N,N-二甲基-4-氨基-3-氯当归素C13H10O3NCl的分子构象

Molecular conformation of N,N-dimethyl-4-amino-3-chloroangelicin C13H10O3NCl.

作者信息

Benetollo F, Bombieri G, Mosti L, Vedaldi D

出版信息

Farmaco Sci. 1984 Dec;39(12):979-90.

Abstract

The title compound was characterized by X-ray diffraction analysis. The crystals belong to the triclinic system, space group P1, with four molecules in the unit cell having a = 16.344(5), b = 10.343(3), c = 7.283(2) A, alpha = 109.1(1), beta = 90.2(1), gamma = 94.2(1), dc = 1.51 Mgm-3. The structure was determined from 1945 intensity data with I greater than or equal to 3 sigma (I) collected on a Philips PW 1100 diffractometer and refined by full matrix least-squares to the final R values R = 0.046 and Rw = 0.046. The molecular conformation is close to that of angelicin, the additional methyl groups being sandwiched with respect to the molecular plane, in order to minimize their steric hindrance. The possible intercalation of the title compound inside DNA has been considered.

摘要

通过X射线衍射分析对标题化合物进行了表征。晶体属于三斜晶系，空间群为P1，晶胞中有四个分子，a = 16.344(5)，b = 10.343(3)，c = 7.283(2) Å，α = 109.1(1)，β = 90.2(1)，γ = 94.2(1)，dc = 1.51 Mg m-3。结构由在飞利浦PW 1100衍射仪上收集的1945个I≥3σ(I)的强度数据确定，并通过全矩阵最小二乘法精修至最终R值R = 0.046和Rw = 0.046。分子构象与白芷素的构象相近，额外的甲基相对于分子平面被夹在中间，以使其空间位阻最小化。已考虑标题化合物在DNA内部可能的嵌入情况。