Dataset

Compound_10[Compound_10_roesy.jdx]

InChI	InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
SMILES	O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O)=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C12
InChI Key	MYXNWGACZJSMBT-VJXVFPJBSA-N

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p154.s1542.d6805
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6805
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	rotating frame Overhauser effect spectroscopy
Measurement Variables	NMR solvent : DMSO 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 : roesyphpr.2 Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
162350	PubChem
PD087770	ProbesDrugs
14905450	PubChem: Thomson Pharma
29702-25-8	ACToR
15501741	PubChem: Thomson Pharma
38953-85-4	ACToR
1935879	eMolecules
SCHEMBL513620	SureChEMBL
KTQ9R9MS0Q	FDA SRS
ZINC000004095704	ZINC
12571	Brenda
MTBLC18330	Metabolights
C01714	KEGG Ligand
CHEMBL465360	ChEMBL
18330	ChEBI
50486938	BindingDB
LMPK12110338	LipidMaps
60005880	NMRShiftDB
J16.502F	Nikkaji
HY-N0773	MedChemExpress
CB8708575	ChemicalBook
The data in this table is sourced from UniChem at EBI.