Dataset

2-Hydroxy-1,4-naphthoquinone.apt

Chemical Info

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s257.d1489
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1489
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:54:25.649743
MetadataModified	2024-09-23T09:30:14.103855
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 298 K magnetic field strength : 9.391509674744551 Tesla number of scans : 9216 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 199.649107641637 number of data points : 5 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.