Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C21H14BrN3/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 Brc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
InChI Key BOPPHKMZOYPASP-UHFFFAOYSA-N
Molecular Formula C21H14BrN3
Exact Mass 388.260 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BOPPHKMZOYPASP-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/BOPPHKMZOYPASP-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-29
Related Molecule
  • 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-3692

    date : 20240123

    starting time : 20.54 h

    label : CCP-3522

    id : 291812

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CB1715972 ChemicalBook
    28205032 eMolecules
    SCHEMBL3596420 SureChEMBL
    15800355 PubChem: Thomson Pharma
    J1.047.758A Nikkaji
    ZINC000013509251 ZINC
    DTXSID20444563 EPA CompTox Dashboard
    10762837 PubChem
    The data in this table is sourced from UniChem at EBI.