Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H13NO3/c10-7-4-2-1-3-5-9(7)6-8(11)12/h1-6H2,(H,11,12)
SMILES OC(=O)CN1CCCCCC1=O
InChI Key XDUKSLKUCXNKPD-UHFFFAOYSA-N
Molecular Formula C8H13NO3
Exact Mass 171.194 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XDUKSLKUCXNKPD-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/XDUKSLKUCXNKPD-UHFFFAOYSA-N/CHMO0000599
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:04:06.585960
MetadataModified 2025-01-29T15:57:57.092562
MetadataPublished 2024-10-08
Related Molecule
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : X25292-DMSO

date : 20241004

starting time : 14.21 h

instrument : spect

label : EF-1158

id : 327520

Solvent : DMSO

Data-Source Molecule ID Data-Source
ZINC000003888033 ZINC
SCHEMBL596327 SureChEMBL
MCULE-8200254471 Mcule
3855720 PubChem
815281 eMolecules
CHEMBL1886614 ChEMBL
DTXSID50397396 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.