Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

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
MetadataPublished 2024-10-08
Related Molecule
  • 2-(2-oxoazepan-1-yl)acetic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : X25292-DMSO

    Date : 20241003

    Start time : 6.19 h

    Label : EF-1158

    ID : 327520

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : X25292-CDCl3

    Date : 20241003

    Start time : 0.28 h

    Label : EF-1158

    ID : 327520

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL1886614 chembl
    596327 surechembl
    3855720 pubchem
    Molport-000-929-193 molport
    The data in this table is sourced from UniChem at EBI.