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天然产物自动结构解析的最新进展。

Recent developments in automated structure elucidation of natural products.

作者信息

Steinbeck Christoph

机构信息

Cologne University Bioinformatics Center (CUBIC), Zulpicher Strasse 47, 50674 Koln, Germany.

出版信息

Nat Prod Rep. 2004 Aug;21(4):512-8. doi: 10.1039/b400678j. Epub 2004 Jul 14.

Abstract

Advancements in the field of Computer-Assisted Structure Elucidation (CASE) of Natural Products achieved in the past five years are discussed. This process starts with a dereplication procedure, supported by structure-spectrum databases. Both commercial and free products are available to support the procedure. A number of new programs,as well as advancements in existing ones, are presented. Finally, the option to validate the result by an independent procedure, a high quality ab initio quantum mechanical calculation, is discussed.

摘要

讨论了过去五年中天然产物计算机辅助结构解析(CASE)领域取得的进展。这个过程从一个由结构光谱数据库支持的去重复程序开始。有商业和免费产品可用于支持该程序。介绍了一些新程序以及现有程序的进展。最后,讨论了通过独立程序(高质量的从头算量子力学计算)验证结果的选项。

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