Dataset

YAC_3P (Compound 19) Isoliquiritigenin.cosy

A secondary metabolite determined by NMR spectroscopic, mass spectrometric, and single-crystal X-ray diffractometric analyses.

Chemical Info

molecular Image
InChI InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H
SMILES O=C(C=CC1=CC=C(O)C=C1)C1=C(O)C=C(O)C=C1
InChI Key DXDRHHKMWQZJHT-UHFFFAOYSA-N
Molecular Formula C15H12O4
Exact Mass 256.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s439.d2269
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2269
Version
Author Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A.
Maintainer
Language english
MetadataCreated 2024-04-22T16:07:23.233896
MetadataModified 2024-09-23T09:31:49.981438
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : CD3CN

acquisition nucleus : ['1H', '1H']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001

Temperature : 297.9995 K

magnetic field strength : 18.790826226708365 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : cosygpqf

Spectral Width : [20.0303046547585, 20.0303046547585]

number of data points : 3 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
PD055486 ProbesDrugs
425 PubChem
CHEMBL3183256 ChEMBL
MCULE-2961278599 Mcule
94010 ChEBI
45233 Brenda
The data in this table is sourced from UniChem at EBI.