N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trichloroacetamido)benzamide

The structure of N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trichloroacetamido)benzamide was verified by using a combination of 1D and 2D NMR techniques. Fully assigned data from 1D NMR (1H, 13C and DEPT 135) and 2D NMR (COSY, HMQC, HMBC) spectra was presented for the compound. The 1H NMR spectrum of the ABX spin system in the benzodioxol moiety was simulated to predict the corresponding nJHH coupling constants. The spectral assignments for the structure were supported by interpretive library search and HOSE predictions.