Dataset

Compound_7[Compound_7_hmbc.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.d6849
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6849
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 multiple bond 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 : hmbcgplpndqf 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
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
137938	bindingdb
138010	bindingdb
139122	bindingdb
139178	bindingdb
139370	bindingdb
139416	bindingdb
141314	bindingdb
141383	bindingdb
413532	bindingdb
413553	bindingdb
413564	bindingdb
417549	bindingdb
42515	bindingdb
50071091	bindingdb
50071112	bindingdb
50071134	bindingdb
50071207	bindingdb
50076524	bindingdb
50076530	bindingdb
50416208	bindingdb
50646821	bindingdb
50917222	bindingdb
50917229	bindingdb
50917236	bindingdb
50917243	bindingdb
50917250	bindingdb
50917257	bindingdb
50917264	bindingdb
50917271	bindingdb
50917278	bindingdb
50917285	bindingdb
50917292	bindingdb
50917299	bindingdb
50917306	bindingdb
51036185	bindingdb
51036194	bindingdb
51090361	bindingdb
51090371	bindingdb
51092815	bindingdb
51136799	bindingdb
51136846	bindingdb
51282465	bindingdb
51282467	bindingdb
51505022	bindingdb
51505023	bindingdb
51510188	bindingdb
51510190	bindingdb
Molport-001-740-277	molport
629	drugcentral
The data in this table is sourced from UniChem at EBI.