Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

InChI	InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+
SMILES	c1ccc(cc1)/C=C/CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI Key	DERZBLKQOCDDDZ-JLHYYAGUSA-N
Exact Mass	368.514 g/mol

Data and Resources

Field	Value
DOI	10.14272/DERZBLKQOCDDDZ-JLHYYAGUSA-N/CHMO0000599
License URL
Source	https://www.chemotion-repository.net/inchikey/DERZBLKQOCDDDZ-JLHYYAGUSA-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 : 16:01:02 UTC creator : Simone Gräßle label : CCP-3745 id : 384725 Solvent : DMSO temperature : 297.987371451832 K PULPROG : cosygpppqf number of scans : 1 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
ZINC000019632891	ZINC
CB6384748	ChemicalBook
1547484	PubChem
MCULE-8383449065	Mcule
STUNARONE	clinicaltrials
PD002810	ProbesDrugs
N90	PDBe
DB00568	DrugBank
14803894	PubChem: Thomson Pharma
16699-20-0	ACToR
298-57-7	ACToR
SCHEMBL44957	SureChEMBL
3DI2E1X18L	FDA SRS
536206	eMolecules
31403	ChEBI
CHEMBL43064	ChEMBL
CINNARIZINE	rxnorm
50017657	BindingDB
R 516	clinicaltrials
CINNARIZINE	clinicaltrials
STUGERON	clinicaltrials
HY-B1090	MedChemExpress
243490	Brenda
LSM-42858	LINCS
9072	Guide to Pharmacology
DTXSID3022821	EPA CompTox Dashboard
654	DrugCentral
J2.572K	Nikkaji
J39.649D	Nikkaji
CINNAZ	CCDC
R-516	clinicaltrials
The data in this table is sourced from UniChem at EBI.