(Z)-ethyl 2-hydroxy-4-(naphthalen-1-yl)-4-oxo-2-butenoate | 1361309-18-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (Z)-ethyl 2-hydroxy-4-(naphthalen-1-yl)-4-oxo-2-butenoate
• CAS: 1361309-18-3
• 化学式: C₁₆H₁₄O₄
• 分子量: 270.285
• InChiKey: JXTSBYTVPBKNSN-GDNBJRDFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.03
• 重原子数：
  20.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  63.6
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (Z)-ethyl 2-hydroxy-4-(naphthalen-1-yl)-4-oxo-2-butenoate 、 在 N,N-二异丙基乙胺 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以101 mg的产率得到5-(4-ethylphenyl)-3-hydroxy-1-(2-(indol-3-yl)ethyl)-4-(naphthalene-1-carbonyl)-1,5-dihydro-2H-pyrrol-2-one
  参考文献：
  名称：

  Identification of Trypanosoma brucei leucyl-tRNA synthetase inhibitors by pharmacophore- and docking-based virtual screening and synthesis

  摘要：

  Human African trypanosomiasis (HAT), caused by the protozoan parasite Trypanosoma brucei, is a neglected fatal disease. Leucyl-tRNA synthetase (LeuRS), which has been successfully applied in the development of antifungal agent, represents a potential antiprotozoal drug target. In this study, a 3D model of T. brucei LeuRS (TbLeuRS) synthetic active site was constructed and subjected to virtual screening using a combination of pharmacophore- and docking-based methods. A new 2-pyrrolinone scaffold was discovered and the structure-activity relationship (SAR) studies aided by the docking model and organic synthesis were carried out. Compounds with various substituents on R-1, R-2 and R-3 were synthesized and their SAR was discussed. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.12.035
• 作为产物：
  描述：

  1-萘乙酮 、 草酸二乙酯 在 sodium hydride 、 盐酸 作用下， 以 甲苯 、 mineral oil 、 水 为溶剂， 反应 1.75h， 以92.4%的产率得到(Z)-ethyl 2-hydroxy-4-(naphthalen-1-yl)-4-oxo-2-butenoate
  参考文献：
  名称：

  Identification of Trypanosoma brucei leucyl-tRNA synthetase inhibitors by pharmacophore- and docking-based virtual screening and synthesis

  摘要：

  Human African trypanosomiasis (HAT), caused by the protozoan parasite Trypanosoma brucei, is a neglected fatal disease. Leucyl-tRNA synthetase (LeuRS), which has been successfully applied in the development of antifungal agent, represents a potential antiprotozoal drug target. In this study, a 3D model of T. brucei LeuRS (TbLeuRS) synthetic active site was constructed and subjected to virtual screening using a combination of pharmacophore- and docking-based methods. A new 2-pyrrolinone scaffold was discovered and the structure-activity relationship (SAR) studies aided by the docking model and organic synthesis were carried out. Compounds with various substituents on R-1, R-2 and R-3 were synthesized and their SAR was discussed. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.12.035

文献信息

• COMPOSITION FOR REGULATING PLANT GROWTH, METHOD FOR TREATING PLANTS THEREWITH, AND ACTIVE INGREDIENT THEREOF
  申请人：Gorbunov Sergei Valeryevich

  公开号：US20190119193A1

  公开（公告）日：2019-04-25

  A composition for regulating plant growth, the active ingredient of which is an ester of oxaloacetic acid or a salt thereof, or derivatives thereof, wherein the ester of oxaloacetic acid has the formula set forth below, where R 1 and R 2 are independently selected from a series of C 1 -C 18 alkyl groups, and wherein the content of the active ingredient corresponds to a concentration of from 10 −11 M to 10 −3 M. The active ingredients and compositions for regulating plant growth allow for treating plants in order to stimulate the growth thereof and achieve such advantages as increased yields, improved plant quality, improved nutrient absorption and enhanced stress resistance, while allowing such advantages to be achieved using a relatively small amount of an active ingredient(s) which is/are biodegradable and environmentally friendly.

  一种用于调节植物生长的组合物，其活性成分为草酰乙酸酯或其盐或其衍生物，其中草酰乙酸酯的化学式如下，其中R1和R2分别选自一系列C1-C18烷基基团，且活性成分的含量相当于10−11M至10−3M的浓度。这种用于调节植物生长的活性成分和组合物可用于处理植物，以刺激其生长并实现增产、改善植物质量、改善营养吸收和增强抗压能力等优点，同时使用相对较少的活性成分（它们是可生物降解和环保的）即可实现这些优点。