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化学合成的3D打印反应器自动生成，使用ChemSCAD进行数字化

Automatic Generation of 3D-Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD

作者：Wenduan Hou;Andrius Bubliauskas;Philip J. Kitson;Jean-Patrick Francoia;Henry Powell-Davies;Juan Manuel Parrilla Gutierrez;Przemyslaw Frei;J. Sebastián Manzano;Leroy Cronin;

DOI：https://doi.org/10.1021/acscentsci.0c01354

发表时间：2021年

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摘要

我们描述了一个系统ChemSCAD，用于基于化学操作、物理参数和合成顺序创建数字反应器，以生产特定目标化合物，以表明该系统可以翻译抗病毒化合物利巴韦林的克级批量合成（三步骤收率43％），嗜睡症药物莫达非尼（三步骤收率60％）和抗癌药洛莫司汀合成的批量和流动实例（两步骤批量收率65％）均达到96％或更高的纯度。使用ChemSCAD系统开发的化合物合成，包括反应器设计和分析数据，可以存储在数据库存储库中，需要的信息以便对反应器合成进行评估和改进是容易共享和版本化的。


Abstract

We describe a system, ChemSCAD, for the creation of digital reactors based on the chemical operations, physical parameters, and synthetic sequence to produce a given target compound, to show that the system can translate the gram-scale batch synthesis of the antiviral compound Ribavirin (yield 43% over three steps), the narcolepsy drug Modafinil (yield 60% over three steps), and both batch and flow instances of the synthesis of the anticancer agent Lomustine (batch yield 65% over two steps) in purities greater than or equal to 96%. The syntheses of compounds developed using the ChemSCAD system, including reactor designs and analytical data, can be stored in a database repository, with the information necessary to critically evaluate and improve upon reactionware syntheses being easily shared and versioned.


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