Dataset

5_NMR_Methanol-d4-1.hsqc

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.d1678
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1678
Version
Author Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language english
MetadataPublished 2024-01-16 10:27:41
Related Molecule
  • 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)chromen-4-one
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP)

    Temperature : 295.125 K

    irradiation frequency : 400.33 MHz , 100.663058566 MHz

    magnetic field strength : 9.40238863211055 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : 13.0100193387127 , 170.091033599436

    number of data points : 5 points

    relaxation time measurement : 1.5 seconds

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