Dataset

Thymoquinone[2]

This dataset contains NMR spectra obtained for the sample containing Thymoquinone

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

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
CB1483664	ChemicalBook
CHEMBL1672002	ChEMBL
166686	BindingDB
NIDKER	CCDC
J6.047J	Nikkaji
DTXSID9060079	EPA CompTox Dashboard
MTBLC113532	Metabolights
THYMOQUINONE	clinicaltrials
113532	ChEBI
HY-D0803	MedChemExpress
ZINC000000164367	ZINC
IMW	PDBe
MCULE-9899033250	Mcule
SCHEMBL542535	SureChEMBL
20026769	NMRShiftDB
216281	Brenda
O60IE26NUF	FDA SRS
HMDB0034732	Human Metabolome Database
155125	Brenda
18394	Brenda
59190	Brenda
493786	eMolecules
10281	PubChem
DB16447	DrugBank
PD001949	ProbesDrugs
LSM-24947	LINCS
490-91-5	ACToR
73940-92-8	ACToR
15120350	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.