中文摘要：

采用1D和2D NMR技术对血管紧张素转化酶抑制剂群多普利在CDCl3溶液中存在的两种构象进行了结构解析,并结合分子动力学和密度泛函理论方法对其进行了结构的几何优化和能量计算.结果表明,群多普利因分子中酰胺键的旋转而形成反式构象A和顺式构象B,两种构象的能量差为6.35 kJ/mol,且顺式构象为该药物的优势构象.

英文摘要：

Trandolapril,a potent inhibitor of angiotensin converting enzyme,was studied by nuclear magnetic resonance（NMR） spectroscopy.It was found that trandolapril had two conformations in CDCl3,and conformer A could converted gradually into conformer B at room temperature.The two conformations of trandolapril were elucidated by NMR spectroscopy and in combination with structural simulation based on density function theory（DFT）.The results show that the two conformers of trandolapril interchange via rotation about the amide bond,and the conformer B（cis） is the preferred conformation.The energy difference of two conformers is 6.35 kJ/mol.