Sherlock-一个免费的和开源的系统，用于从 NMR 数据中计算机辅助有机化合物结构解析。

Sherlock-A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data.

机构信息

Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University, 07743 Jena, Germany.

CNRS, Université de Reims Champagne-Ardenne, ICMR, 51097 Reims, France.

出版信息

Molecules. 2023 Feb 2;28(3):1448. doi: 10.3390/molecules28031448.

DOI:10.3390/molecules28031448

PMID:36771127

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9920390/

Abstract

The structure elucidation of small organic molecules (<1500 Dalton) through 1D and 2D nuclear magnetic resonance (NMR) data analysis is a potentially challenging, combinatorial problem. This publication presents Sherlock, a free and open-source Computer-Assisted Structure Elucidation (CASE) software where the user controls the chain of elementary operations through a versatile graphical user interface, including spectral peak picking, addition of automatically or user-defined structure constraints, structure generation, ranking and display of the solutions. A set of forty-five compounds was selected in order to illustrate the new possibilities offered to organic chemists by Sherlock for improving the reliability and traceability of structure elucidation results.

摘要

通过一维和二维核磁共振（NMR）数据分析阐明小分子（<1500 道尔顿）的结构是一个具有挑战性的组合问题。本出版物介绍了 Sherlock，这是一款免费的开源计算机辅助结构解析（CASE）软件，用户可以通过灵活的图形用户界面控制基本操作链，包括光谱峰选择、添加自动或用户定义的结构约束、结构生成、对解决方案进行排名和显示。选择了四十五种化合物来说明 Sherlock 为有机化学家提供的新可能性，以提高结构解析结果的可靠性和可追溯性。