Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2
SMILES [O-][N+](=O)c1cc2CCc3ccc(CCc1cc2)cc3
InChI Key AQTVUYPMQTWGJZ-UHFFFAOYSA-N
Molecular Formula C16H15NO2
Exact Mass 253.296 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AQTVUYPMQTWGJZ-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/AQTVUYPMQTWGJZ-UHFFFAOYSA-N/CHMO0000599
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-21
Related Molecule
  • 5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : Jan17-2024

    date : 20240117

    starting time : 8.48 h

    label : KT-652

    id : 290515

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    6674868 surechembl
    4351768 pubchem
    JAJXUQ CCDC
    The data in this table is sourced from UniChem at EBI.