Crystal structure determination of Verinurad via proton-detected ultra-fast MAS NMR and machine learning

IF 3.3 3区 化学 Q2 CHEMISTRY, PHYSICAL
Daria Torodii, Jacob Holmes, Pinelopi Moutzouri, Sten O. Nilsson Lill, Manuel Cordova, Arthur C. Pinon, Kristof Grohe, Sebastian Wegner, Okky Dwichandra Putra, Stefan Tommy Norberg, Anette Welinder, Staffan Schantz, Lyndon Emsley
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引用次数: 0

Abstract

The recent development of ultra-fast MAS (>100 kHz) provides new opportunities for structural characterization in solids. Here we use NMR crystallography to validate the structure of verinurad, a microcrystalline active pharmaceutical ingredient. To do this, we take advantage of 1H resolution improvement at ultra-fast MAS and use solely 1H-detected experiments and machine learning methods to assign all the experimental proton and carbon chemical shifts. This framework provides a new tool for elucidating chemical information from crystalline samples with limited sample volume and yields remarkably faster acquisition times compared to 13C-detected experiments, without the need to employ dynamic nuclear polarization.
通过质子检测超快 MAS NMR 和机器学习确定 Verinurad 的晶体结构
超快速 MAS(100 kHz)的最新发展为固体结构表征提供了新的机遇。在此,我们利用核磁共振晶体学验证了微晶活性药物成分 verinurad 的结构。为此,我们利用超快 MAS 的 1H 分辨率改进,并完全使用 1H 检测实验和机器学习方法来分配所有实验质子和碳化学位移。这一框架为从样品体积有限的晶体样品中阐明化学信息提供了新的工具,与 13C 检测实验相比,采集时间大大缩短,而且无需使用动态核偏振。
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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来源期刊
Faraday Discussions
Faraday Discussions 化学-物理化学
自引率
0.00%
发文量
259
期刊介绍: Discussion summary and research papers from discussion meetings that focus on rapidly developing areas of physical chemistry and its interfaces
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