Dataset

7_NMR_Methanol-d4-1.hsqc

Chemical Information

molecular Image
InChI InChI=1S/C21H22O7/c1-21(2,26)7-6-12-14(22)9-16(24)18-19(25)13(10-28-20(12)18)11-4-5-17(27-3)15(23)8-11/h4-5,8-10,22-24,26H,6-7H2,1-3H3
SMILES COC1=CC=C(C2=COC3=C(CCC(C)(C)O)C(O)=CC(O)=C3C2=O)C=C1O
InChI Key NTQLDHPJSKJOIB-UHFFFAOYSA-N
Molecular Formula C21H22O7
Exact Mass 386.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p55.s293.d1702
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1702
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
  • 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-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 : 7 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    168297568 PubChem
    CHEMBL5205250 ChEMBL
    The data in this table is sourced from UniChem at EBI.