Accurate Structural Elucidation of Samoquasine A and an Unknown Homologue Using a Computation-Based Machine Learning Protocol

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 128; no. 24; pp. 4830 - 4837
• Main Authors: Wu, Anan, Chen, Qiwen, Feng, Jin, Ye, Jianliang, Xu, Xin
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 20.06.2024
• Subjects: A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters

The structure of samoquasine A has long been a subject of controversy, which was resolved only upon its successful total synthesis. We examined the structures of the associated compounds using the state-of-the-art SVM-M protocol. The method accurately discriminated all putative structures historical...