几种生物碱、黄酮和醌类化合物性质的理论研究（Theoretical study on properties of several alkaloids, flavones and quinones）.pdfVIP

摘 要 本论文在优化几种生物碱、黄酮和醌类化合物的结构基础上，计算了 1H 13C 它们的 和 的各向同性和各向异性化学位移和红外光谱，通过分析这 些化学位移和光谱波长得到了这类型分子的化学位移和红外光谱波长与结 构的关系规律，这些经验性的规律对实验上对这些分子的 1H-NMR 或 13H-NMR 和红外光普的分析和解谱具定一定的指导意义。 此外，为了寻找黄酮类衍生物分子的最大吸收波长与结构的关系规律， 2- 9 设计了三个系列羟基取代 苯基色原酮模型分子。其中单取代的有 个， 10 双取代的有 个。通过计算发现，当取代羟基在苯环上的位置不同时，最 大吸收波长λmax 有微小的变化，体现一定的规律。这些规律不但帮助我们 深入理解黄酮类化合物的结构，而且在预测这些分子的最大吸收波长具有 参考意义。 关键词：天然有机产物；NMR 和IR ；理论计算；分子设计 Abstract In the present dissertation, the 1H and 13C isotropic and anisotropy chemical shifts and IR wavelength of several Alkaloid, Quinonoids and Flavonoids compounds are calculated on the basis of their optimized geometrical structures, respectively. Some rules on the relationship between chemical shifts and IR wavelength and structures are obtained from analyzing the data. These rules are thought helpful for the analyzing of experimental 1H-NMR, 13C-NMR and IR. In addition, three sets of hydroxyl substituted 2-phenyl-chromone model derivatives are designed to find the relation between maxmium absorption wavelength and molecular structure for the flavonoid. Of these molecules there are nine mono- hysroxyl substituted ones and ten di- hysroxyl substituted ones. From the calculated results it is found that the maxmium absorption wavelength change slightly when the positon of hydroxyl on the benezene ring alters, showing some rules. The rule not only help us deep understanding the structure of flavonoid, but also serve as a guide in predicting maxmium absorption wavelength of the molecules similar to them. Key words: natural organic products; NMR and IR; theoretical calculation; molecular design 目 录 1生物碱、黄酮和醌类化合物的理论研究进展………………