Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C15H19NO2/c1-17-13-8-12(9-14(10-13)18-2)15(11-16)6-4-3-5-7-15/h8-10H,3-7H2,1-2H3
SMILES COc1cc(cc(c1)OC)C1(CCCCC1)C#N
InChI Key DFJHAMOQTOPKJC-UHFFFAOYSA-N
Molecular Formula C15H19NO2
Exact Mass 245.317 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DFJHAMOQTOPKJC-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/DFJHAMOQTOPKJC-UHFFFAOYSA-N/CHMO0000595
Version
Author Caroline Röttger
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-02
Related Molecule
  • 1-(3,5-dimethoxyphenyl)cyclohexane-1-carbonitrile
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : May06-2024

    Date : 20240506

    Start time : 18.59

    Label : SMI-14

    ID : 304251

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    16842815 PubChem: Thomson Pharma
    11736703 PubChem
    J1.521.566F Nikkaji
    ZINC000036373827 ZINC
    The data in this table is sourced from UniChem at EBI.