Dataset

Compound_11[Compound_11_hsqc.jdx]

Chemical Information

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

Data and Resources

• Compound_11[Compound_11_hsqc.jdx]HTML
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• heteronuclear-singl...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p154.s1544.d6811
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6811
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	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
DB16836	drugbank
CHEBI:16954	chebi
LMPK12110194	lipidmaps
CHEMBL487417	chembl
25277	surechembl
29572351	surechembl
5280441	pubchem
9VP70K75OK	fdasrs
PD019025	probes_and_drugs
9294	brenda
HMDB0301980	hmdb
50714542	bindingdb
51168181	bindingdb
51168202	bindingdb
51168207	bindingdb
51173715	bindingdb
51173733	bindingdb
51186295	bindingdb
51445449	bindingdb
Molport-003-935-138	molport
The data in this table is sourced from UniChem at EBI.