摘 要：中国茶文化在国内外传播都比较普遍，普洱茶就是其中一种较受欢迎的品种。普洱茶是我国云南省的一种地理标志产品，由于香气高锐持久，滋味浓醇，所以许多的人都喜欢自己动手冲泡品饮，导致需求量日益增加，对于研究普洱茶香气活性化合物成分就有必要了。目前，用QSAR法在分子结构-香强度构效关系的研究领域中都比较少。本文是用密度泛函理论的方法计算普洱茶中某些香气活性化合物分子的量子化学参数。运用Gaussian03和ChemBio3D相结合计算分子的特性参数，再结合SPSS11。5统计数据分析软件，采用Stepwise法来进入参数建立逐步回归方程（QSAR方程），分析检验模型的准确性和可靠性。结果表明：总能量Energy、沸点BP、非氢原子最正电荷q+对普洱茶的香气强度有很大影响，总能量Energy越小，香气强度值越大，活性越好；沸点BP越小，香气强度值越大，活性越好；非氢原子最正电荷q+越小，香气强度值越大，活性越好。77934

毕业论文关键词： 普洱茶；活性香气化合物；3D-QSAR；量子化参数；香气强度

Abstrct:Chinese culture of tea at home and abroad are more common, Pu'er tea is one of the more popular varieties。 Pu'er tea is a geographical indication product of Yunnan Province in China。 Because of its high aroma and strong flavor, many people like to drink their own hands and drink, which leads to the increasing demand。 For the study of Puer tea aroma active compound It is necessary。 At present, the QSAR method is less in the field of molecular structure-fragrant structure-activity relationship。 In this paper, density chemical theory is used to calculate the quantum chemical parameters of some aroma active compounds in Pu'er tea。 Gaussian03 and ChemBio3D were used to calculate the characteristic parameters of the molecule。 Combined with SPSS11。5 statistical data analysis software, stepwise method was used to establish the stepwise regression equation (QSAR equation) to analyze the accuracy and reliability of the test model。 The results show that “Energy”, the boiling point “BP” and the non-hydrogen atom positive charge “q +” have a great influence on the aroma intensity of Pu'er tea。 The smaller “Energy”, the better the aroma intensity, the better the activity, the smaller the boiling point “BP”, The higher the intensity value, the better the activity; the smaller the positive charge “q +” of the non-hydrogen atom, the greater the aroma strength value, the better the activity。

Key Words: Pu'er tea;active aroma compounds;3D-QSAR;quantization parameters; aroma intensity。

目录

1 文献综述 1

1。1 研究背景与目的 1

1。2 研究现状 2

1。3 香气形成机理的研究进展 2

1。4 本课题的研究内容 3

2、研究原理及方法 4

2。1 定量构效关系（Q-SAR） 4

2。2计算方法 5

2。2。1 SYBYL软件 5

2。2。2 3D-QSAR研究方法 6

2。2。3 Gaussion软件 7

2。2。4 SPSSS（Statistical Product and Service Solutions）数据统计分析 7

2。2。5 Stepwise逐步线性回归 8

3。普洱茶香气活性化合物的研究