【摘 要】
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In this paper, we describe a method for calculating the three-dimensional structure ofantagonist drug codeine by means of one- and two-dimensional NMR and comp
【机 构】
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Laboratory of Magnetic Resonance and Atomic and Molecular Physics,Wuhan Institute of Physics, Academ
【出 处】
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Science in China,Ser.B
论文部分内容阅读
In this paper, we describe a method for calculating the three-dimensional structure ofantagonist drug codeine by means of one- and two-dimensional NMR and computer tech-niques. The calculation of molecular mechanics is based on NMR data, so we call it NMRmolecular graphics (NMRMG). With codeine as a demonstration. we find that the molecularstructure data from NMRMG are in quite good agreement with those by X-ray diffractionmeasurement. NMRMG can be utilized to study configuration and conformation of naturalproducts, especially rigid structure compounds in solution.
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 tech-niques. The calculation of molecular mechanics is based on NMR data, so we call it NMRmolecular 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 .
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