Hernández Linares María-Guadalupe, Sandoval Ramírez Jesús, Meza Reyes Socorro, Montiel Smith Sara, Bernès Sylvain
Acta Crystallogr Sect E Struct Rep Online. 2009 Nov 28;65(Pt 12):o3265-6. doi: 10.1107/S1600536809050478.
The title steroidal compound, C(29)H(47)NO(4), was prepared in a one-pot reaction starting from a sarsasapogenin derivative of known configuration. The isoxazole heterocycle is oriented towards the α face of the steroid nucleus and, although fully functionalized on C atoms, does not provoke steric hindrance with the adjacent D ring. The absolute configuration observed for chiral centers is as expected, and shows that no epimerization occurred in the precursors. In the crystal, the three OH groups serve as donors for hydrogen bonding with O and N atoms. The isoxazole N atom is involved in O-H⋯N hydrogen bonds, forming chains along [100]. These chains are further connected via O-H⋯O and weak C-H⋯O contacts, giving rise to a three-dimensional supra-molecular network.
标题甾体化合物C(29)H(47)NO(4)是通过一锅法反应从已知构型的菝葜皂苷元衍生物制备而成。异恶唑杂环朝向甾体核的α面，并且尽管在碳原子上完全官能化，但不会与相邻的D环产生空间位阻。观察到的手性中心的绝对构型与预期一致，表明前体中未发生差向异构化。在晶体中，三个羟基作为与氧和氮原子形成氢键的供体。异恶唑氮原子参与O-H⋯N氢键，沿[100]方向形成链。这些链通过O-H⋯O和弱C-H⋯O接触进一步连接，形成三维超分子网络。
