Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

Molecular Image
InChI InChI=1S/C26H19Br/c27-24-18-16-23(17-19-24)26(22-14-8-3-9-15-22)25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-19H
SMILES Brc1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChI Key MYJLJYSALGARCM-UHFFFAOYSA-N
Exact Mass 411.333 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MYJLJYSALGARCM-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/MYJLJYSALGARCM-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-05-22T08:52:28Z
Related Molecule
  • 1-bromo-4-(1,2,2-triphenylethenyl)benzene
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2026-04-08

    starting time : 13:04:38 UTC

    creator : Sylvia Vanderheiden-Schroen

    Solvent : CDCl3

    temperature : 297.997282381238 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2026-04-08

    starting time : 14:21:14 UTC

    creator : Sylvia Vanderheiden-Schroen

    Solvent : DMSO

    temperature : 297.996833245464 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    12331161 surechembl
    24882208 pubchem
    DTXSID10647788 comptox
    Molport-028-746-302 molport
    The data in this table is sourced from UniChem at EBI.