Dataset

2-Hydroxy-1,4-naphthoquinone.hsqc

InChI	InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H
SMILES	O=C1C=C(O)C(=O)C2=C1C=CC=C2
InChI Key	CSFWPUWCSPOLJW-UHFFFAOYSA-N
Molecular Formula	C10H6O3
Exact Mass	174.150 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p42.s257.d1488
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1488
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:54:23.083467
MetadataModified	2024-09-23T09:30:12.342447
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 298.1 K magnetic field strength : 9.3935106991479 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hsqcgpph Spectral Width : [4.00686303529901, 169.960251038654] number of data points : 4 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
C10368	KEGG Ligand
NQ	PDBe
CHEMBL240963	ChEMBL
DTXSID2025428	EPA CompTox Dashboard
TELYAK	CCDC
J4.642F	Nikkaji
HY-N2493	MedChemExpress
ZINC000004632115	ZINC
50049066	BindingDB
44401	ChEBI
MCULE-8698811000	Mcule
20143612	NMRShiftDB
539195	eMolecules
PD001335	ProbesDrugs
TLH4A6LV1W	FDA SRS
15339758	PubChem: Thomson Pharma
SCHEMBL16541	SureChEMBL
83-72-7	ACToR
CB2493073	ChemicalBook
21700	Brenda
DB04744	DrugBank
162845	Brenda
2536	Brenda
10704	Brenda
The data in this table is sourced from UniChem at EBI.