Topology of the Interconversion Pathway Networks of Cycloheptane Conformations and Those of Related n-Membered Rings
Topology of the Interconversion Pathway Networks of Cycloheptane Conformations and Those of Related n-Membered Rings
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DOI：
10.1246/bcsj.20110252
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发表时间：
2013-02-15
影响因子：
4
通讯作者：
Terada, Hiroshi
中科院分区：
文献类型：
--
作者：
Goto, Satoru;Komatsu, Kazushi;Terada, Hiroshi
我们，一个由数学家和化学家组成的合作小组，之前报道过 n 元脂环族化合物 (n = 5、6 和 7) 的构型空间与 (n - 4) 维表面 Sn-4 微分同胚 (S. Goto, K. Komatsu, Hiroshima Mathematical Journal 2012 42, 115-126)。在目前的工作中，我们将具体构象及其相互转化路径网络分布在构象散射流形上，随机计算脂环族化合物（环戊烷、环己烷和环庚烷）的优化构象。这些化合物的构象散射流形，即构象的“世界地图”，取决于环内扭转角的自由度。目前的计算研究证实，环己烷的世界地图由一个紧凑的二维表面S-2组成，相当于传统的环褶皱坐标空间。然后我们声称环庚烷的世界地图存在于紧凑的三维表面S-3（3-流形）中。由于这一系列研究合理化了含有小、中、大环部分的环状化合物的转化世界图及其各种联系，因此可能为改善此类药用资源提供机会。
We, a collaboration group of mathematician and chemists, previously reported that the configuration space of n-membered alicyclic compounds (n = 5, 6, and 7) is diffeomorphic to (n - 4)-dimensional surface Sn-4 (S. Goto, K. Komatsu, Hiroshima Mathematical Journal 2012 42, 115-126). In the present work, we spread concrete conformations and their interconversion pathway networks over a conformational scattering manifold, stochastically computing the optimized conformations of the alicyclic compounds (cyclopentane, cyclohexane, and cycloheptane). The conformational scattering manifold, namely "world map" of conformation, of these compounds depends on the degree of freedom in the endocyclic torsion angles. The present computational study confirmed that the world map of cyclohexane consists of a compact two-dimensional surface S-2 equivalent to a traditional ring-puckering coordinate space. We then claim the world map of cycloheptane exists in a compact three-dimensional surface S-3 (3-manifold). Since these series of studies rationalizes the world map of transformation of the cyclic compound containing small-, medium-, and large-size ring portions and their various connections, it might give an opportunity to improve such medicinal resources.