1-Pentyl-3-(4-methoxy-1-naphthoyl)indole and 2-(2-methoxy-phenyl)-1-(1-pentyl-1H-indol-3-yl)-ethanone: X-ray structures and computational studies

Add time:07/23/2019    Source:sciencedirect.com

1-Pentyl-3-(4-methoxy-1-naphthoyl)indole (shortly named JWH-081) (1) and 2-(2-methoxy-phenyl)-1-(1-pentyl-1H-indol-3-yl)-ethanone (shortly named JWH-250) (2), are examples of cannabinoids which were characterized by FTIR, UV–Vis, multinuclear NMR spectroscopy and single crystal X-ray diffraction method. The geometries of the studied compounds were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. Electronic spectra were calculated by TDDFT method. In general, the predicted bond lengths and angles are in a good agreement with the values based on the X-ray crystal structure data.

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