Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C21H18N2/c1-3-15-4-2-14(1)5-7-16-9-10-17(8-6-15)21-20(16)18-11-12-22-13-19(18)23-21/h1-4,9-13,23H,5-8H2
SMILES c1ncc2c(c1)c1c3CCc4ccc(CCc(c1[nH]2)cc3)cc4
InChI Key CMWOXPAPYBMMJQ-UHFFFAOYSA-N
Molecular Formula C21H18N2
Exact Mass 298.381 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CMWOXPAPYBMMJQ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/CMWOXPAPYBMMJQ-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-02-21
Related Molecule
  • 6,9-diazapentacyclo[9.8.2.214,17.02,10.03,8]tricosa-1,3(8),4,6,10,14,16,20,22-nonaene
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : Dec21-2023-braese

    date : 20231221

    starting time : 19.29 h

    label : XQ-383

    id : 108138

    Solvent : DMSO

    temperature : 298.0 K

    PULPROG : zg30

    number of scans : 1024 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    170459366 pubchem
    The data in this table is sourced from UniChem at EBI.