Dataset

2-Hydroxy-1,4-naphthoquinone.c13

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s257.d1487
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1487
Version
Author Peter Spiteller
Maintainer
Language english
MetadataCreated 2024-04-22T15:54:20.494674
MetadataModified 2024-09-23T09:30:11.751160
MetadataPublished 2023-12-24 21:57:47
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
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 : 16384 scans

nuclear magnetic resonance pulse sequence : zggd

Spectral Width : 99.8195633416993

number of data points : 6 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.