ethyl 5-methyl-3-oxo-4-hexenoate | 25556-51-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: ethyl 5-methyl-3-oxo-4-hexenoate
• 英文别名: Ethyl 5-methyl-3-oxohex-4-enoate
• CAS: 25556-51-8
• 化学式: C₉H₁₄O₃
• 分子量: 170.208
• InChiKey: RLMMKAOBTDTWMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  ethyl 5-methyl-3-oxo-4-hexenoate 在 硫酸 作用下， 以 溶剂黄146 、 苯 为溶剂， 反应 1.0h， 生成 5,5-dimethyl-3-ethoxycarbonyl-4,5-dihydropyrazolo<1,5-a>quinoline
  参考文献：
  名称：

  Synthesis of Some 5-Alkenyl-4-ethoxycarbonyl-1-phenylpyrazoles and Ethyl 1- Anilino-4-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylates

  摘要：

  DOI：

  10.1055/s-1983-30428
• 作为产物：
  描述：

  ethyl 2,2,6-trimethyl-4-oxo-2,3-dihydro-4H-pyran-5-carboxylate 在 sodium hydroxide 作用下， 生成 ethyl 5-methyl-3-oxo-4-hexenoate
  参考文献：
  名称：

  Gelin,S.; Gelin,R., Bulletin de la Societe Chimique de France, 1969, p. 4091 - 4102

  摘要：

  DOI：

文献信息

• Ethyl 4-diphenylphosphinoyl-2-oxobutanoate: A convenient reagent for the synthesis of γ,δ-unsaturated β-ketoesters
  作者：J.A.M. van den Goorbergh、A. van der Gen

  DOI：10.1016/0040-4039(80)80252-8

  日期：1980.1

  Aldehydes and ketones can be converted into γ,δ-unsaturated-β-ketoesters by reaction with the dianion from phosphine oxide .

  通过与氧化膦中的二价阴离子反应，可以将醛类和酮类转化为γ，δ-不饱和-β-酮酸酯。
• A new ring transformation: Synthesis of 5,5-dimethyl-3-oxo-1-pyrroline 1-oxides from 6,6-dimethyl-4-oxo-5,6-dihydro-1,2,4h-oxazines
  作者：Christian Deshayes、Suzanne Gelin

  DOI：10.1016/s0040-4039(01)90519-2

  日期：1981.1

  The nitrosation of some γ,δ-unsaturated β-diketo compounds affords the 3-substituted 4-oxo-5,6-dihydro-1,2,4H-oxazines. These compounds are converted to the isomeric 3-oxo-1-pyrroline 1-oxides by a facile thermal rearrangement.

  一些γ，δ-不饱和β-二酮化合物的亚硝化提供了3-取代的4-氧代-5，6-二氢-1，2-，4H-恶嗪。通过容易的热重排将这些化合物转化为异构体3-氧代-1-吡咯啉1-氧化物。
• A new efficient synthesis of substituted nazarov reagents. A wittig-horner-emmons approach
  作者：R. Bodalski、K.M. Piertrusiewicz、J. Monkiewicz、J. Koszuka

  DOI：10.1016/0040-4039(80)80026-8

  日期：1980.1

  A highly stereoselective synthesis of terminally substituted ethyl 3-oxo-4-pentenoates 3 from γ-phosphorylated ethyl acetoacetate 2 and diverse carbonyl compounds was accomplished.

  由γ-磷酸化的乙酰乙酸乙酯2和各种羰基化合物完成了末端取代的3-氧代-4-戊烯酸乙酯3的高度立体选择性合成。
• Triazole Derivative and Use Thereof
  申请人：Kubo Keiji

  公开号：US20090105253A1

  公开（公告）日：2009-04-23

  The present invention relates to a thrombin receptor antagonist containing a compound represented by the formula (I) wherein R 1a , R 1b and R 2 are each a hydrogen atom, an optionally substituted hydrocarbon group, an optionally substituted heterocyclic group, or an optionally substituted alkoxy, R 3 is a group represented by the formula —NHCOR 4 , —NHSO 2 R 5 , —NHCON(R 6a )(R 6b ), —NHCOOR 7 or —CONHR 8 wherein R 4 , R 5 , R 6a , R 6b , R 7 and R 8 are each a hydrogen atom, an optionally substituted hydrocarbon group, an optionally substituted heterocyclic group and the like), ring A is monocyclic aromatic ring optionally further having substituent(s), R 1a and R 1b are optionally bonded to each other to form an optionally substituted nitrogen-containing non-aromatic heterocycle, or a salt thereof or a prodrug thereof. The thrombin receptor antagonist of the present invention has a thrombin receptor (particularly PAR-1) antagonistic action and is useful for the prophylaxis or treatment of PAR-1 mediated pathological condition or disease.

  本发明涉及一种含有式(I)所表示的化合物的凝血酶受体拮抗剂，其中R1a、R1b和R2分别是氢原子、可选取代的碳氢基团、可选取代的杂环基团或可选取代的烷氧基，R3是由式—NHCOR4、—NHSO2R5、—NHCON(R6a)(R6b)、—NHCOOR7或—CONHR8所表示的基团，其中R4、R5、R6a、R6b、R7和R8分别是氢原子、可选取代的碳氢基团、可选取代的杂环基团等，环A是单环芳香环，可选地进一步具有取代基，R1a和R1b可选择性地连接在一起形成可选取代的含氮非芳香杂环，或其盐或前药。本发明的凝血酶受体拮抗剂具有凝血酶受体（特别是PAR-1）拮抗作用，可用于预防或治疗PAR-1介导的病理状态或疾病。
• Triazole derivative and use thereof
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US07803822B2

  公开（公告）日：2010-09-28

  The present invention relates to a thrombin receptor antagonist containing a compound represented by the formula (I) wherein R1a, R1b and R2 are each a hydrogen atom, an optionally substituted hydrocarbon group, an optionally substituted heterocyclic group, or an optionally substituted alkoxy, R3 is a group represented by the formula —NHCOR4, —NHSO2R5, —NHCON(R6a)(R6b), —NHCOOR7 or —CONHR8 wherein R4, R5, R6a, R6b, R7 and R8 are each a hydrogen atom, an optionally substituted hydrocarbon group, an optionally substituted heterocyclic group and the like), ring A is monocyclic aromatic ring optionally further having substituent(s), R1a and R1b are optionally bonded to each other to form an optionally substituted nitrogen-containing non-aromatic heterocycle, or a salt thereof or a prodrug thereof. The thrombin receptor antagonist of the present invention has a thrombin receptor (particularly PAR-1) antagonistic action and is useful for the prophylaxis or treatment of PAR-1 mediated pathological condition or disease.

  本发明涉及含有式(I)所表示的化合物的凝血酶受体拮抗剂，其中R1a、R1b和R2分别是氢原子、可选取代的碳氢基团、可选取代的杂环基团或可选取代的烷氧基，R3是由式—NHCOR4、—NHSO2R5、—NHCON(R6a)(R6b)、—NHCOOR7或—CONHR8所表示的基团，其中R4、R5、R6a、R6b、R7和R8分别是氢原子、可选取代的碳氢基团、可选取代的杂环基团等，环A是单环芳香环，可选地进一步具有取代基，R1a和R1b可选地相互连接以形成可选取代的含氮非芳香杂环，或其盐或前药。本发明的凝血酶受体拮抗剂具有凝血酶受体（特别是PAR-1）拮抗作用，可用于预防或治疗PAR-1介导的病理状态或疾病。