利用密度泛函理论研究葡萄籽中甜味物质的性质  

The properties of sweet substances in grape seeds studied by density functional theory

作　　者：齐于太 张颖异 侯英敏[1] 王一[1] 郁玲 QI Yutai;ZHANG Yingyi;HOU Yingmin;WANG Yi;YU Ling(School of Biological Engineering, Dalian Polytechnic University, Dalian 116034, China;Network Information Center, Dalian Polytechnic University, Dalian 116034, China)

机构地区：[1]大连工业大学生物工程学院,辽宁大连116034 [2]大连工业大学网络信息中心,辽宁大连116034

出　　处：《大连工业大学学报》2019年第5期334-337,共4页Journal of Dalian Polytechnic University

基　　金：辽宁省自然科学基金项目(20180550765)

摘　　要：利用密度泛函理论,研究了葡萄籽中6种甜味物质的几何结构与电子结构。深入探讨葡萄籽中甜味物质甜度的影响因素。研究结果表明,6种具有甜味的化合物,其葡萄糖苷上碳原子与氧原子之间的键长,键角以及二面角的大小非常相近。在这6种化合物中,异构-二氢红花菜豆酸-3′-氧-β-吡喃葡萄糖苷(化合物5)甜度最高,其LUMO轨道的能量为-0.083 9 au,是6种化合物中轨道能量最低的;异落叶松脂素-吡喃葡萄糖苷(化合物6)的甜度最低,其LUMO轨道能量为-0.017 9 au,是6种化合物中轨道能量最高的。The geometric and electronic structures of six sweet-tasting compounds in grape seeds were studied by density functional theory(DFT). The factors affecting the sweetness of sweet substances in grape seeds were discussed. The results showed that the bond lengths, bond angles and dihedral angles between carbon and oxygen atoms on glucoside of six sweet compounds are very similar. Among the six compounds, isomeric-dihydrosafflower-3′-oxo-beta-pyran-glucoside(compound 5) has the highest sweetness, and its LUMO orbital energy is-0.083 9 au, which is the lowest among the six compounds. The sweetness of isolarch resin-glucopyranoside(compound 6) is the lowest, and its LUMO orbital energy is-0.017 9 au, which is the highest among the six compounds.

关 键 词：葡萄籽 密度泛函理论 葡萄糖苷 

分 类 号：TS255.1[轻工技术与工程—农产品加工及贮藏工程]