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新香茶菜素是从中草药显脉叶香茶菜中提取出来的一种天然有机二萜化合物．由 Ｘ 射线衍射测定结果可知，其晶体属单斜晶系，空间群为 Ｐ２１ ，α＝ ０ ．６７７６（２） ，ｂ ＝ １ ．４６４０（８） ，ｃ ＝ １ ．１４１２（５）ｎ ｍ ，β＝ ９５ ．７１°（３） ， Ｚ＝ ２ ．晶体结构表明，分子中含有一个α－ 亚甲基环戊基乙酸酯和一个四氢γ－ 吡喃酮结构，这两种结构中与环直接键连的双键部分具有一定的内应力，是反应活性区．由量子化学计算结果可知，该分子的 Ｈ Ｏ Ｍ Ｏ 主要是由α－ 亚甲基环戊基乙酸酯的 Ｃ＝ Ｃ 双键原子所组成， Ｌ Ｕ Ｍ Ｏ 主要是由四氢γ－ 吡喃酮的 Ｃ＝ Ｏ 双键原子所组成， Ｌ Ｕ Ｍ Ｏ 是一个π Ｍ Ｏ．
New Cha Cha Cha Su is a natural organic diterpene compound extracted from the Chinese herbal medicine veined tea. The result of X-ray diffraction measurement shows that the crystal is monoclinic with space group P21 and α = 0. 6776 (2), b = 1. 4640 (8), c = 1. 1412 (5) n m, β = 95. 71 ° (3), Z = 2. The crystal structure shows that the molecule contains an α-methylenecyclopentyl acetate and a tetrahydropyranyl pyranone structure. The double bond moiety directly bonded to the ring in both structures has some internal stress, Reactive zone. From the results of quantum chemistry calculation, it is found that the H O M O of the molecule mainly consists of C = C double bond atoms of α-methylenecyclopentyl acetate, and L U M O is mainly composed of tetrahydropyranylpyridium Pyranone C = O double bond atoms, L U M O is a π M O.