Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H
SMILES Fc1ccc(cc1)c1cnc2n1c1ccccc1nc2C(F)(F)F
InChI Key QRCGOTOQYUXBIH-UHFFFAOYSA-N
Molecular Formula C17H9F4N3
Exact Mass 331.267 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QRCGOTOQYUXBIH-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/QRCGOTOQYUXBIH-UHFFFAOYSA-N/CHMO0001148
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-03-14
Related Molecule
  • 1-(4-fluorophenyl)-4-(trifluoromethyl)imidazo[1,2-a]quinoxaline
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    title : KSS-R15-13-17

    date : 20231117

    starting time : 0.09 h

    label : KSS-46

    id : 282522

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    172877752 pubchem
    The data in this table is sourced from UniChem at EBI.