Dataset

8_NMR_DMSO-d6-1.c13

Chemical Information

molecular Image
InChI InChI=1S/C20H18O6/c1-20(2,24)16-7-12-15(26-16)8-14(22)17-18(23)13(9-25-19(12)17)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-22,24H,7H2,1-2H3
SMILES CC(C)(O)C1CC2=C3OC=C(C4=CC=C(O)C=C4)C(=O)C3=C(O)C=C2O1
InChI Key GAYGJVDTHPROFS-UHFFFAOYSA-N
Molecular Formula C20H18O6
Exact Mass 354.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p55.s280.d1642
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1642
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-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-4-one
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    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 : 5 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    50543570 BindingDB
    CHEMBL4644455 ChEMBL
    J3.326.800I Nikkaji
    102366569 PubChem
    The data in this table is sourced from UniChem at EBI.