3-羟基-2-氧代石斛碱ABC环亚基的结构
Structure of the ABC ring subunit of 3-hydroxy-2-oxodendrobine.
作者信息
Lynch V M, Li W, Martin S F, Davis B E
机构信息
Department of Chemistry, University of Texas, Austin 78712.
出版信息
Acta Crystallogr C. 1990 Jun 15;46 ( Pt 6):1159-61. doi: 10.1107/s0108270190000804.
(1S*, 4S*, 5R*, 6S* ,8S*, 11R*)-5,6-Epoxy-1-hydroxy-6-isopropyl-3,11- dimethyl-3-azatricyclo-[6.2.1.0(4,11)]undecan-2-one, C15H23NO3, Mr = 265.35, triclinic, P1, a = 7.2170 (6), b = 8.5578 (10), c = 12.4342 (14) A, alpha = 97.017 (9), beta = 91.733 (8), gamma = 109.799 (8) degree, V = 715.04 (13) A3, Z = 2, D chi = 1.23 g cm-3 (298 K), lambda(Mo K alpha) = 0.7107 A, mu = 0.7949 cm-1, F(000) = 288, T = 298 K, R = 0.0482 for 2464 reflections. The molecules exist as hydrogen-bonded dimers in the crystal involving the hydroxyl group and the carbonyl O atom [O13...O14 (related by 2 - x, - y, - z) 2.719 (2) A; H13...O14 1.90 (2) A; O13--H13...O14 165 (2) degrees]. The bonds from the bridgehead atom of the tricyclic ring to other ring atoms appears to be elongated [av. 1.557 (1) A] compared to the other Csp3--Csp3 bonds in the molecule. The lactam ring is essentially planar [maximum deviation is 0.010 (3) A for N3].
（1S*，4S*，5R*，6S*，8S*，11R*）-5,6-环氧-1-羟基-6-异丙基-3,11-二甲基-3-氮杂三环-[6.2.1.0（4,11）]十一烷-2-酮，C₁₅H₂₃NO₃，Mr = 265.35，三斜晶系，P1，a = 7.2170（6），b = 8.5578（10），c = 12.4342（14）Å，α = 97.017（9），β = 91.733（8），γ = 109.799（8）°，V = 715.04（13）ų，Z = 2，Dχ = 1.23 g cm⁻³（298 K），λ（Mo Kα） = 0.7107 Å，μ = 0.7949 cm⁻¹，F（000） = 288，T = 298 K，对于2464个反射，R = 0.0482。分子在晶体中以氢键连接的二聚体形式存在，涉及羟基和羰基O原子[O13...O14（通过2 - x，-y，-z相关）2.719（2）Å；H13...O14 1.90（2）Å；O13--H13...O14 165（2）°]。与分子中的其他Csp³--Csp³键相比，三环桥头原子与其他环原子之间的键似乎被拉长了[平均1.557（1）Å]。内酰胺环基本呈平面状[N3的最大偏差为0.010（3）Å]。
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