Dataset

Compound_7[Compound_7_hsqc.jdx]

InChI	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
SMILES	OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O)=C1
InChI Key	PFTAWBLQPZVEMU-DZGCQCFKSA-N
Molecular Formula	C15H14O6
Exact Mass	290.270 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p154.s1551.d6850
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6850
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
DB14086	drugbank
CHEBI:15600	chebi
LMPK12020001	lipidmaps
KXN	rcsb_pdb
CHEMBL311498	chembl
19741	surechembl
29357144	surechembl
29360363	surechembl
30427390	surechembl
9064	pubchem
5J4Y243W61	fdasrs
8R1V1STN48	fdasrs
KXN	pdbe
PD002153	probes_and_drugs
LUXWOR	CCDC
107792	brenda
11219	brenda
12489	brenda
125926	brenda
135214	brenda
1437	brenda
172016	brenda
225101	brenda
237754	brenda
2453	brenda
265486	brenda
HMDB0002780	hmdb
DTXSID001349029	comptox
DTXSID3022322	comptox
Molport-001-740-277	molport
629	drugcentral
23416	bindingdb
60836	bindingdb
The data in this table is sourced from UniChem at EBI.