乙基3-甲基-2-硝基丁-2-烯酸酯 | 18289-63-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 乙基3-甲基-2-硝基丁-2-烯酸酯
• 英文名称: 3-methyl-2-nitro-2-butenoate
• 英文别名: 3-methyl-2-nitro-crotonic acid ethyl ester；3-Methyl-2-nitro-crotonsaeure-aethylester；α-Nitro-β.β-dimethyl-acrylsaeure-aethylester；3-Nitro-2-methyl-buten-(2)-saeure-(4)-aethylester；'α-Nitrodimethylacrylsaeureaethylester'；2-Nitro-β,β-dimethyl-acrylsaeure-aethylester；Ethyl 3-methyl-2-nitrobut-2-enoate
• CAS: 18289-63-9
• 化学式: C₇H₁₁NO₄
• 分子量: 173.169
• InChiKey: RHEPXCWAKVQQRE-UHFFFAOYSA-N

物化性质

• 沸点：
  115-117 °C(Press: 15 Torr)
• 密度：
  1.1149 g/cm3(Temp: 22 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  乙基3-甲基-2-硝基丁-2-烯酸酯 在 溶剂黄146 、 锌 作用下， 生成 N-乙酰基-D-青霉胺
  参考文献：
  名称：

  Sues, Justus Liebigs Annalen der Chemie, 1948, vol. 559, p. 92,98

  摘要：

  DOI：
• 作为产物：
  描述：

  3-甲基-2-丁烯酸乙酯 在 硝酸 作用下， 以 水 为溶剂， 以91%的产率得到乙基3-甲基-2-硝基丁-2-烯酸酯
  参考文献：
  名称：

  A Highly Chemoselective Reduction of Conjugated Nitro Olefins with Hantzsch Ester in the Presence of Silica Gel

  摘要：

  描述了一种有效的系统，用于将共轭硝基烯烃还原为相应的硝基烷烃。该系统由Hantzsch酯（HEH）和硅胶在苯中组成，在几乎中性的条件下表现出高产率和优异的化学选择性。还描述了该系统在自然产品合成中的简便应用。

  DOI：

  10.1246/bcsj.61.4029

文献信息

• [EN] NOVEL MACROCYCLES AS FACTOR XIA INHIBITORS<br/>[FR] NOUVEAUX MACROCYCLES EN TANT QU'INHIBITEURS DU FACTEUR XIA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013022818A1

  公开（公告）日：2013-02-14

  The present invention provides compounds of Formula (Ia): or a stereoisomer, a tautomer, or a pharmaceutically acceptable salt thereof, wherein all the variables are as defined herein. These compounds are selective factor XIa inhibitors or dual inhibitors of FXIa and plasma kallikrein. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating thromboembolic and/or inflammatory disorders using the same.

  本发明提供了化合物的公式(Ia)：或其立体异构体、互变异构体或药用可接受盐，其中所有变量如本文所定义。这些化合物是选择性因子XIa抑制剂或FXIa和血浆激肽原的双重抑制剂。本发明还涉及包含这些化合物的药物组合物以及使用它们治疗血栓栓塞和/或炎症性疾病的方法。
• Exploration of the Molecular Origin of the Azinomycin Epoxide: Timing of the Biosynthesis Revealed
  作者：Vasudha Sharma、Gilbert T. Kelly、Coran M. H. Watanabe

  DOI：10.1021/ol8018852

  日期：2008.11.6

  Streptomyces sahachiroi whole cell feeding experiments, utilizing putative precursors labeled with stable isotopes, established that the epoxide unit of the DNA cross-linked agents, azinomycin A and B, proceeds via a valine-dependent pathway and that hydroxylation and dehydration precedes formation of the terminal epoxide. Sodium 3-methyl-2-oxobutenoate, formed through a transimination reaction, was shown to be the penultimate precursor incorporated into the azinomycin epoxide.
• Sues, Justus Liebigs Annalen der Chemie, 1951, vol. 571, p. 201,212
  作者：Sues

  DOI：——

  日期：——
• Foeldi; Kollonitsch, Journal of the Chemical Society, 1948, p. 1684
  作者：Foeldi、Kollonitsch

  DOI：——

  日期：——
• Coesite inclusions in zircon from gneisses identified by laser Raman microspectrometer in ultrahigh pressure zone of Dabie Mountains, China
  作者：Jingbo Liu、Kai Ye、Bolin Cong、Maruyama Shegnori、Hongrui Fan

  DOI：10.1007/bf02901171

  日期：2001.11

  The mineral inclusions in zircon from gneisses in ultra-high pressure (UHP) zone of the Dable Mountains were identified by using a laser Raman microspectrometer. Coesite occurs as inclusions in zircons from all types of gneiss. Other important minerals, such as jadeite, omphacite, aragonite, barite, and anhydrite were also found as inclusion minerals. These discoveries indicate that (i) gneissic country rocks had metamorphosed at the same time as the enclosed eclogites; and (ii) SO4-2-bearing fluids were present in the UHP metamorphic process, which is manifested by occurrence of barite and anhydrite coexisting with coesite.