Paixão J I F, Salvador J A R, Paixão J A, Beja A Matos, Silva M Ramos, Gonsalves A M d'A Rocha
Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade de Coimbra, P-3004-535 Coimbra, Portugal.
Acta Crystallogr C. 2004 Jan;60(Pt 1):o72-4. doi: 10.1107/s0108270103026933. Epub 2003 Dec 13.
In the title compound, C(21)H(30)O(3), a potential inhibitor of aromatase, all rings are fused trans. Rings A and C have chair conformations which are slightly flattened, whereas the conformation of ring B is close to a half-chair. Ring D has a 14 alpha-envelope conformation. The steroid nucleus has a small twist, as shown by the C19-C10...C13-C18 (steroid numbering) torsion angle of -6.9 (3) degrees. Ab initio calculations of the equilibrium geometry of the molecule reproduce this small twist, which appears to be due to the conformation of ring B rather than to packing effects.
在标题化合物C(21)H(30)O(3)(一种潜在的芳香酶抑制剂)中,所有环均为反式稠合。环A和环C具有稍显扁平的椅式构象,而环B的构象接近半椅式。环D具有14α-信封式构象。甾体核有一个小的扭转,如C19 - C10...C13 - C18(甾体编号)扭转角为 -6.9(3)°所示。对该分子平衡几何结构的从头算计算重现了这个小扭转,它似乎是由环B的构象引起的,而非堆积效应。