Dataset

Dronabinol.hmbc

Chemical Info

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-/m0/s1
SMILES	CCCCCC1=CC2=C(C(O)=C1)[C@H]1C=C(C)CC[C@@H]1C(C)(C)O2
InChI Key	CYQFCXCEBYINGO-IRXDYDNUSA-N
Molecular Formula	C21H30O2
Exact Mass	314.500 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s239.d1377
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1377
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:47:10.832881
MetadataModified	2024-09-23T09:29:27.351676
MetadataPublished	2023-12-24 21:57:47

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 TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 Temperature : 298 K magnetic field strength : 14.095010340939984 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf Spectral Width : [8.01105353467655, 169.903042289205] number of data points : 6 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
15963827	PubChem: Thomson Pharma
134740	PubChem
17766-02-8	ACToR
SCHEMBL11375978	SureChEMBL
PD150922	ProbesDrugs
117409	Brenda
J1.187.712E	Nikkaji
The data in this table is sourced from UniChem at EBI.