5-甲氧基甲基-N4-甲基-2'-脱氧胞苷的结构与构象
Structure and conformation of 5-methoxymethyl-N4-methyl-2'-deoxycytidine.
作者信息
Jia Z C, Tourigny G, Stuart A L, Delbaere L T, Gupta S V
机构信息
Department of Biochemistry, University of Saskatchewan, Saskatoon, Canada.
出版信息
Acta Crystallogr C. 1990 Nov 15;46 ( Pt 11):2182-5. doi: 10.1107/s0108270190001949.
C12H19N3O5, Mr = 285.25, monoclinic, P2(1), a = 7.0180 (6), b = 8.6946 (11), c = 10.7715 (10) A, beta = 91.055 (7) degrees, V = 657.15 A3, Z = 2, Dx = 1.441 g cm-3, lambda(Cu K alpha) = 1.5418 A, mu = 9.63 cm-1, F(000) = 304, T = 287 K, R = 0.039 for 1424 observed reflections. The furanose ring adopts the C(1')-exo envelope conformation (E1), with the glycosyl linkage anti (chi = 193.8 degrees). The pseudo-rotational parameters are P = 130.9 degrees and tau m = 39.4 degrees. In the deoxyribose ring, the side chain on C(5') has the t conformation. In the pyrimidine ring the N4-methyl takes a cis conformation to N(3) and the methoxymethyl side chain is on the same side of the cytidine plane as O(4').
C12H19N3O5，Mr = 285.25，单斜晶系，P2(1)，a = 7.0180(6)，b = 8.6946(11)，c = 10.7715(10) Å，β = 91.055(7)°，V = 657.15 ų，Z = 2，Dx = 1.441 g cm⁻³，λ(Cu Kα) = 1.5418 Å，μ = 9.63 cm⁻¹，F(000) = 304，T = 287 K，对于1424个观测反射，R = 0.039。呋喃糖环采取C(1')-外信封构象(E1)，糖基键为反式(χ = 193.8°)。假旋转参数为P = 130.9°和τm = 39.4°。在脱氧核糖环中，C(5')上的侧链具有t构象。在嘧啶环中，N4-甲基与N(3)呈顺式构象，甲氧甲基侧链与O(4')在胞嘧啶平面的同一侧。
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