1-[4-(methylthio)phenyl]-2-phenylethanone oxime

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 1-[4-(methylthio)phenyl]-2-phenylethanone oxime
• 英文别名: 1-(4-methylsulfanyl-phenyl)-2-phenyl-ethanone oxime；(NE)-N-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]hydroxylamine
• 化学式: C₁₅H₁₅NOS
• 分子量: 257.356
• InChiKey: KKMUQBMQICDYRH-FOCLMDBBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  57.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[4-(methylthio)phenyl]-2-phenylethanone oxime 、 乙酸乙酯 在 正丁基锂 作用下， 生成 5-methyl-3-(4-methylsulfanylphenyl)-4-phenyl-4H-1,2-oxazol-5-ol
  参考文献：
  名称：

  [EN] PHARMACEUTICAL COMPOUNDS THAT REGENERATE IN VIVO TECHNICAL FIELD OF THE INVENTION
  [FR] COMPOSES PHARMACEUTIQUES QUI SE REGENERENT IN VIVO

  摘要：

  公开号：

  WO2005054204A3
• 作为产物：
  描述：

  2-phenyl-4'-(methylthio)acetophenone 在 盐酸羟胺 、 sodium acetate 作用下， 以 乙醇 、 水 为溶剂， 以87%的产率得到1-[4-(methylthio)phenyl]-2-phenylethanone oxime
  参考文献：
  名称：

  1,2-Diaryl(3-pyridyl)ethanone Oximes. Intermolecular Hydrogen Bonding Networks Revealed by X-ray Diffraction

  摘要：

  报告了一组 1-芳基-2-芳基（3-吡啶基）乙酮 1-5 和相应的酮肟 6-9 的合成。利用 1H-NMR 对肟 6、7 和 9 在溶液中的结构进行了研究，并利用 X 射线晶体学对其在固态下的结构进行了研究，从而提供了 H 键网络的证据。对于 6 来说，晶体堆积是由同分异构体分子间的肟--肟 H 键相互作用控制的，而对于 7 和 9 来说，则是由合作的肟--N（吡啶基）和 CH/π 相互作用控制的。

  DOI：

  10.3390/molecules13020301

文献信息

• O-acyloxime photoinitiators
  申请人：Ciba Specialty Chemicals Corporation

  公开号：US06596445B1

  公开（公告）日：2003-07-22

  Oximeester compounds of the formulae I, II, III and IV wherein R1 is phenyl, C1-C20alkyl or C2-C20alkyl optionally interrupted by —O—, C2-C20alkanoyl or benzoyl, or R1 is C2-C12alkoxycarbonyl or phenoxycarbonyl; R1′ is C2-C12alkoxycarbonyl, or R1′ is phenoxycarbonyl, or R1′ is —CONR10R11 or CN; R2 is C2-C12alkanoyl, C4-C6alkenoyl, benzoyl, C2-C6alkoxycarbonyl or phenoxycarbonyl; R3, R4, R5, R6 and R7 are hydrogen, halogen, C1-C12alkyl, cyclopentyl, cyclohexyl, phenyl, benzyl, benzoyl, C2-C12alkanoyl, C2-C12alkoxycarbonyl, phenoxycarbonyl or a group OR8, SR9, SOR9, SO2R9 or NR10R11; R4′, R5′ and R6′ are hydrogen, halogen, C1-C12alkyl, cyclopentyl, cyclohexyl, phenyl, benzyl, benzoyl, C2-C12-alkanoyl, C2-C12alkoxycarbonyl, phenoxycarbonyl, or are a group OR8, SR9, SOR9, SO2R9, NR10R11; provided that at least one of R3, R4, R5, R6, R7, R′4, R′5 and R′6 is OR8, SR9 or NR10R11; R8, R9, R10 and R11 are for example hydrogen, C1-C12alkyl, phenyl; are suitable as initiators for the photopolymerization of radically polymerizable compounds.

  氧肟化合物的公式I、II、III和IV，其中R1是苯基、C1-C20烷基或C2-C20烷基，可选地由—O—、C2-C20烷酰基或苯甲酰基中断，或者R1是C2-C12烷氧羰基或苯氧羰基；R1'是C2-C12烷氧羰基，或者R1'是苯氧羰基，或者R1'是—CONR10R11或CN；R2是C2-C12烷酰基、C4-C6烯酰基、苯甲酰基、C2-C6烷氧羰基或苯氧羰基；R3、R4、R5、R6和R7是氢、卤素、C1-C12烷基、环戊基、环己基、苯基、苄基、苯甲酰基、C2-C12烷酰基、C2-C12烷氧羰基、苯氧羰基或者一个OR8、SR9、SOR9、SO2R9或NR10R11基团；R4'、R5'和R6'是氢、卤素、C1-C12烷基、环戊基、环己基、苯基、苄基、苯甲酰基、C2-C12烷酰基、C2-C12烷氧羰基、苯氧羰基，或者是一个OR8、SR9、SOR9、SO2R9、NR10R11基团；但至少其中一个R3、R4、R5、R6、R7、R'4、R'5和R'6是OR8、SR9或NR10R11；R8、R9、R10和R11例如是氢、C1-C12烷基、苯基；适用作为引发剂用于自由基聚合可聚合化合物的光聚合。
• CYCLOOXYGENASE-2 SELECTIVE AGENTS USEFUL AS IMAGING PROBES AND RELATED METHODS
  申请人：Toyokuni Tatsushi

  公开号：US20070286801A1

  公开（公告）日：2007-12-13

  This invention provides novel cyclooxygenase-2 selective agents that are particularly useful as imaging probes in non-invasive imaging techniques, such as PET and SPECT. Preferred cyclooxygenase-2 selective agents inhibit cyclooxygenase-2 activity with greater potency and specificity than conventional cyclooxygenase-2 inhibitors. Other aspects of the invention include pharmaceutical compositions including the cyclooxygenase-2 selective agents as well as methods for detecting and/or inhibiting cyclooxygenase-2. These methods are particularly useful for diagnosing and treating disorders, such as inflammation, which is characterized by elevated cyclooxygenase-2 levels.

  本发明提供了新颖的环氧合酶-2选择性药物，特别适用于非侵入性成像技术，如PET和SPECT的成像探针。优选的环氧合酶-2选择性药物比传统的环氧合酶-2抑制剂具有更强的效力和特异性。本发明的其他方面包括包括环氧合酶-2选择性药物的制药组合物以及检测和/或抑制环氧合酶-2的方法。这些方法特别适用于诊断和治疗疾病，如以升高的环氧合酶-2水平为特征的炎症。
• US6596445B1
  申请人：——

  公开号：US6596445B1

  公开（公告）日：2003-07-22
• US7329401B2
  申请人：——

  公开号：US7329401B2

  公开（公告）日：2008-02-12
• [EN] CYCLOOXYGENASE-2 SELECTIVE AGENTS USEFUL AS IMAGING PROBES AND RELATED METHODS<br/>[FR] AGENTS SELECTIFS EN FAVEUR DE LA CYCLOOXYGENASE-2 UTILES EN TANT QUE SONDES D'IMAGERIE ET PROCEDES CONNEXES
  申请人：UNIV CALIFORNIA

  公开号：WO2003089013A1

  公开（公告）日：2003-10-30

  This invention provides novel cyclooxygenase-2 selective agents that are particularly useful as imaging probes in non-invasive imaging techniques, such as PET and SPECT. Preferred cyclooxygenase-2 selective agents inhibit cyclooxygenase-2 activity with greater potency and specificity than conventional cyclooxygenase-2 inhibitors. Other aspects of the invention include pharmaceutical compositions including the cyclooxygenase-2 selective agents as well as methods for detecting and/or inhibiting cyclooxygenase-2. These methods are particularly useful for diagnosing and treating disorders, such as inflammation, which is characterized by elevated cyclooxygenase-2 levels.