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博碩士論文 etd-0804110-113443 詳細資訊
Title page for etd-0804110-113443
論文名稱
Title
建構台灣軟珊瑚所產雙萜類分子之立體結構資料庫
Constructing a 3D Structure Database of Diterpenoids Produced from Formosa Soft Corals
系所名稱
Department
畢業學年期
Year, semester
語文別
Language
學位類別
Degree
頁數
Number of pages
93
研究生
Author
指導教授
Advisor
召集委員
Convenor
口試委員
Advisory Committee
口試日期
Date of Exam
2010-06-17
繳交日期
Date of Submission
2010-08-04
關鍵字
Keywords
立體結構、資料庫、海洋天然物
database, three-dimensional structure, marine natural products
統計
Statistics
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中文摘要
近年來海洋天然物在藥物開發的應用上日漸廣泛。而台灣的地理位置與氣候更是造就豐富的海洋生物多樣性。因此需要思考建構一套屬於台灣的海洋天然物資料庫。本研究目標即為建構台灣海洋天然物資料庫,初步將收集部分台灣軟珊瑚所產雙萜類化合物予以編排成具有藥物研發特色之資料庫。本資料庫除一般化合物之物化性質與生物活性項目外,重點項目為建構其三維立體結構。為建構正確之化合物三維立體結構,本研究利用能量最小化計算反覆對比於文獻中核磁共振光譜資訊,找出建構三維立體結構容易出現錯誤的骨架形式部位,進一步討論骨架形式與立體結構之相關性與除錯的方法。另利用化合物之核磁共振結構,分析與探討立體結構與位能特性。
Abstract
In recent years, marine natural products in drug development increasingly wide range of applications. Both Taiwan's geographical location and climate are creating a rich marine biodiversity. Hence there is needed to construct a marine natural product database which with Taiwan features. The goal of this study is to establish a Taiwan's marine natural product database, with preliminary collected Formosan soft coral diterpenoids natural products from Taiwan for drug development features. The database included normal physical and chemical properties of compounds and biological activity assay from literature. Key project for the database is to construct three-dimensional structure information for marine natural products. In this study, it was to build and to check the correct three-dimensional structure by use of computer simulation study comparing with nuclear magnetic resonance (NMR) spectroscopy information from literature. The identification of the folding errors in three-dimensional structure of various compound skeleton types by computer was also discussed. And there was also discussed the relationship between potential energy and three-dimensional structure of compounds by compare with computer simulated structure and NMR structure.
目次 Table of Contents
謝誌 -------------------------------------------------------------------------- I
中文摘要 ------------------------------------------------------------------- II
Abstract ---------------------------------------------------------------------- III
目錄 ------------------------------------------------------------------------- IV
表目錄 ---------------------------------------------------------------------- VI
圖目錄 ---------------------------------------------------------------------- VII
壹、前言
一、海洋天然物與藥物開發-------------------------------------------------------- 1
二、海洋天然物資料庫-------------------------------------------------------------- 4
三、兼具藥物開發與台灣特色的海洋天然物資料庫-------------------- 5
四、海洋天然物三維結構在藥物開發的應用----------------------------------- 6
(1)以核磁共振實驗建立海洋天然物三維結構的方法------------------7
(2)以電腦程式計算海洋天然物三維結構的正確性---------------------8
五、分子三維結構與能量間的關聯性-------------------------------------------- 9
六、研究目的 ------------------------------------------------------------------------- 9
貳、材料與方法
一、建構海洋天然物資料庫-------------------------------------------------------- 12
二、海洋天然物資料庫 3D 結構的建立---------------------------------------- 13
(1) 2D轉換3D結構---------------------------------------------------------------- 13
(2) 2D投影判斷法----------------------------------------------------------------- 14
(3) 核磁共振光譜資訊 (NOE) 校正法---------------------------------------- 14
三、利用核磁共振光譜法定出的樣本分子 3D 結構 (NMR_1-22) 來尋找最穩定分子立體結構之規則---------------------------------- 15
參、結果
一、海洋天然物資料庫之建立----------------------------------------------------- 20
(1) 資料庫內容--------------------------------------------------------------------- 20
(2) 海洋天然物資料庫之 3D 結構建立結果—二維投影判斷法------- 22
(3) 二維投影判斷法所遇到的問題與解決方式------------------------------ 23
(4) 海洋天然物資料庫之 3D 結構建立結果—NOE校正法------------- 29
二、利用核磁共振光譜法定出的樣本分子 3D 結構 (NMR_1-22) 來尋找最穩定分子立體結構之規則與分類結果--------------------- 30
肆、討論--------------------------------------------------------------------- 34
伍、參考文獻--------------------------------------------------------------- 40
陸、圖表--------------------------------------------------------------------- 44
附錄A ------------------------------------------------------------------------ 65
附錄B ----------------------------------------------------------------------- 76
V
附錄C ----------------------------------------------------------------------- 77
附錄D ----------------------------------------------------------------------- 78
附錄E ----------------------------------------------------------------------- 79
附錄F ----------------------------------------------------------------------- 80
附錄G ----------------------------------------------------------------------- 81
附錄H ----------------------------------------------------------------------- 82
附錄 I ------------------------------------------------------------------------ 83
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