Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C12H15NO3/c1-4-16-12(15)11(14)13-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3,(H,13,14)
SMILES CCOC(=O)C(=O)Nc1c(C)cccc1C
InChI Key XKILREZHHLCALS-UHFFFAOYSA-N
Molecular Formula C12H15NO3
Exact Mass 221.252 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XKILREZHHLCALS-UHFFFAOYSA-N/NMR/13C/CDCl3/125.1
License URL
Source https://www.chemotion-repository.net/inchikey/XKILREZHHLCALS-UHFFFAOYSA-N/NMR/13C/CDCl3/125.1
Version
Author Nicolai Wippert
Maintainer Chemotion Repository
Language english
MetadataPublished 2016-11-17
Related Molecule
  • ethyl 2-(2,6-dimethylanilino)-2-oxoacetate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000001624488 ZINC
    VUGBOR CCDC
    MCULE-2453409233 Mcule
    CHEMBL1974172 ChEMBL
    SCHEMBL13779378 SureChEMBL
    366750 PubChem
    761469 eMolecules
    The data in this table is sourced from UniChem at EBI.