請用此 Handle URI 來引用此文件: http://hdl.handle.net/11455/16776
標題: 四-醯氧-四''-丁基氨基甲酸-四,四''-聯苯類抑制劑構形分析
Conformational analysis of 4-Acyloxy-4''-N-n-Butylcarbamyl-4,4''-Biphenyls
作者: 邱俊宇
Chiu, Chun-Yu
關鍵字: Conformational analysis
構形分析
出版社: 化學系所
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摘要: 本論文主要研究四-醯氧-四''-丁基氨基甲酸-四,四''-聯苯類抑制劑, 4-(Acetoxy、n-Pentanoyloxy、n-Heptanoyloxy、n-Nonanoyloxy、Phenylacetoxy、Biphenylacetoxy、Triphenylacetoxy、Benzoyloxy、Trichloroacetoxy、Trimethylacetoxy)-4''-N-n-Butylcarbamyl-4,4''-Biphenyl (1-10),對乙醯膽鹼酯酵素、丁醯膽鹼酯酵素、脂肪酵素,皆可產生抑制作用,為了瞭解抑制劑的活性(activity),應先瞭解抑制劑結構的特質,可以幫助我們瞭解抑制劑在各反應系統反應狀況的特性。使用Gaussian 03計算軟體來進行分子結構的幾何優化以及使用逐步轉動化學鍵方法,對抑制劑進行構形分析,探討改變對位取代基的最低能量構形、二面角、電荷和旋轉障礙的狀況,以及將理論計算值與σ*、Es、π和抑制劑常數作線性迴歸,來檢視預測其相關性。 抑制劑分子結構的能量與σ*、Es、π有高度線性關係。旋轉能障與丁醯膽鹼酯酵素抑制常數有高度線性關係。乙醯膽鹼酯酵素的抑制常數與分子結構的能量有高度線性關係。抑制劑的取代基常數和抑制劑醯氧基碳上化學位移作線性迴歸,呈現高度線性關係,而對抑制劑氨基甲酸碳上化學位移作線性迴歸,呈現中度線性關係,推測改變四-醯氧-四''-丁基氨基甲酸-四,四''-聯苯類上的取代基與氨基甲酸上的碳有點距離,而使其線性關係下降。
URI: http://hdl.handle.net/11455/16776
其他識別: U0005-0107201020490900
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