An automated analysis pipeline is outlined that helps unlock the true potential of late stage functionalisation (LSF). LSF is an extremely powerful strategy, of increasing importance, for the rapid expansion and exploration of structure–activity relationships in life science applications. However, broad use installing various groups on multiple parent compounds shifts the bottle-neck from synthesis to the elucidation of product structure. To address this key limitation, we have developed a high-throughput, automated and reliable methodology for product structure determination. This approach is based on chemical shift calculations and probabilistic DP4 analysis. It uses easily generated, unassigned HSQC data and can easily accommodate other data from NMR or other techniques within its scheme and provides a significant advance in unlocking the potential of LSF for rapid SAR exploration. This method has been applied to the products of LSF reactions, regioisomeric compounds from our compound collection and for the mapping of regioselectivity in LSF reactions, from which its accuracy and utility is assessed.

中文翻译：

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挖掘后期功能化的潜力：快速表征多种区域异构产物的准确，全自动方法

概述了自动分析管道，可帮助释放后期功能化（LSF）的真正潜力。对于快速扩展和探索生命科学应用中的结构-活动关系，LSF是一种日益重要的极其强大的策略。但是，在多种母体化合物上安装各种基团的广泛使用将瓶颈从合成转移到了产物结构的阐明。为了解决这一关键限制，我们开发了一种用于确定产品结构的高通量，自动化和可靠的方法。该方法基于化学位移计算和概率DP4分析。它使用容易生成的 未分配的HSQC数据，并且可以轻松地容纳其方案中来自NMR或其他技术的其他数据，并在释放LSF用于快速SAR探索的潜力方面取得了重大进展。此方法已应用于LSF反应的产物，来自我们化合物收藏的区域异构化合物以及LSF反应中区域选择性的作图，从中可以评估其准确性和实用性。