Computer-assisted constitutional assignment of large molecules:: COCON analysis of ascomycin
Computer-assisted constitutional assignment of large molecules:: COCON analysis of ascomycin
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DOI：
10.1021/ol990725b
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发表时间：
1999-09-09
期刊：
影响因子：
5.2
通讯作者：
Köck, M
中科院分区：
文献类型：
--
作者：
Junker, J;Maier, W;Köck, M
[图表]讨论了子囊霉素 (1) 的计算机辅助组成分配。此示例表明，基于 NMR 的结构生成器 COCON 能够分析涵盖所有已知大小和复杂性范围的有机分子数据集。子囊霉素的结构建议通过使用计算机程序 SpecEdit 计算 C-13 NMR 化学位移进行了验证，黄曲霉毒素 B-1 (2)、11-羟基鱼藤酮 (3) 和血文妥星 (4) 的数据集还证明了通过预组织输入数据实现的 COCON 计算时间的缩短。
[GRAPHICS]The computer-assisted constitutional assignment of ascomycin (1) is discussed. This example demonstrates that the NMR-based structure generator COCON is able to analyze data sets of organic molecules covering the full known range in size and complexity. The structural proposals of ascomycin were validated by calculating the C-13 NMR chemical shifts using the computer program SpecEdit, The enhanced calculation time of COCON achieved by preorganizing the input data is also demonstrated for the data sets of aflatoxin B-1 (2), 11-hydroxyrotenone (3), and haemoventosin (4).