Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H 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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/XDUKSLKUCXNKPD-UHFFFAOYSA-N/CHMO0000593
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : X25292-CDCl3

    date : 20241002

    starting time : 15.40 h

    label : EF-1158

    id : 327520

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : X25292-DMSO

    date : 20241002

    starting time : 16.07 h

    label : EF-1158

    id : 327520

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    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.