Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

InChI	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI Key	VIKNJXKGJWUCNN-XGXHKTLJSA-N
Molecular Formula	C20H26O2
Exact Mass	298.419 g/mol

Data and Resources

Field	Value
DOI	10.14272/VIKNJXKGJWUCNN-XGXHKTLJSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/VIKNJXKGJWUCNN-XGXHKTLJSA-N/CHMO0000593
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-10-08
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	date : 2025-08-27 starting time : 11:33:18 UTC creator : Simone Gräßle label : CCP-3746 id : 384726 Solvent : DMSO temperature : 298.000156850189 K PULPROG : zg30 number of scans : 16 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
DB00717	drugbank
CHEBI:7627	chebi
LMST02030097	lipidmaps
NDR	rcsb_pdb
CHEMBL1162	chembl
23390	surechembl
6230	pubchem
T18F433X4S	fdasrs
NDR	pdbe
PD003185	probes_and_drugs
NETIND	CCDC
HMDB0014855	hmdb
DTXSID9023380	comptox
NCT00004763	clinicaltrials
NCT00212277	clinicaltrials
NCT00229996	clinicaltrials
NCT00338052	clinicaltrials
NCT00413764	clinicaltrials
NCT00477633	clinicaltrials
NCT00522873	clinicaltrials
NCT00746096	clinicaltrials
NCT00821496	clinicaltrials
NCT00902746	clinicaltrials
NCT00919919	clinicaltrials
NCT01040845	clinicaltrials
NCT01129102	clinicaltrials
NCT01129102	clinicaltrials
NCT01157182	clinicaltrials
NCT01181726	clinicaltrials
NCT01209143	clinicaltrials
NCT01246791	clinicaltrials
NCT01253824	clinicaltrials
NCT01253824	clinicaltrials
NCT01340625	clinicaltrials
NCT01344369	clinicaltrials
NCT01466114	clinicaltrials
NCT01477632	clinicaltrials
NCT01596010	clinicaltrials
NCT01597986	clinicaltrials
NCT01797055	clinicaltrials
NCT01886443	clinicaltrials
NCT02103569	clinicaltrials
NCT02210702	clinicaltrials
NCT02245438	clinicaltrials
NCT02251041	clinicaltrials
NCT02652650	clinicaltrials
NCT02705963	clinicaltrials
NCT02905890	clinicaltrials
NCT03106454	clinicaltrials
NCT03353857	clinicaltrials
NCT03594604	clinicaltrials
NCT03993613	clinicaltrials
NCT04709094	clinicaltrials
NCT05294341	clinicaltrials
Molport-002-507-131	molport
1962	drugcentral
50148732	bindingdb
The data in this table is sourced from UniChem at EBI.