^1H, ^1^3C and ^2^9Si NMR spectroscopy and molecular dynamics (MD) methods were employed to study the structure of the four synthesized silatrane compounds-(3R,4S)-1-chloromethyl silatrane-4-carboxylic acid (1), (3R,4S)-1-chloromethyl-3-methyl-silatrane-4-carboxylic acid (2), and their corresponding triethylamine salts (3), (4). The 2D ^1H-^1H COSY and ^1^3C-^1H COSY experiments and 1D spectrum simulation were carried out for assigning ^1H NMR spectrum. From the NMR data, it was derived that the substitution of 4-carboxylic acid group on the title compounds causes the atrane framework distorted, and the unsubstituted two adjacent -CH2-CH2-O- chains distorted as two staggered gauche conformations. The MD calculation supports the conclusion. Furthermore, no conformation transitions were found for the title compounds. The ^2^9Si NMR data indicate that the N-Si dative bond is weakened slightly when the substitutions of the carboxyl group and corresponding salt group in the atrane framework happen, and the effect is stronger than that of the methyl substitution on the equatorial position of the atrane framework.

Key words: C13 NMR SPECTROMETRY, NITROGEN HETEROCYCLICS, PROTON MAGNETIC RESONANCE SPECTROMETRY, SILICON HETEROCYCLICS COMPOUNDS, CONFORMATION, MOLECULAR DYNAMICS