4-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]dihydro-2-methyl-2H-1,2-oxazin-3(4H)-one | 160599-94-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]dihydro-2-methyl-2H-1,2-oxazin-3(4H)-one
• 英文别名: (E)-4-(3,5-di-tert-Butyl-4-hydroxybenzylidene)-2-methyl-3,4,5,6-tetrahydro-1,2-oxazin-3-one；2H-1,2-Oxazin-3(4H)-one, 4-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)dihydro-2-methyl-；(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one
• CAS: 160599-94-0
• 化学式: C₂₀H₂₉NO₃
• 分子量: 331.455
• InChiKey: BWRYNNCGEDOTRW-GXDHUFHOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-Methyloxazinan-3-one 、 2,6-di-tert-butyl-4-(methoxymethylene)cyclohexa-2,5-dienone 在 2-Methyloxazinan-3-one 作用下， 以42的产率得到4-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]dihydro-2-methyl-2H-1,2-oxazin-3(4H)-one
  参考文献：
  名称：

  Method for producing benzylidene derivatives

  摘要：

  本文描述了一种选择性和高产率的方法，用于制备式III的立体异构苯甲醛衍生物：##STR1## 其中，R.sup.1和R.sup.2各自独立地是较低的烷基，较低的烷氧基或卤素; Y是SO.sub.2，SO或CO; --A--是可选的取代较低的烷基烯; --B--是--CH.sub.2--或--O--; 或--A--和--B--一起可以形成可选的取代苯基或可选的取代较低烯基烷基; R是氢，可选的取代较低烷基，环烷基，较低烷氧基，羟基，可选的取代芳基，可选的取代芳基烷基; 可选的取代芳基烷氧基，杂环环或N-保护基，其中包括在碱存在下将式I的化合物：##STR2## 其中，R.sup.1和R.sup.2如上所定义，X是较低的烷氧基或卤素，与式II的化合物反应：##STR3## 其中，Y，--A--，--B--和R如上所定义。

  公开号：

  US05463052A1

文献信息

• Compositions of a cyclooxygenase-2 selective inhibitor and a sodium ion channel blocker for the treatment of pain, inflammation or inflammation mediated disorders
  申请人：Pharmacia Corporation

  公开号：US20040220187A1

  公开（公告）日：2004-11-04

  The present invention provides compositions and methods for the treatment of pain, inflammation or inflammation-mediated disorders in a subject. More particularly, the invention provides a combination therapy for the treatment of pain, inflammation or inflammation mediated disorders comprising the administration to a subject of a sodium ion channel blocker in combination with a cyclooxygenase-2 selective inhibitor.

  本发明提供了用于治疗疼痛、炎症或炎症介导性疾病的组合物和方法。更具体地，本发明提供了一种联合疗法，用于治疗疼痛、炎症或炎症介导性疾病，包括向受试者施用钠离子通道阻滞剂与环氧合酶-2选择性抑制剂的组合。
• Therapeutic combinations for cardiovascular and inflammatory indications
  申请人：Pharmacia Corporation

  公开号：US20030199482A1

  公开（公告）日：2003-10-23

  The present invention provides therapeutic combinations and methods for treating or preventing a hypercholesterolemia-related or an inflammation-related condition in a subject in need of such treatment or prevention. One therapeutic combination comprises an ASBT inhibitor combined with COX-2 inhibitor. A further therapeutic combination comprises an ASBT inhibitor, a COX-2 inhibitor and an HMG Co-A reductase inhibitor. Another therapeutic combination comprises a chromene COX-2 inhibitor and an HMG Co-A reductase inhibitor.

  本发明提供了治疗组合物和方法，用于治疗或预防需要此类治疗或预防的受试者身上的高胆固醇血症相关或炎症相关疾病。一种治疗组合物包括ASBT抑制剂与COX-2抑制剂的组合。另一种治疗组合物包括ASBT抑制剂、COX-2抑制剂和HMG Co-A还原酶抑制剂。另一种治疗组合物包括一种香豆素类COX-2抑制剂和一种HMG Co-A还原酶抑制剂。
• Method for producing benzylidene derivatives
  申请人：Shionogi & Co., Ltd.

  公开号：US05463052A1

  公开（公告）日：1995-10-31

  A selective and high-yield method is described for producing stereoisomeric benzylidene derivatives of the formula III: ##STR1## wherein R.sup.1 and R.sup.2 each independently is lower alkyl, lower alkoxy or halogen; Y is SO.sub.2, SO or CO; --A-- is optionally substituted lower alkylene; --B-- is --CH.sub.2 -- or --O--; or --A-- and --B-- taken together may form optionally substituted phenylene or optionally substituted lower alkenylene; and R is hydrogen, optionally substituted lower alkyl, cycloalkyl, lower alkoxy, hydroxy, optionally substituted aryl, optionally substituted arylalkyl; optionally substituted arylalkyloxy, heterocyclic ring or N-protecting groups, which comprises reacting a compound of the formula I: ##STR2## wherein R.sup.1 and R.sup.2 are as defined above and X is lower alkoxy or halogen with a compound of the formula II: ##STR3## wherein Y, --A--, --B-- and R are as defined above in the presence of a base.

  本文描述了一种选择性和高产率的方法，用于制备式III的立体异构苯甲醛衍生物：##STR1## 其中，R.sup.1和R.sup.2各自独立地是较低的烷基，较低的烷氧基或卤素; Y是SO.sub.2，SO或CO; --A--是可选的取代较低的烷基烯; --B--是--CH.sub.2--或--O--; 或--A--和--B--一起可以形成可选的取代苯基或可选的取代较低烯基烷基; R是氢，可选的取代较低烷基，环烷基，较低烷氧基，羟基，可选的取代芳基，可选的取代芳基烷基; 可选的取代芳基烷氧基，杂环环或N-保护基，其中包括在碱存在下将式I的化合物：##STR2## 其中，R.sup.1和R.sup.2如上所定义，X是较低的烷氧基或卤素，与式II的化合物反应：##STR3## 其中，Y，--A--，--B--和R如上所定义。
• Method for the treatment, prevention, or inhibition of a CNS disorder and/or pain and inflammation using a combination of duloxetine, venlafaxine or atomoxetine and a cyclooxygenase-2 selective inhibitor and compositions thereof
  申请人：Pharmacia Corporation

  公开号：US20040235925A1

  公开（公告）日：2004-11-25

  A method of treating, preventing, or inhibiting a CNS disorder and/or pain and inflammation or an inflammation-associated disorder in a subject in need of such treatment or prevention provides for treating the subject with duloxetine, venlafaxine or atomoxetine and a cyclooxygenase-2 selective inhibitor or prodrug thereof, wherein the amount of duloxetine, venlafaxine or atomoxetine and the amount of a cyclooxygenase-2 selective inhibitor or prodrug thereof together constitute a CNS disorder, pain and inflammation, or inflammation-associated disorder suppressing treatment, prevention, or inhibition effective amount of the composition. Compositions and pharmaceutical compositions that contain duloxetine, venlafaxine or atomoxetine and a cyclooxygenase-2 selective inhibitor are also disclosed.

  本发明提供了一种治疗、预防或抑制中枢神经系统障碍和/或疼痛和炎症或与炎症相关的疾病的方法，其中包括使用度洛西汀、文拉法辛或阿托莫西汀和环氧化酶-2选择性抑制剂或其前药治疗患者。度洛西汀、文拉法辛或阿托莫西汀的用量和环氧化酶-2选择性抑制剂或其前药的用量共同构成了治疗中枢神经系统障碍、疼痛和炎症或与炎症相关的疾病的有效量。本发明还揭示了含有度洛西汀、文拉法辛或阿托莫西汀和环氧化酶-2选择性抑制剂的组合物和制药组合物。
• Methods using a combination of a 3-heteroaryl-2-indolinone and a cyclooxygenase-2 inhibitor for the treatment of neoplasia
  申请人：Pharmacia Corporation

  公开号：US20030119895A1

  公开（公告）日：2003-06-26

  The present invention provides methods and compositions useful for treatment or prevention of neoplasia by administering a combination comprising a 3-heteroaryl-2-indolinone compound and a COX-2 selective inhibitor. Further provided are compositions, pharmaceutical compositions, and kits for treatment and prevention of neoplasia.

  本发明提供了一种方法和组合物，可用于通过给予包含3-杂环基-2-吲哚酮化合物和COX-2选择性抑制剂的组合物来治疗或预防肿瘤。还提供了用于治疗和预防肿瘤的组合物、制药组合物和套装。