Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3
SMILES COC(=O)c1ccc(cc1)c1nnn(c1)c1nn(cc1C#N)Cc1ccc(cc1)C
InChI Key DMRAVMAMSLYEBQ-UHFFFAOYSA-N
Molecular Formula C22H18N6O2
Exact Mass 398.417 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DMRAVMAMSLYEBQ-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/DMRAVMAMSLYEBQ-UHFFFAOYSA-N/CHMO0000604
Version
Author Nicolai Wippert
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-02-14
Related Molecule
  • methyl 4-[1-[4-cyano-1-[(4-methylphenyl)methyl]pyrazol-3-yl]triazol-4-yl]benzoate
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    170459270 pubchem
    The data in this table is sourced from UniChem at EBI.