96 インドラクタム類の立体配座 : 予測、実測および生物活性との関連(ポスター発表の部)

概要

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Indolactam-V(2), which is a mininum structure for the appearance of tumor-promoting activity, has a nine-membered ring and amide bond. Indolactam-V exists in two conformational states in solution, SOFA and TWIST (1: 2 in CD_3OD). The conformation of the nine-membered ring depends on the substituents, and the relative positions of the hetero-atoms and orientations of hydrogen bonding which act significant roles on the recepter. High-temperature molecular dynamics (HTMD) calculation was performed on the simplest indolactam, indolactam-NS (6), in order to cover all the possible ring conformations. They were classified into ten independent ring conformations. In the case of indolactam-V and indolactam-TL (9), the coexistence of the TWIST and SOFA conformations were in good agreement with the calculations. Indolactam-G (7) exist the other conformation in solution and crystal structure, which was assigned FOLD conformation and that was in agreement with the calculation. We also examined the MD calculations, synthesis and conformational analysis by NMR of two designed compounds, methyl-substituted indolactams and simple lactams containing benzene ring.
天然有機化合物討論会の論文
1992-09-10