Dataset

Compound_6[Compound_6_cosy.jdx]

Chemical Information

molecular Image

InChI	InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m0/s1
SMILES	OC1=CC(O)=C2C[C@H](O)[C@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1
InChI Key	XMOCLSLCDHWDHP-WFASDCNBSA-N

Data and Resources

Compound_6[Compound_6_cosy.jdx]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p154.s1547.d6827
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6827
Version
Author	Lisa Vuadens, Robin Huber, Laurence Marcourt, Luis-Manuel Quiros-Guerrero, Olivier Auguste Kirchhoffer, Arnaud Gaudry, Renata Campos Nogueira, Elhadji Assane Diop, Sidi Mohamed Seck, Jean-Luc Wolfender and Emerson Ferreira Queiroz
Maintainer
Language	english
MetadataPublished	2025-10-14T16:12:30.000000Z
Related Molecule

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : cosygpppqf Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
CHEMBL130415	ChEMBL
ACEREJ	CCDC
50135171	BindingDB
MCULE-9338438267	Mcule
60030737	NMRShiftDB
71227	ChEBI
15444277	PubChem: Thomson Pharma
10425234	PubChem
12777935	eMolecules
ZINC000003870339	ZINC
214293	Brenda
SCHEMBL1972938	SureChEMBL
The data in this table is sourced from UniChem at EBI.