Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C21H14ClN3/c22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19/h1-14H
SMILES Clc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
InChI Key UPOMZZQMFGCHGB-UHFFFAOYSA-N
Molecular Formula C21H14ClN3
Exact Mass 343.809 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UPOMZZQMFGCHGB-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/UPOMZZQMFGCHGB-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-29
Related Molecule
  • 4-(4-chlorophenyl)-2,6-dipyridin-2-ylpyridine
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-3691

    date : 20240124

    starting time : 15.04 h

    label : CCP-3521

    id : 291811

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    30063905 surechembl
    699036 surechembl
    10871645 pubchem
    Molport-039-144-886 molport
    The data in this table is sourced from UniChem at EBI.