2-<2-(3-cyanopropyl)-benzyl>-1,3-cyclohexanedione | 68654-95-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-<2-(3-cyanopropyl)-benzyl>-1,3-cyclohexanedione
• 英文别名: 2-[2-(3-cyanopropyl)benzyl]-1,3-cyclohexanedione；4-[2-[(2,6-dioxocyclohexyl)methyl]phenyl]butanenitrile
• CAS: 68654-95-5
• 化学式: C₁₇H₁₉NO₂
• 分子量: 269.343
• InChiKey: HONUPZQXQZUXPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  57.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-<2-(3-cyanopropyl)-benzyl>-1,3-cyclohexanedione 以 氯仿 为溶剂， 生成 2-chloro-2-<2-(3-cyanopropyl)-benzyl>-1,3-cyclohexanedione
  参考文献：
  名称：

  5,6-Benzo analogues or prostaglandin E

  摘要：

  本文披露了具有下列结构式的前列腺素类似物：其中：T选自羧基、烷氧羰基或氰基组成的群；M选自羰基、R-羟甲亚甲基或S-羟甲亚甲基组成的群；L选自亚甲基或亚甲烷基组成的群，只有在J为亚甲基时L才为亚甲烷基；J选自亚甲基、乙烯基、R-羟甲亚甲基、S-羟甲亚甲基或亚甲基组成的群，只有在L为亚甲烷基时J才为亚甲基；W选自--CH.sub.2 --CH--或trans --CH.dbd.C--组成的群；T.sub.1和T.sub.2连接到相邻的碳原子上；T.sub.1选自氢或苯基，只有当T.sub.2为较低的烷基时T.sub.1才为苯基；T.sub.2选自正戊基或较低的烷基，只有当T.sub.1为苯基时T.sub.2才为较低的烷基；或者T.sub.1和T.sub.2连接在一起形成含有4个或6个碳原子的烷基基团。还公开了制备这种前列腺素类似物的方法。

  公开号：

  US04096336A1
• 作为产物：
  描述：

  2-[2-(3-chloropropyl)benzyl]-1,3-cyclohexanedione 、 sodium cyanide 、 盐酸 在 氯化钠 、 二甲基亚砜 、 水 、 乙酸乙酯 作用下， 以 二甲基亚砜 为溶剂， 反应 3.0h， 以to give 16 g of the cyanodione, IIa, mp 143° C.的产率得到2-<2-(3-cyanopropyl)-benzyl>-1,3-cyclohexanedione
  参考文献：
  名称：

  Cyclohexanone-5,6-benzo analogues of prostaglandin

  摘要：

  本发明涉及结构式为##STR1##的前列腺素类似物，其中：T选自羧基，烷氧羰基或氰基的群组中；M选自羰基，R-羟甲基或S-羟甲基的群组中；L选自亚甲基或亚胺基的群组中，仅当J为亚胺基时，L才为亚胺基；J选自亚甲基，乙烯基，R-羟甲基，S-羟甲基或亚胺基的群组中，仅当L为亚胺基时，J才为亚胺基；W选自##STR2##的群组中；T.sub.1和T.sub.2附着在相邻的碳原子上；T.sub.1选自氢或苯基的群组中，仅当T.sub.2为较低的烷基时，T.sub.1才为苯基；T.sub.2选自正戊基或较低的烷基的群组中，仅当T.sub.1为苯基时，T.sub.2才为较低的烷基；或T.sub.1和T.sub.2结合形成4或6个碳原子的烷基。本发明还涉及制备这种前列腺素类似物的方法。

  公开号：

  US04100352A1

文献信息

• 5,6-Benzo analogues of prostaglandin
  申请人：Miles Laboratories, Inc.

  公开号：US04238623A1

  公开（公告）日：1980-12-09

  Disclosed are prostaglandin analogues having the structural formula, ##STR1## in which: T is selected from the group consisting of carboxyl, alkoxycarbonyl or cyano; M is selected from the group consisting of carbonyl, R-hydroxymethylene or S-hydroxymethylene; L is selected from the group consisting of methylene or methine, provided L is methine only if J is methine; J is selected from the group consisting of methylene, ethylene, R-hydroxymethylene, S-hydroxymethylene or methine, provided J is methine only if L is methine; W is selected from the group consisting of ##STR2## T.sub.1 and T.sub.2 are attached to adjacent carbon atoms; T.sub.1 is selected from the group consisting of hydrogen or phenyl, provided T.sub.1 is phenyl only if T.sub.2 is lower alkyl; T.sub.2 is selected from the group consisting of n-pentyl or lower alkyl, provided T.sub.2 is lower alkyl only if T.sub.1 is phenyl; or T.sub.1 and T.sub.2 are joined together to form an alkylene group of 4 or 6 carbon atoms. Also disclosed are methods for preparing such prostaglandin analogues.

  本发明涉及具有结构式##STR1##的前列腺素类似物，其中：T选自羧基，烷氧羰基或氰基的群；M选自羰基，R-羟甲基或S-羟甲基的群；L选自亚甲基或亚胺基的群，仅当J为亚胺基时，L才为亚胺基；J选自亚甲基，乙烯基，R-羟甲基，S-羟甲基或亚胺基的群，仅当L为亚胺基时，J才为亚胺基；W选自##STR2##的群；T.sub.1和T.sub.2连接到相邻的碳原子上；T.sub.1选自氢或苯基的群，仅当T.sub.2为较低烷基时，T.sub.1才为苯基；T.sub.2选自正戊基或较低烷基的群，仅当T.sub.1为苯基时，T.sub.2才为较低烷基；或T.sub.1和T.sub.2连接在一起形成4或6个碳原子的烷基。还公开了制备这种前列腺素类似物的方法。
• 5,6-Benza analogues of prostaglandin F
  申请人：Miles Laboratories, Inc.

  公开号：US04100353A1

  公开（公告）日：1978-07-11

  Disclosed are prostaglandin analogues having the structural formula, ##STR1## in which: T is selected from the group consisting of carboxyl, alkoxycarbonyl or cyano; M is selected from the group consisting of carbonyl, R-hydroxymethylene or S-hydroxymethylene; L is selected from the group consisting of methylene or methine, provided L is methine only if J is methine; J is selected from the group consisting of methylene, ethylene, R-hydroxymethylene, S-hydroxymethylene or methine, provided J is methine only if L is methine; W is selected from the group consisting of ##STR2## T.sub.1 and T.sub.2 are attached to adjacent carbon atoms; T.sub.1 is selected from the group consisting of hydrogen or phenyl, provided T.sub.1 is phenyl only if T.sub.2 is lower alkyl; T.sub.2 is selected from the group consisting of n-pentyl or lower alkyl, provided T.sub.2 is lower alkyl only if T.sub.1 is phenyl; or T.sub.1 and T.sub.2 are joined together to form an alkylene group of 4 to 6 carbon atoms. Also disclosed are methods for preparing such prostaglandin analogues.

  本发明涉及一种具有以下结构式的前列腺素类似物：##STR1## 其中：T选自羧基，烷氧羰基或氰基的群；M选自羰基，R-羟甲基或S-羟甲基的群；L选自亚甲基或亚胺基的群，仅当J为亚胺基时，L才为亚胺基；J选自甲基，乙烯基，R-羟甲基，S-羟甲基或亚甲基的群，仅当L为亚甲基时，J才为亚甲基；W选自##STR2## T1和T2连接到相邻的碳原子上；T1选自氢或苯基的群，仅当T2为较低烷基时，T1才为苯基；T2选自n-戊基或较低烷基的群，仅当T1为苯基时，T2才为较低烷基；或T1和T2连接在一起形成4至6个碳原子的烷基。本发明还涉及制备这种前列腺素类似物的方法。
• 5,6-Benzo analogues of prostaglandin E
  申请人：Miles Laboratories, Inc.

  公开号：US04097516A1

  公开（公告）日：1978-06-27

  Disclosed are prostaglandin analogues having the structural formula, ##STR1## in which: T is selected from the group consisting of carboxyl, alkoxycarbonyl or cyano; M is selected from the group consisting of carbonyl, R-hydroxymethylene or S-hydroxymethylene; L is selected from the group consisting of methylene or methine, provided L is methine only if J is methine; J is selected from the group consisting of methylene, ethylene, R-hydroxymethylene, S-hydroxymethylene or methine, provided J is methine only if L is methine; W is selected from the group consisting of --CH.sub.2 --CH-- or trans --CH.dbd.C--; T.sub.1 and T.sub.2 are attached to adjacent carbon atoms; T.sub.1 is selected from the group consisting of hydrogen or phenyl, provided T.sub.1 is phenyl only if T.sub.2 is lower alkyl; T.sub.2 is selected from the group consisting of n-pentyl or lower alkyl, provided T.sub.2 is lower alkyl only if T.sub.1 is phenyl; Or T.sub.1 and T.sub.2 are joined together to form an alkylene group of 4 or 6 carbon atoms. Also disclosed are methods for preparing such prostaglandin analogues.

  本发明涉及具有结构式##STR1##的前列腺素类似物，其中：T选自羧基，烷氧基甲酰基或氰基的群体；M选自羰基，R-羟甲基亚甲基或S-羟甲基亚甲基的群体；L选自亚甲基或亚胺基，仅当J为亚胺基时，L才为亚胺基；J选自亚甲基，乙烯基，R-羟甲基亚甲基，S-羟甲基亚甲基或亚胺基的群体，仅当L为亚胺基时，J才为亚胺基；W选自--CH.sub.2 --CH--或顺式--CH.dbd.C--的群体；T.sub.1和T.sub.2连接到相邻的碳原子上；T.sub.1选自氢或苯基，仅当T.sub.2为低碳基时，T.sub.1才为苯基；T.sub.2选自正戊基或低碳基，仅当T.sub.1为苯基时，T.sub.2才为低碳基；或T.sub.1和T.sub.2结合形成4或6个碳原子的烷基。还公开了制备这种前列腺素类似物的方法。
• Cyclohexanone 5,6-benzo analogues of prostaglandin E
  申请人：Miles Laboratories, Inc.

  公开号：US04100185A1

  公开（公告）日：1978-07-11

  Disclosed are prostaglandin analogues having the structural formula, ##STR1## in which: T is selected from the group consisting of carboxyl, alkoxycarbonyl or cyano; M is selected from the group consisting of carbonyl, R-hydroxymethylene or S-hydroxymetylene; L is selected from the group consisting of methylene or methine, provided L is methine only if J is methine; J is selected from the group consisting of methylene, ethylene, R-hydroxymethylene, S-hydroxymethylene or methine, provided J is methine only if L is methine; W is selected from the group consisting of ##STR2## T.sub.1 and T.sub.2 are attached to adjacent carbon atoms; T.sub.1 is selected from the group consisting of hydrogen or phenyl, provided T.sub.1 is phenyl only if T.sub.2 is lower alkyl; T.sub.2 is selected from the group consisting of n-pentyl or lower alkyl, provided T.sub.2 is lower alkyl only if T.sub.1 is phenyl; Or T.sub.1 and T.sub.2 are joined together to form an alkylene group of 4 or 6 carbon atoms. Also disclosed are methods for preparing such prostaglandin analogues.

  本发明涉及具有结构式##STR1##的前列腺素类似物，其中：T选自羧基，烷氧基甲酰基或氰基的群；M选自羰基，R-羟甲基亚甲基或S-羟甲基亚甲基的群；L选自亚甲基或亚胺基，仅当J为亚胺基时L为亚胺基；J选自亚甲基，乙烯基，R-羟甲基亚甲基，S-羟甲基亚甲基或亚胺基的群，仅当L为亚胺基时J为亚胺基；W选自##STR2##；T1和T2连接到相邻的碳原子上；T1选自氢或苯基，仅当T2为低级烷基时，T1为苯基；T2选自n-戊基或低级烷基，仅当T1为苯基时，T2为低级烷基；或者T1和T2连接在一起形成4或6个碳原子的烷基。本发明还涉及制备这种前列腺素类似物的方法。
• US4100185A
  申请人：——

  公开号：US4100185A

  公开（公告）日：1978-07-11