X-ray and computer simulation studies of bioactive molecules : cyclopenta[a]phenanthrenes, isoprenalines, and furo (and thieno) [2,3-h][1,6]naphthyridines

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タイトル: X-ray and computer simulation studies of bioactive molecules : cyclopenta[a]phenanthrenes, isoprenalines, and furo (and thieno) [2,3-h][1,6]naphthyridines

タイトル別名: 生理活性分子のX線及び計算機シミュレーションによる研究 : シクロペンタ[a]フェナントレン,イソプレナリン,及びフロ(及びチエノ)[2,3-h][1,6]ナフチリジン誘導体

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Contents / p4 (0006.jp2)
CHAPTER1 Introduction / p1 (0007.jp2)
1.1 Usefulness of Computer Simulations / p4 (0009.jp2)
1.2 Molecular Mechanics and Molecular Dynamics / p5 (0009.jp2)
1.3 Semi-Empirical Quantum Mechanics(AM1) / p11 (0012.jp2)
1.4 Structural Basis as obtained by X-ray Diffraction / p12 (0013.jp2)
References / p15 (0014.jp2)
CHAPTER2 Conformational Properties of Cyclopenta[a]phenanthrenes Having Rigid Molecular Skeletons / p19 (0016.jp2)
2.1 Introduction / p19 (0016.jp2)
2.2 Method / p26 (0020.jp2)
2.3 Results and Discussion / p29 (0021.jp2)
2.4 Summary / p38 (0026.jp2)
References / p39 (0026.jp2)
CHAPTER3 Conformational Properties of Isoprenaline Derivatives Having Flexible Side Chains / p41 (0027.jp2)
3.1.Introduction / p41 (0027.jp2)
3.2.Experimental / p43 (0028.jp2)
3.3 Methods of Conformational Analysis / p46 (0030.jp2)
3.4 Results / p48 (0031.jp2)
3.5 Discussions / p58 (0036.jp2)
Summary / p62 (0038.jp2)
References / p63 (0038.jp2)
CHAPTER4 Molecular Structures of Furo and Thieno Derivatives of 5-Amino-8-methyl-1,2-dihydro〔2,3-h〕〔1,6〕naphthyridines:New Heterocyclic Compounds / p65 (0039.jp2)
4.1 Introduction / p65 (0039.jp2)
4.2 Experimental / p67 (0040.jp2)
4.3 Theoretical Methods / p67 (0040.jp2)
4.4 Results and Discussion / p69 (0041.jp2)
Summary / p82 (0048.jp2)
References / p83 (0048.jp2)
Appendices / p85 (0049.jp2)
I.Tables of Atomic Parameters / p85 (0049.jp2)
II.Fo and Fc Tables / p102 (0058.jp2)