Dataset

4_NMR_Methanol-d4-1[60]

Chemical Information

molecular Image
InChI InChI=1S/C20H20O6/c1-20(2,25)8-7-13-15(22)9-16(23)17-18(24)14(10-26-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-23,25H,7-8H2,1-2H3
SMILES CC(C)(O)CCC1=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C(O)C=C1O
InChI Key ZKEHDQGXEYXKFI-UHFFFAOYSA-N
Molecular Formula C20H20O6
Exact Mass 356.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p55.s283.d1656
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1656
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-8-(3-hydroxy-3-methylbutyl)-3-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    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 : 56 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5172980 ChEMBL
    5378202 PubChem
    70019883 NMRShiftDB
    ZINC000014819522 ZINC
    The data in this table is sourced from UniChem at EBI.