| 计算机辅助结构解析——链状异构体的产生及挑选 |
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| 引用本文： | 朱思俞,张金碚.计算机辅助结构解析——链状异构体的产生及挑选[J].高等学校化学学报,1981,2(3):309. |
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| 作者姓名： | 朱思俞 张金碚 |
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| 作者单位： | 南开大学元素有机化学研究所 |
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| 摘 要： | 完成了一个计算机程序LYCT,可对给定的分子式列出全部链状异构体,并按给定的好结构和坏结构进行挑选。用本程序得出了一系列化合物的链状异构体总数,和已有的相似程序的结果并不相同,故讨论了其差别以证明本程序结果的正确性。最后用一个例子说明如何应用本程序辅助进行结构解析。
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| 收稿时间： | 1980-04-19 |
COMPUTER-ASSISTED STRUCTURAL ELUCIDATION CONSTRAINED GENERATION OF ACYCLIC ISQMERS |
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| Zhu Siyu,Zhang Jinpei.COMPUTER-ASSISTED STRUCTURAL ELUCIDATION CONSTRAINED GENERATION OF ACYCLIC ISQMERS[J].Chemical Research In Chinese Universities,1981,2(3):309. |
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| Authors: | Zhu Siyu Zhang Jinpei |
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| Institution: | Institute of Elemento-Organic Chemstry, Nankai University, Tianjing |
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| Abstract: | A program LYCT which can generate an exhaustive, nonredundant list of all the acyclic structural isomers of a given empirical formula has been completed. It can also prune these isomers by means of feeding the program with “BADLIST” and “GOODLIST”. The numbers of isomers of some compounds resulted from LYCT are however, inconsistent with previous data1.9], The differences are discussed to demonstrate the validity of this program. An example illustrating the use of LYCT is presented. |
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