Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C22H20N2.ClH/c1-24-13-12-19-20(14-24)23-22-18-9-7-16-4-2-15(3-5-16)6-8-17(10-11-18)21(19)22;/h2-5,10-14H,6-9H2,1H3;1H
SMILES C[n+]1ccc2c(c1)[nH]c1c2c2CCc3ccc(CCc1cc2)cc3.[Cl-]
InChI Key KOHDERBFDYPXDB-UHFFFAOYSA-N
Molecular Formula C22H21ClN2
Exact Mass 348.869 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KOHDERBFDYPXDB-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KOHDERBFDYPXDB-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-02-23
Related Molecule
  • 6-methyl-9-aza-6-azoniapentacyclo[9.8.2.214,17.02,10.03,8]tricosa-1,3(8),4,6,10,14,16,20,22-nonaene;chloride
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : Dec16-2023-braese

    date : 20231216

    starting time : 20.33 h

    label : XQ-505

    id : 108429

    Solvent : D2O

    temperature : 298.0 K

    PULPROG : zg30

    number of scans : 1024 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.