Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

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/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/VIKNJXKGJWUCNN-XGXHKTLJSA-N/CHMO0000604
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-10-08
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	date : 2025-08-28 starting time : 05:58:42 UTC creator : Simone Gräßle label : CCP-3746 id : 384726 Solvent : DMSO temperature : 298.07887538012 K PULPROG : hsqcedetgp number of scans : 2 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
PD003185	probes_and_drugs
NETIND	CCDC
HMDB0014855	hmdb
50055350	bindingdb
50273234	bindingdb
50606121	bindingdb
50739554	bindingdb
50753577	bindingdb
50774402	bindingdb
50788544	bindingdb
51001698	bindingdb
51035985	bindingdb
Molport-002-507-131	molport
1962	drugcentral
The data in this table is sourced from UniChem at EBI.