DETERMINATION OF THREE-DIMENSIONAL STRUCTURE OF CODEINE BY NMR MOLECULAR GRAPHICS TECHNIQUES

<正> In this paper, we describe a method for calculating the three-dimensional structure of antagonist drug codeine by means of one- and two-dimensional NMR and computer techniques. The calculation of molecular mechanics is based on NMR data, so we call it NMR molecular graphics (NMRMG). With codeine as a demonstration, we find that the molecular structure data from NMRMG are in quite good agreement with those by X-ray diffraction measurement. NMRMG can be utilized to study configuration and conformation of natural products, especially rigid structure compounds in solution.