1-methoxy-4-methyl-D-homo-B-norestra-1,3,5(10),8,14-pentaen-17a-one | 1260619-73-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 1-methoxy-4-methyl-D-homo-B-norestra-1,3,5(10),8,14-pentaen-17a-one
• CAS: 1260619-73-5
• 化学式: C₂₀H₂₂O₂
• 分子量: 294.393
• InChiKey: JEDMNSGSDAKYIL-UHFFFAOYSA-N

反应信息

• 作为反应物：
  描述：

  1-methoxy-4-methyl-D-homo-B-norestra-1,3,5(10),8,14-pentaen-17a-one 在 Raney nickel 作用下， 以 异丙醇 为溶剂， 100.0~110.0 ℃ 、10.13 MPa 条件下， 以29%的产率得到1-methoxy-4-methyl-D-homo-B-nor-8α-estra-1,3,5(10)-trien-17a-one
  参考文献：
  名称：

  Synthesis and Molecular Structure of D-Homo-B-nor-8α Analogs of Steroidal Estrogens

  摘要：

  According to the X-ray diffraction and NMR data, two D-homo-B-nor-8 alpha-analogs of steroidal estrogens in crystal and in solution have similar conformations. The distances between hydrogen atoms in their molecules, calculated ab initio and by the PM3 and MM(+) methods, correspond to those found experimentally. These results substantiated docking of the modified estrogens into ligand-binding pockets of various estrogen receptor isoforms with a view to search for compounds with improved biological properties. This was demonstrated using 17,17-dimethyl-D-homo-B-nor-8 alpha-estrone as an example.

  DOI：

  10.1134/s107042801010012x
• 作为产物：
  描述：

  1-methoxy-4-methyl-D-homo-B-nor-8(14)-secoestra-1,3,5(10),9(11)-tetraene-14,17a-dione 在 盐酸 作用下， 以 甲醇 为溶剂， 以58%的产率得到1-methoxy-4-methyl-D-homo-B-norestra-1,3,5(10),8,14-pentaen-17a-one
  参考文献：
  名称：

  Synthesis and Molecular Structure of D-Homo-B-nor-8α Analogs of Steroidal Estrogens

  摘要：

  According to the X-ray diffraction and NMR data, two D-homo-B-nor-8 alpha-analogs of steroidal estrogens in crystal and in solution have similar conformations. The distances between hydrogen atoms in their molecules, calculated ab initio and by the PM3 and MM(+) methods, correspond to those found experimentally. These results substantiated docking of the modified estrogens into ligand-binding pockets of various estrogen receptor isoforms with a view to search for compounds with improved biological properties. This was demonstrated using 17,17-dimethyl-D-homo-B-nor-8 alpha-estrone as an example.

  DOI：

  10.1134/s107042801010012x