甜菜碱醛二乙基缩醛碘化物 | 6711-89-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 甜菜碱醛二乙基缩醛碘化物
• 中文别名: N- [4-(-羧基环己基甲基)]丙二酸
• 英文名称: 2,2-diethoxy-N,N,N-trimethylethanaminium iodide
• 英文别名: BAL dimethyl acetal iodide；(2,2-diethoxy-ethyl)-trimethyl-ammonium; iodide；(2,2-Diaethoxy-aethyl)-trimethyl-ammonium; Jodid；Betainealdehyde Diethylacetal Iodide；2,2-diethoxyethyl(trimethyl)azanium;iodide
• CAS: 6711-89-3
• 化学式: C₉H₂₂NO₂*I
• 分子量: 303.184
• InChiKey: QJBGXTFFXWVDMA-UHFFFAOYSA-M

物化性质

• 熔点：
  120-122°C
• 溶解度：
  可溶于水

计算性质

• 辛醇/水分配系数(LogP)：
  -1.9
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  甜菜碱醛二乙基缩醛碘化物 在 盐酸 、 水 作用下， 反应 8.0h， 生成 甜菜碱醛
  参考文献：
  名称：

  In vitro visualization of betaine aldehyde synthesis and oxidation using hyperpolarized magnetic resonance spectroscopy

  摘要：

  使用超极化胆碱类似物和13C-NMR，以高时间分辨率实时监测甜菜碱醛代谢。这是首次在超极化磁共振上观察到醛类中间体，为氧化酶/脱氢酶的体外和体内动力学研究开辟了道路。

  DOI：

  10.1039/c3cc42542h
• 作为产物：
  描述：

  2-溴-1,1-二乙氧基乙烷 在 苯 作用下， 生成 甜菜碱醛二乙基缩醛碘化物
  参考文献：
  名称：

  Fourneau; Chantalou, Bulletin de la Societe Chimique de France, 1945, vol. <5> 12, p. 845,858

  摘要：

  DOI：

文献信息

• Reversal of Tabun Toxicity Enabled by a Triazole‐Annulated Oxime Library—Reactivators of Acetylcholinesterase
  作者：Zrinka Kovarik、Jarosław Kalisiak、Nikolina Maček Hrvat、Maja Katalinić、Tamara Zorbaz、Suzana Žunec、Carol Green、Zoran Radić、Valery V. Fokin、K. Barry Sharpless、Palmer Taylor

  DOI：10.1002/chem.201805051

  日期：2019.3.15

  and for post‐exposure treatment is a continued challenge. In this study, we analyzed the reactivation potency of 111 novel nucleophilic oximes mostly synthesized using the CuAAC triazole ligation between alkyne and azide building blocks. We identified several oximes with significantly improved in vitro reactivating potential for tabun‐inhibited human AChE, and in vivo antidotal efficacies in tabun‐exposed

  乙酰胆碱酯酶（AChE）是一种降解神经递质乙酰胆碱的酶，当被有机磷化合物（OPs）（例如神经毒剂和杀虫剂）共价抑制时，可以被肟重新激活。然而，由于标准吡啶鎓醛肟肟解毒剂的低活化作用，塔邦仍然是最危险的神经制剂之一。因此，寻找最佳的活化剂来预防塔宾毒性和进行暴露后治疗仍然是一个挑战。在这项研究中，我们分析了炔烃和叠氮化物结构单元之间主要通过CuAAC三唑连接而合成的111种新型亲核肟的活化潜能。我们鉴定了几种肟，它们在禁忌暴露的人AChE中具有显着提高的体外再激活潜力，并且在禁忌暴露的小鼠中具有体内解毒作用。
• Structural and Functional Characterization of Plant Aminoaldehyde Dehydrogenase from Pisum sativum with a Broad Specificity for Natural and Synthetic Aminoaldehydes
  作者：Martina Tylichová、David Kopečný、Solange Moréra、Pierre Briozzo、René Lenobel、Jacques Snégaroff、Marek Šebela

  DOI：10.1016/j.jmb.2009.12.015

  日期：2010.3

  Aminoaldehyde dehydrogenases (AMADHs, EC 1.2.1.19) belong to the large aldehyde dehydrogenase (ALDH) superfamily, namely, the ALDH9 family. They oxidize polyamine-derived omega-aminoaldehydes to the corresponding omega-amino acids. Here, we report the first X-ray structures of plant AMADHs: two isoenzymes, PsAMADH1 and PsAMADH2, from Pisum sativum in complex with beta-nicotinamide adenine dinucleotide (NAD(+)) at 2.4 and 2.15 angstrom resolution, respectively. Both recombinant, proteins are dimeric and, similarly to other ALDHs, each monomer is composed of an oligomerization domain, a coenzyme binding domain and a catalytic domain. Each subunit binds NAD(+) as a coenzyme, contains a solvent-accessible C-terminal peroxisomal targeting signal (type 1) and a cation bound in the cavity close to the NAD(+) binding site. While the NAD(+) binding mode is classical for PsAMADH2, that for PsAMADH1 is unusual among ALDHs. A glycerol molecule occupies the substrate binding site and mimics a bound substrate. Structural analysis and substrate specificity study of both isoenzymes in combination with data published previously on other ALDH9 family members show that the established categorization of such enzymes into distinct groups based on substrate specificity is no more appropriate, because many of them seem capable of oxidizing a large spectrum of aminoaldehyde substrates. PsAMADH1 and PsAMADH2 can oxidize N,N,N-trimethyl-4-aminobutyraldehyde into gamma-butyrobetaine, which is the carnitine precursor in animal cells. This activity highly suggests that in addition to their contribution to the formation of compatible osmolytes such as glycine betaine, beta-alanine betaine and gamma-aminobutyric acid, AMADHs might participate in carnitine biosynthesis in plants. (C) 2009 Elsevier Ltd. All rights reserved.
• Fischer,E., Chemische Berichte, 1893, vol. 26, p. 467
  作者：Fischer,E.

  DOI：——

  日期：——
• ISOTOPICALLY LABELED NEUROCHEMICAL AGENTS AND USES THEREOF FOR DIAGNOSING CONDITIONS AND DISORDERS
  申请人：Brain Watch Ltd.

  公开号：EP2473199A1

  公开（公告）日：2012-07-11
• ISOTOPICALLY LABELED NEUROCHEMICAL AGENTS AND USES THEROF FOR DIAGNOSING CONDITIONS AND DISORDERS
  申请人：Katz-Brull Rachel

  公开号：US20120156139A1

  公开（公告）日：2012-06-21

  The invention relates to a neurochemical agent comprising at least one isotopically labeled carbon atom directly bonded to at least one deuterium atom, uses thereof for the manufacture of a composition for diagnosing and evaluating a condition or disease and kits comprising said agent. The invention further encompasses methods for diagnosing and evaluating a condition or disease in a subject utilizing a composition of the invention.

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