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

Formula: C20H16N4O2


Canonical SMILES:
CCCn1c(nc2c1cc(C#N)c(c2)C#N)c1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3
InChIKey:
DXIBAQPVFFVWMB-UHFFFAOYSA-N
Exact Mass:
Crosslinks:   


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

 

1H nuclear magnetic resonance spectroscopy (1H NMR) 
Authors: Lukas Langer1 - Martin Nieger2,3

1. IOC, Karlsruhe Institute of Technology, Deutschland

2. University of Helsinki, Finland

3. Chemisty, University of Helsinki, Finland

Analysis DOI:
Analysis ID:
Content:   
1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.78 (s, 1H), 8.59 (s, 1H), 8.18–8.17 (m, 2H), 8.01–8.00 (m, 2H), 4.40 (t, J = 7.6 Hz, 2H), 3.92 (s, 3H), 1.68 (h, J = 7.3 Hz, 2H), 0.73 (t, J = 7.3 Hz, 3H). Impurities: 3.35 (water).
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