Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C22H12F2/c23-21-13-9-19(10-14-21)7-5-17-1-2-18(4-3-17)6-8-20-11-15-22(24)16-12-20/h1-4,9-16H
SMILES Fc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)F
InChI Key OROSXRIWOQFUHV-UHFFFAOYSA-N
Exact Mass 314.327 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OROSXRIWOQFUHV-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/OROSXRIWOQFUHV-UHFFFAOYSA-N/CHMO0000595
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
  • 1,4-bis[2-(4-fluorophenyl)ethynyl]benzene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-06-19

    Start time : 20:01:50 UTC

    Creator : Aleksandra Vranic

    Label : AVC-428

    ID : 268261

    Solvent : CDCl3

    Temperature : 297.9944 K K

    Puls programme : zgpg30

    Number of scans : 2048

    Instrument : Avance NEO

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    7717366 surechembl
    4677208 pubchem
    Molport-003-897-231 molport
    The data in this table is sourced from UniChem at EBI.