蔗糖卤代衍生物甜度与分子能量的关系研究

Relationship between sweetness of sucrose-halogenated derivatives and molecular energy

蔗糖甜度与分子上的8个羟基密切相关,使用亲油性卤原子,取代蔗糖分子的葡糖基和果糖基上特殊位置的羟基,可以使蔗糖甜味明显增强,这些特殊位置包括C-4、C-1'、C-4'和C-6'。用化学软件Hyperchem7.5,采用PM3半经验量子化学方法计算了16个蔗糖卤代衍生物的5种量子化学结构参数,取其中的12组数据进行分析,结果表明,蔗糖衍生物的甜度与其本身的总能量的大小有着密切的关系,并计算分子的电荷分布,从电荷分布进一步证明它们之间的关系,经过分析得出结论:运用该模型,能够通过计算蔗糖衍生物总能量的大小预测其他卤代蔗糖的甜度的大小。

Sucrose sweetness was closely related to eight hydroxyl groups of the sucrose molecule. Using lipophilicity halogen atoms, strong enhancement of sucrose sweetness was achieved by replacing the specific hydroxyl groups of glucosyl and fructosyl in sucrose, and the specific position including C-4, C-1＇, C-4＇ and C-6＇. Using software Hyperchem 7.5, 5 kinds of quantum chemistry structural parameter of 16 sucrose-halogenated derivatives were calculated by PM3 semi-empirical quantum chemical method. Data of 12 groups were chosen for analysis. It showed that the sweetness of sucrose derivatives and total energy of molecule was closely related, and the molecule charge distributions were calculated and the further relationship was proved. In conclusion, using this method, the sweetness of some halogenated sucrose could be predicted by calculating the total energy of sucrose derivatives.