量子化学辅助计算在解析天然产物化学结构中的应用

Application of quantum chemical calculation methods in natural product structural elucidation

天然产物的化学结构鉴定直接影响研究者对其生物活性和靶向作用的深入研究,而准确快捷地解决结构鉴定问题,特别是立体化学问题,却因天然产物结构的复杂性而不断面临挑战。近年来,以Gaussian软件为载体发展的量子化学辅助计算如电子圆二色谱、振动圆二色谱、比旋光度和核磁共振等方法,为解决复杂天然产物结构鉴定提供了一种便捷工具。本文结合近年来一些较复杂天然产物化学结构的成功解析,就Gaussian辅助计算的应用进行简要综述,以期为该类技术的更广泛研究和应用提供一定参考。

Structural identification of natural products is the foundation for biological activity evaluation and further targeting action research. However,exact and prompt solutions to the structures,in particular,for the stereochemical problems derived from inherent variability and complexity of natural products,have been faced with challenges. In recent years,the quantum chemistry calculation methods（ECD,VCD,OR,NMR and others）on the basis of Gaussian software undoubtedly provide a powerful tool for the structure elucidation of complex natural products. This review summarizes some successful cases of Gaussian calculation on structure elucidation with a purpose of broadening research and applications of this method.