHEMBL5177554 ChEMBL
    The data in this table is sourced from UniChem at EBI.