Dataset

Thymoquinone[2]

This dataset contains NMR spectra obtained for the sample containing Thymoquinone

Chemical Information

molecular Image

InChI	InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
SMILES	CC1=CC(=O)C(C(C)C)=CC1=O
InChI Key	KEQHJBNSCLWCAE-UHFFFAOYSA-N
Molecular Formula	C10H12O2
Exact Mass	164.200 g/mol

Data and Resources

Thymoquinone[2]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p36.s1290.d5614
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5614
Version
Author	Sandro Spiller, Peter Mettke, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker, Prof. Dr. Stefan Berger
Maintainer
Language	english
MetadataPublished	2025-08-31T12:27:18.000000Z
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : acquisition nucleus : NMR spectrum by dimensionality : NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
DB16447	drugbank
CHEBI:113532	chebi
IMW	rcsb_pdb
CHEMBL1672002	chembl
542535	surechembl
10281	pubchem
O60IE26NUF	fdasrs
PD001949	probes_and_drugs
NIDKER	CCDC
155125	brenda
18394	brenda
216281	brenda
59190	brenda
HMDB0034732	hmdb
Molport-001-779-768	molport
166686	bindingdb
The data in this table is sourced from UniChem at EBI.