Dataset

6_NMR_Methanol-d4-1[81]

Chemical Information

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

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p55.s278.d1632
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1632
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-(4-hydroxy-3-methoxyphenyl)-8-(3-hydroxy-3-methylbutyl)chromen-4-one
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : ['13C']

    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 : 9.400385753004025 Tesla

    number of scans : 1400 scans

    nuclear magnetic resonance pulse sequence : udeft

    Spectral Width : 238.773764433498

    number of data points : 177 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5180194 ChEMBL
    168275539 PubChem
    The data in this table is sourced from UniChem at EBI.