1418096-11-3Relevant articles and documents
Theoretical and experimental study of the absolute configuration of helical structure of (2R,3S)-Rubiginone A2 analog
Zhou, Bei-Dou,Ren, Jie,Liu, Xin-Chun,Zhu, Hua-Jie
, p. 1189 - 1194 (2013)
A novel analogue of (2R,3S)-Rubiginone A2 was synthesized as a chiral helical model compound via an eight-step procedure (2.7% overall yield). Quantum methods, such as density functional theory (DFT) at different basis sets of 6-311+(d), 6-311+
Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments
Li, Qing-Ming,Ren, Jie,Zhou, Bei-Dou,Bai, Bing,Liu, Xin-Chun,Wen, Meng-Liang,Zhu, Hua-Jie
, p. 3067 - 3074 (2013/03/29)
In this work, we have studied the absolute configuration of benzopyrenomycin using different density functional theory (DFT) methods, such as optical rotation (OR), electronic circular dichroism (ECD), and conformation distribution analysis for three kinds of Mosher esters at different levels, e.g., B3LYP/6-31G(d), B3LYP/6-311+G(d), and B3LYP/6-311++G(2d,p) in the gas phase and in solution, respectively. Careful investigations for different chiral Mosher esters using DFT theory exhibited the application conditions for certain chiral molecules in absolute configuration determination. Benzopyrenomycin possesses a unique benzo[a]pyrene-type skeleton and shows strong cytotoxicity against various tumor-cell lines.