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
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.