This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C17H10N4O2


Canonical SMILES:
COC(=O)c1ccc(cc1)c1nc2c([nH]1)cc(c(c2)C#N)C#N
InChI:
InChI=1S/C17H10N4O2/c1-23-17(22)11-4-2-10(3-5-11)16-20-14-6-12(8-18)13(9-19)7-15(14)21-16/h2-7H,1H3,(H,20,21)
InChIKey:
BLFQAPUPZTZFGB-UHFFFAOYSA-N
Exact Mass:
Crosslinks:   


Published on 2025-03-07This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

 

13C nuclear magnetic resonance spectroscopy (13C NMR) 
Author: Lukas Langer1

1. IOC, Karlsruhe Institute of Technology, Deutschland

Analysis DOI:
Analysis ID:
Content:   
13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 165.6, 156.1, 132.7, 131.6, 129.9 (+, 2C), 127.6 (+, 2C), 117.0, 107.1, 52.4 (+, 1C). Due to symmetry and tautomerism (6C) are missing.
Datasets