High-Throughput Experimentation and Machine Learning-Assisted Optimization of Iridium-Catalyzed Cross-Dimerization of Sulfoxonium Ylides
被引:15
作者:
Xu, Yougen
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机构:
Guangzhou Natl Lab, Guangzhou 510005, Peoples R China
Bioland Lab, Guangzhou 510005, Peoples R ChinaGuangzhou Natl Lab, Guangzhou 510005, Peoples R China
Xu, Yougen
[1
,2
]
Gao, Yadong
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机构:
Guangzhou Natl Lab, Guangzhou 510005, Peoples R ChinaGuangzhou Natl Lab, Guangzhou 510005, Peoples R China
Gao, Yadong
[1
]
Su, Lebin
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机构:
Guangzhou Natl Lab, Guangzhou 510005, Peoples R China
Bioland Lab, Guangzhou 510005, Peoples R ChinaGuangzhou Natl Lab, Guangzhou 510005, Peoples R China
Su, Lebin
[1
,2
]
Wu, Haiting
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机构:
Guangzhou Natl Lab, Guangzhou 510005, Peoples R ChinaGuangzhou Natl Lab, Guangzhou 510005, Peoples R China
Wu, Haiting
[1
]
Tian, Hao
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机构:
Guangzhou Natl Lab, Guangzhou 510005, Peoples R ChinaGuangzhou Natl Lab, Guangzhou 510005, Peoples R China
Tian, Hao
[1
]
Zeng, Majian
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机构:
Guangzhou Natl Lab, Guangzhou 510005, Peoples R ChinaGuangzhou Natl Lab, Guangzhou 510005, Peoples R China
Zeng, Majian
[1
]
Xu, Chunqiu
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机构:
AIChemEco Inc, Guangzhou 510005, Peoples R ChinaGuangzhou Natl Lab, Guangzhou 510005, Peoples R China
Xu, Chunqiu
[3
]
Zhu, Xinwei
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机构:
AIChemEco Inc, Guangzhou 510005, Peoples R ChinaGuangzhou Natl Lab, Guangzhou 510005, Peoples R China
Zhu, Xinwei
[3
]
Liao, Kuangbiao
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机构:
Guangzhou Natl Lab, Guangzhou 510005, Peoples R China
Bioland Lab, Guangzhou 510005, Peoples R ChinaGuangzhou Natl Lab, Guangzhou 510005, Peoples R China
Liao, Kuangbiao
[1
,2
]
机构:
[1] Guangzhou Natl Lab, Guangzhou 510005, Peoples R China
[2] Bioland Lab, Guangzhou 510005, Peoples R China
[3] AIChemEco Inc, Guangzhou 510005, Peoples R China
A novel and convenient approach that combines high-throughput experimentation (HTE) with machine learning (ML) technologies to achieve the first selective cross-dimerization of sulfoxonium ylides via iridium catalysis is presented. A variety of valuable amide-, ketone-, ester-, and N-heterocycle-substituted unsymmetrical E-alkenes are synthesized in good yields with high stereoselectivities. This mild method avoids the use of diazo compounds and is characterized by simple operation, high step-economy, and excellent chemoselectivity and functional group compatibility. The combined experimental and computational studies identify an amide-sulfoxonium ylide as a carbene precursor. Furthermore, a comprehensive exploration of the reaction space is also performed (600 reactions) and a machine learning model for reaction yield prediction has been constructed.