Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
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

Metadata Information

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
DB00568 drugbank
CHEBI:31403 chebi
N90 rcsb_pdb
CHEMBL43064 chembl
44957 surechembl
1547484 pubchem
3DI2E1X18L fdasrs
N90 pdbe
PD002810 probes_and_drugs
CINNAZ CCDC
243490 brenda
DTXSID80859311 comptox
NCT01939093 clinicaltrials
Molport-002-056-760 molport
654 drugcentral
50017657 bindingdb
The data in this table is sourced from UniChem at EBI.