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