Dataset

Thymoquinone.hmbc

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.d1317
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1317
Version
Author	Sandro Spiller, Peter Mettke, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker, Prof. Dr. Stefan Berger
Maintainer
Language	english
MetadataCreated	2024-04-22T15:46:03.672359
MetadataModified	2024-09-23T09:29:19.149647
MetadataPublished	2023-12-21 15:48:20

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 298 K magnetic field strength : 9.3935106991479 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf Spectral Width : [8.013751714424, 200.051016138729] number of data points : 2 points relaxation time measurement : 2 seconds

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