Dataset

Thymoquinone.1d

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.s228.d1313
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1313
Version
Author	Sandro Spiller, Peter Mettke, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker, Prof. Dr. Stefan Berger
Maintainer
Language	english
MetadataCreated	2024-04-22T15:45:55.520078
MetadataModified	2024-09-23T09:29:18.610790
MetadataPublished	2023-12-21 15:48:20

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 298 K magnetic field strength : 9.3935106991479 Tesla number of scans : 1 scans nuclear magnetic resonance pulse sequence : zg Spectral Width : 8.01375091305195 number of data points : 4 points relaxation time measurement : 1 seconds

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