天然产物骨架中取代基的13C核磁共振自动识别

Computers & chemistry Pub Date : 2002-11-01 DOI:10.1016/S0097-8485(02)00029-3

Marcelo J.P Ferreira , Francimeiry C Oliveira , Sandra A.V Alvarenga , Patrı́cia A.T Macari , Gilberto V Rodrigues , Vicente P Emerenciano

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引用次数: 16

摘要

本文的目的是提出一种程序，利用13C核磁共振识别取代基，这是连接到天然产物的碳骨架。为此，开发了一个新版本的macro程序，它提供了一个数据库，其中包含了在最不同的萜类化合物中发现的161种取代基类型。这个新版本在识别60种化合物的取代基中得到了广泛的测试，这些化合物在去除不属于碳骨架的信号后，用于使用专家系统SISTEMAT的其他程序测试骨架的预测。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Automatic identification by 13C NMR of substituent groups bonded in natural product skeletons

The aim of this paper is to present a procedure that utilizes ¹³C NMR for identification of substituent groups which are bonded to carbon skeletons of natural products. For so much was developed a new version of the program macrono, that presents a database with 161 substituent types found in the most varied terpenoids. This new version was widely tested in the identification of the substituents of 60 compounds that, after removal of the signals that did not belong to the carbon skeleton, served to test the prediction of skeletons by using other programs of the expert system SISTEMAT.

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