Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XDUKSLKUCXNKPD-UHFFFAOYSA-N/CHMO0000595
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:04:14.977114
MetadataModified 2025-01-29T15:58:06.148358
MetadataPublished 2024-10-08
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : X25292-DMSO

Date : 20241003

Start time : 6.19 h

Instrument : spect

Label : EF-1158

ID : 327520

Solvent : DMSO

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : X25292-CDCl3

Date : 20241003

Start time : 0.28 h

Instrument : spect

Label : EF-1158

ID : 327520

Solvent : chloroform-D1 (CDCl3)

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