Dataset

YAC_1Z (Compound 11) 6alpha-Hydroxymaackiain.cosy

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

Chemical Info

molecular Image
InChI InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2
SMILES OC1=CC2=C(C=C1)C1OC3=CC4=C(C=C3C1(O)CO2)OCO4
InChI Key GLMPLZUBQDAZEN-UHFFFAOYSA-N
Molecular Formula C16H12O6
Exact Mass 300.260 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s443.d2306
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2306
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 2024-04-22T16:03:40.029469
MetadataModified 2024-09-23T09:31:26.895196
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

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

Temperature : 297.9992 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
44257487 PubChem
HMDB0033720 Human Metabolome Database
174859 ChEBI
70108347 NMRShiftDB
SCHEMBL4726444 SureChEMBL
The data in this table is sourced from UniChem at EBI.