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

Formula: C18H12F3N3O


Canonical SMILES:
COc1cccc(c1)c1cnc2n1c1ccccc1nc2C(F)(F)F
InChI:
InChI=1S/C18H12F3N3O/c1-25-12-6-4-5-11(9-12)15-10-22-17-16(18(19,20)21)23-13-7-2-3-8-14(13)24(15)17/h2-10H,1H3
InChIKey:
RGFFLDSTQTWVHZ-UHFFFAOYSA-N
Exact Mass:
Crosslinks:   


Published on 2025-03-14This work is licensed under a Creative Commons Attribution 4.0 International License.

 

13C nuclear magnetic resonance spectroscopy (13C NMR) 
Authors: Kameswara Sishta1 - Laura Holzhauer1

1. Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Germany

Analysis DOI:
Analysis ID:
Content:   
13C NMR (100 MHz, CDCl3 [77.16 ppm], ppm) δ = 160.2 (1C, Cq), 140.7 (q, 2JCF = 36.6 Hz, CCF3), 135.9 (1C, CHimidazole), 135.6 (1C, Cq), 134.9 (1C, Cq), 132.0 (1C, CHar), 131.0 (2C, Cq), 130.4 (1C, CHar), 130.3 (1C, CHar), 129.3 (1C, Cq), 127.1 (1C, CHar), 122.7 (1C, CHar), 120.6 (q, 1JCF = 276.2 Hz, CF3), 116.5 (1C, CHar), 115.9 (1C, CHar), 115.8 (1C, CHar), 55.6 (1C, OCH3). Signal at 140.7 observed as a doublet due to low intensity. Spectrum contains residual grease at 29.9 ppm.
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