Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

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/CHMO0000599
License URL
Source	https://www.chemotion-repository.net/inchikey/VIKNJXKGJWUCNN-XGXHKTLJSA-N/CHMO0000599
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-10-08
Related Molecule

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	date : 2025-08-28 starting time : 05:42:35 UTC creator : Simone Gräßle label : CCP-3746 id : 384726 Solvent : DMSO temperature : 297.983868192798 K PULPROG : cosygpppqf number of scans : 1 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
HMDB0014855	Human Metabolome Database
ZINC000085205451	ZINC
norethindrone	DailyMed
CB0455127	ChemicalBook
SCHEMBL23390	SureChEMBL
MCULE-9156628994	Mcule
14873691	PubChem: Thomson Pharma
PA450651	PharmGKB
6230	PubChem
14873694	PubChem: Thomson Pharma
norethindrone-norethisterone	Selleck
68-22-4	ACToR
LSM-4061	LINCS
T18F433X4S	FDA SRS
PD003185	ProbesDrugs
29541867	eMolecules
511539	eMolecules
DB00717	DrugBank
2880	Guide to Pharmacology
1962	DrugCentral
DTXSID9023380	EPA CompTox Dashboard
HY-B0554	MedChemExpress
CAMILA	clinicaltrials
NORLUTIN	clinicaltrials
NORETHISTERONE	clinicaltrials
NORETHINDRONE	clinicaltrials
NOR-QD	clinicaltrials
MICRONOR	clinicaltrials
COMBIPATCH	rxnorm
FEMHRT	rxnorm
NORETHINDRONE	rxnorm
NORETHINDRONE	DailyMed
LMST02030097	LipidMaps
50148732	BindingDB
NETIND	CCDC
J1.416H	Nikkaji
C05028	KEGG Ligand
NDR	PDBe
CHEMBL1162	ChEMBL
7627	ChEBI
SAM002564223	NIH Clinical Collection
The data in this table is sourced from UniChem at EBI.