Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C26H31NO3/c1-3-4-10-26(11-6-5-7-12-26)21-16-23(29-2)22-15-20(25(28)30-24(22)17-21)14-19-9-8-13-27-18-19/h8-9,13,15-18H,3-7,10-12,14H2,1-2H3
SMILES CCCCC1(CCCCC1)c1cc(OC)c2c(c1)oc(=O)c(c2)Cc1cccnc1
InChI Key WLARPCSIGDFHLM-UHFFFAOYSA-N
Molecular Formula C26H31NO3
Exact Mass 405.529 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WLARPCSIGDFHLM-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/WLARPCSIGDFHLM-UHFFFAOYSA-N/CHMO0000595
Version
Author Caroline Röttger
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-02
Related Molecule
  • 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : Jul12-2024

    Date : 20240713

    Start time : 23.58 h

    Label : CSR-291

    ID : 315272

    Solvent : CD2Cl2

    Temperature : 298.4 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    138453558 PubChem
    CHEMBL4852990 ChEMBL
    The data in this table is sourced from UniChem at EBI.