Dataset

Dronabinol[3]

This dataset contains NMR spectra obtained for the sample containing Dronabinol

InChI	InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
SMILES	CCCCCC1=CC2=C(C(O)=C1)[C@H]1C=C(C)CC[C@@H]1C(C)(C)O2
InChI Key	CYQFCXCEBYINGO-IAGOWNOFSA-N
Molecular Formula	C21H30O2
Exact Mass	314.500 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p42.s1325.d5843
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5843
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataPublished	2025-08-31T17:42:30.000000Z
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
14776764	PubChem: Thomson Pharma
16078	PubChem
PD010009	ProbesDrugs
66964	ChEBI
7J8897W37S	FDA SRS
1972-08-3	ACToR
6465-30-1	ACToR
1363-19-5	ACToR
308064-99-5	ACToR
27524156	eMolecules
594744	eMolecules
PA449421	PharmGKB
HMDB0014613	Human Metabolome Database
MTBLC66964	Metabolights
66964	Rhea
135425	Brenda
dronabinol	DailyMed
SCHEMBL4609	SureChEMBL
DB00470	DrugBank
12013925	PubChem: Drugs of the Future
CHEMBL465	ChEMBL
TCI	PDBe
C06972	KEGG Ligand
ABBOTT-40566	clinicaltrials
SP-104	clinicaltrials
SP 104	clinicaltrials
DRONABINOL	clinicaltrials
ABBOTT 40566	clinicaltrials
MARINOL	clinicaltrials
DTXSID6021327	EPA CompTox Dashboard
4109	DrugCentral
ZINC000001530625	ZINC
2424	Guide to Pharmacology
J882F	Nikkaji
LMPK13120004	LipidMaps
DRONABINOL	DailyMed
224503	Brenda
SYNDROS	rxnorm
DRONABINOL	rxnorm
40265338	NMRShiftDB
MARINOL	rxnorm
60994	BindingDB
14899056	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.