Crystal Structure and Synthesis of 3<i>β</i>-(<i>p</i>-Iodobenzoyloxy)-16<i>α</i>,17<i>α</i>-Epoxypregn-4-En-6,20-Dione  

作　　者：Alejandra Chávez-Riveros Marisa Cabeza Eugene Bratoeff Manuel Soriano-García 

机构地区：[1]Departamento de Sistemas Biológicos, Universidad Autónoma Metropolitana Unidad Xochimilco, México D. F., México [2]Facultad de Química, UNAM, Ciudad Universitaria, México D. F., México [3]Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, México D. F., México

出　　处：《Crystal Structure Theory and Applications》2014年第2期39-47,共9页晶体结构理论与应用（英文）

摘　　要：3β-(p-iodobenzoyloxy)-16α,17α-epoxypregn-4-en-6,20-dione (7), C28H31O5I, was synthesized from the commercially available 16-dehydropregnenolone acetate. X-ray diffraction analysis of (1) demonstrated that it consisted of four rings, three six-membered rings (A, B and C) and one five-membered ring (D). A, B, C and D rings occur in an envelope, deformed chair, deformed chair, and the half chair conformations, respectively. The absolute configurations of 7 for the chiral centers are 3S, 8S, 9S, 10R, 13S and 14S. The crystal of 3β-(p-iodobenzoyloxy)-16α,17α-epoxypregn-4-en-6,20-dione is in monoclinic crystal system with space group P21, lattice constants: a = 10.8567 (11), b = 7.5479 (7), c = 16.0391 (16) &Aring;, β = 109.473 (1)°, V = 1239.1 (2) &Aring;3, Dx = 1.518 g/cm3 and Z = 2. The molecules in the crystal are stabilized by C-H···O interactions and van der Waals forces.3β-(p-iodobenzoyloxy)-16α,17α-epoxypregn-4-en-6,20-dione (7), C28H31O5I, was synthesized from the commercially available 16-dehydropregnenolone acetate. X-ray diffraction analysis of (1) demonstrated that it consisted of four rings, three six-membered rings (A, B and C) and one five-membered ring (D). A, B, C and D rings occur in an envelope, deformed chair, deformed chair, and the half chair conformations, respectively. The absolute configurations of 7 for the chiral centers are 3S, 8S, 9S, 10R, 13S and 14S. The crystal of 3β-(p-iodobenzoyloxy)-16α,17α-epoxypregn-4-en-6,20-dione is in monoclinic crystal system with space group P21, lattice constants: a = 10.8567 (11), b = 7.5479 (7), c = 16.0391 (16) &Aring;, β = 109.473 (1)°, V = 1239.1 (2) &Aring;3, Dx = 1.518 g/cm3 and Z = 2. The molecules in the crystal are stabilized by C-H···O interactions and van der Waals forces.

关 键 词：PROGESTERONE Derivatives ANDROGEN Receptor 5-Alpha-Reductase Inhibitors Human Prostate 

分 类 号：O6[理学—化学]