(E)-4-oxohept-2-enoic acid | 57796-89-1

• 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: (E)-4-oxohept-2-enoic acid
• CAS: 57796-89-1
• 化学式: C₇H₁₀O₃
• 分子量: 142.155
• InChiKey: LUXOYEZTEWTGMD-SNAWJCMRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (E)-4-oxohept-2-enoic acid 、 (S)-(-)- α-甲基苄胺 以 乙醚 、 二氯甲烷 为溶剂， 以83%的产率得到4-oxo-2-[(1S)-(1-phenylethyl)amino]heptanoic acid
  参考文献：
  名称：

  脂肪族α-氨基酸和γ-羟基α-氨基酸的不对称合成和结晶诱导不对称转化模板的介绍

  摘要：

  描述了脂肪族α-氨基和γ-羟基α-氨基酸的不对称合成。关键步骤是由结晶诱导的不对称转变 (CIAT) 控制的 aza-Michael 加成，提供出色的非对映异构比 (dr ≥96:4)。连续脱氧或立体选择性还原 (dr 99:1) 分别提供各种 α-氨基和 γ-羟基 α-氨基酸。

  DOI：

  10.1055/s-2006-950319
• 作为产物：
  描述：

  1,1,1-trichloro-2-hydroxy-heptan-4-one 在 potassium carbonate 作用下， 生成 (E)-4-oxohept-2-enoic acid
  参考文献：
  名称：

  Random Packs and Their Use in Modeling Heterogeneous Solid Propellant Combustion

  摘要：

  It is shown that random packs of spheres of various sizes can be constructed that model ammonium-perchloratein-binder propellants in the sense that both the size distributions and the packing fractions of industrial propellant packs can be matched, Strategies for dealing with fractional numbers of large particles are addressed, as are strategies for dealing with a large number of very fine particles (fine powder), Fine powder is necessary in a three-dimensional pack to achieve the required stoichiometric ratio of ammonium perchlorate to fuel binder, but is not necessary in a two-dimensional (disk) pack, Some preliminary calculations of the two-dimensional combustion field supported by a disk pack are presented, in which full coupling between the gas phase, the condensed phase, and the retreating nonplanar propellant surface is accounted for.

  DOI：

  10.2514/2.5820

文献信息

• Microwave-assisted synthesis of 4-oxo-2-butenoic acids by aldol-condensation of glyoxylic acid
  作者：Mélanie Uguen、Conghao Gai、Lukas J. Sprenger、Hang Liu、Andrew G. Leach、Michael J. Waring

  DOI：10.1039/d1ra05539a

  日期：——

  4-Oxobutenoic acids are useful as biologically active species and as versatile intermediates for further derivatisation. Currently, routes to their synthesis can be problematic and lack generality. Reaction conditions for the synthesis of 4-oxo-2-butenoic acid by microwave-assisted aldol-condensation between methyl ketone derivatives and glyoxylic acid have been developed. They provide the desired

  4-氧代丁烯酸可用作生物活性物质和用于进一步衍生化的通用中间体。目前，它们的合成路线可能存在问题并且缺乏通用性。开发了甲基酮衍生物与乙醛酸微波辅助羟醛缩合合成4-氧代-2-丁烯酸的反应条件。他们通过对可获得的起始材料应用简单的程序，以中等至优异的产率为各种底物提供所需的产品。研究表明，根据甲基酮取代基的性质，需要不同的条件，芳基衍生物使用对甲苯磺酸反应最好，而脂肪族底物与吡咯烷和乙酸反应最好。这种取代基效应通过前沿轨道计算得到合理化。总的来说，这项工作提供了在多种底物上合成 4-氧代丁烯酸的方法。
• Kras-G12C抑制剂杂环化合物
  申请人：首药控股（北京）有限公司

  公开号：CN113004269A

  公开（公告）日：2021-06-22

  本申请涉及一类式I所示Kras‑G12C抑制剂杂环化合物，及其制备方法和该类化合物在肿瘤疾病，如肺癌、结直肠癌和胰腺癌等中的预防和治疗用途。在制备过程中，通过SN2反应、上保护、偶联反应、脱保户、缩合反应等一系列反应，得到通式化合物I。
• Pharmaceutical compositions and method for administering 3 and
  申请人：Allergan, Inc.

  公开号：US05268387A1

  公开（公告）日：1993-12-07

  3 and 4-substituted 2(5H)-furanone compounds influence the balance between bone production and bone resorption in mammals, including humans. The active compounds are administered to mammals, including humans, in an effective dose which ranges between 0.05 to 100 mg per kilogram, body weight, per day, for the purpose of influencing the balance between bone production and bone resorption, and particularly for treating osteoporosis.

  3和4-取代的2(5H)-呋喃酮化合物影响哺乳动物，包括人类的骨生成和骨吸收之间的平衡。这些活性化合物以有效剂量（每公斤体重范围在0.05至100毫克之间）被用于哺乳动物，包括人类，旨在影响骨生成和骨吸收之间的平衡，特别用于治疗骨质疏松症。
• Anti-oomycetes
  申请人：Arnold Norbert

  公开号：US20120129938A1

  公开（公告）日：2012-05-24

  The present invention relates to the use of compounds of general formula (I) or of a salt thereof as anti-oomycetes and to a method for combating plant pathogens using said compounds.

  本发明涉及使用通式(I)的化合物或其盐作为抗真菌物，并提供了使用该化合物对抗植物病原体的方法。
• Substances and Pharmaceutical Compositions for the Inhibition of Glyoxalases and Their Use As Anti-Fungal Agents
  申请人：Huse Klaus

  公开号：US20080300303A1

  公开（公告）日：2008-12-04

  The present invention pertains to substances of the formula (I) wherein X is O or S; and R1-R4 are defined in the claims as inhibitors of glyoxalase I and/or II, pharmaceutical compositions comprising one or more compounds according to formula (I) and the use of one or more compounds according to formula (I) for the treatment of diseases associated with increased glycolytic metabolism. In one embodiment, the disease is a fungal infection.

  本发明涉及式（I）的物质，其中X是O或S; R1-R4在权利要求中定义为乙醛酸酯酶I和/或II的抑制剂，包含一个或多个式（I）化合物的制药组合物以及使用一个或多个式（I）化合物治疗与增加的糖酵解代谢相关的疾病。在一种实施方式中，该疾病是真菌感染。