Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C22H14/c1-3-8-19(9-4-1)14-16-21-12-7-13-22(18-21)17-15-20-10-5-2-6-11-20/h1-13,18H
SMILES c1cc(C#Cc2ccccc2)cc(c1)C#Cc1ccccc1
InChI Key OYEDTTNTNYKSFX-UHFFFAOYSA-N
Exact Mass 278.347 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OYEDTTNTNYKSFX-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OYEDTTNTNYKSFX-UHFFFAOYSA-N/CHMO0000593
Version
Author Sophia Abou El Mirate
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
  • 1,3-bis(2-phenylethynyl)benzene
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-04-10

    starting time : 07:59:54 UTC

    creator : Aleksandra Vranic

    label : AVC-496

    id : 298002

    Solvent : CDCl3

    temperature : 298.0011 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    SCHEMBL6364777 SureChEMBL
    DTXSID80550836 EPA CompTox Dashboard
    ZINC000095582024 ZINC
    MICKUH CCDC
    J998.327I Nikkaji
    CHEMBL2324252 ChEMBL
    13836897 PubChem
    The data in this table is sourced from UniChem at EBI.