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Quantum Mechanical Prediction and Experimental Verification of Au(I)-Catalyzed Substitution-Controlled Syntheses of 1H-Pyrido[4,3-b]indole and Spiro[indoline-3,3'-pyridine] Derivatives.
Zhu, Jiang; Li, Jiaji; Zhang, Lianjie; Sun, Shitao; Wang, Zhaobo; Li, Xiang; Yang, Lu; Cheng, Maosheng; Lin, Bin; Liu, Yongxiang.
Afiliação
  • Zhu J; Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, P. R. China.
  • Li J; Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang 110016, P. R. China.
  • Zhang L; Institute of Drug Research in Medicine Capital of China, Benxi 117000, P. R. China.
  • Sun S; Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, P. R. China.
  • Wang Z; Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang 110016, P. R. China.
  • Li X; Institute of Drug Research in Medicine Capital of China, Benxi 117000, P. R. China.
  • Yang L; Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, P. R. China.
  • Cheng M; Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang 110016, P. R. China.
  • Lin B; Institute of Drug Research in Medicine Capital of China, Benxi 117000, P. R. China.
  • Liu Y; Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, P. R. China.
J Org Chem ; 88(9): 5483-5496, 2023 May 05.
Article em En | MEDLINE | ID: mdl-37043684
Density functional theory calculations were applied to predict the pathways of gold(I)-catalyzed cycloisomerization of the indole substrates with 1,6-enynes, which were consistent with the ensuing experimental results. The substitution-controlled synthesis led to the formation of 1H-pyrido[4,3-b]indole and spiro[indoline-3,3'-pyridine] derivatives in a tunable way. The reactions had good functional group tolerances, and a possible mechanism was proposed based on the computational and experimental results.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Org Chem Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Org Chem Ano de publicação: 2023 Tipo de documento: Article