Department of Medicinal Chemistry & Pharmacognosy and Institute for Tuberculosis Research, College of Pharmacy, University of Illinois at Chicago , 833 South Wood Street, Chicago, Illinois 60612, United States.
J Org Chem. 2013 Oct 4;78(19):9963-8. doi: 10.1021/jo4011624. Epub 2013 Sep 6.
The characteristic signals observed in NMR spectra encode essential information on the structure of small molecules. However, extracting all of this information from complex signal patterns is not trivial. This report demonstrates how computer-aided spectral analysis enables the complete interpretation of 1D (1)H NMR data. The effectiveness of this approach is illustrated with a set of organic molecules, for which replicas of their (1)H NMR spectra were generated. The potential impact of this methodology on organic chemistry research is discussed.
在 NMR 光谱中观察到的特征信号编码了关于小分子结构的重要信息。然而，从复杂的信号模式中提取所有这些信息并非易事。本报告展示了计算机辅助光谱分析如何能够实现对 1D（1）H NMR 数据的完整解释。该方法的有效性通过一组有机分子的（1）H NMR 光谱副本得到了说明。讨论了这种方法对有机化学研究的潜在影响。
