Dataset

Thymoquinone.noesy

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.d1318
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1318
Version
Author	Sandro Spiller, Peter Mettke, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker, Prof. Dr. Stefan Berger
Maintainer
Language	english
MetadataCreated	2024-04-22T15:45:52.715028
MetadataModified	2024-09-23T09:29:14.481593
MetadataPublished	2023-12-21 15:48:20

Field	Value
Measurement Technique	n
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] 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 : noesygpph Spectral Width : [8.013751714424, 7.99964976771809] number of data points : 13 points relaxation time measurement : 2 seconds

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