N-trifluoroacetyl-4-methyl-2-pentenamine

• 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
• 英文名称: N-trifluoroacetyl-4-methyl-2-pentenamine
• 英文别名: 2,2,2-trifluoro-N-[(E)-4-methylpent-2-enyl]acetamide
• 化学式: C₈H₁₂F₃NO
• 分子量: 195.185
• InChiKey: UCESSPXMGNTXMT-ONEGZZNKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-trifluoroacetyl-4-methyl-2-pentenamine 、 亚硝酰氯 以 正己烷 为溶剂， 以2.19 g (79%)的产率得到N-trifluoroacetyl-4-chloro-4-methyl-3-nitroso-pentylamine
  参考文献：
  名称：

  Metal chelating ligands for hypoxic cells

  摘要：

  用于诊断或治疗缺氧细胞的制剂包括一个生物还原部分，例如2-硝基咪唑，以及一个金属螯合部分，该螯合部分是一种双胺基甲氧肟，其中与氮原子相邻的碳原子与生物还原部分相连。优选的螯合金属原子或离子是锝-99m。该制剂扩散到细胞中，2-硝基咪唑被还原，从而将螯合金属捕获在细胞中。

  公开号：

  US05387692A1
• 作为产物：
  描述：

  5-溴-2-甲基-2-戊烯 、 2,2,2-三氟乙酰胺 以 N-甲基乙酰胺 为溶剂， 生成 N-trifluoroacetyl-4-methyl-2-pentenamine
  参考文献：
  名称：

  Metal chelating ligands for hypoxic cells

  摘要：

  用于诊断或治疗缺氧细胞的制剂包括一个生物还原部分，例如2-硝基咪唑，以及一个金属螯合部分，该螯合部分是一种双胺基甲氧肟，其中与氮原子相邻的碳原子与生物还原部分相连。优选的螯合金属原子或离子是锝-99m。该制剂扩散到细胞中，2-硝基咪唑被还原，从而将螯合金属捕获在细胞中。

  公开号：

  US05387692A1

文献信息

• (<i>E</i>)-Alkene and Ethylene Isosteres Substantially Alter the Hydrogen-Bonding Network in Class II MHC A^q/Glycopeptide Complexes and Affect T-Cell Recognition
  作者：Ida E. Andersson、Tsvetelina Batsalova、Sabrina Haag、Balik Dzhambazov、Rikard Holmdahl、Jan Kihlberg、Anna Linusson

  DOI：10.1021/ja2038722

  日期：2011.9.14

  The structural basis for antigen presentation by class II major histocompatibility complex (MHC) proteins to CD4(+) T-cells is important for understanding and possibly treating autoimmune diseases. In the work described in this paper, (E)-alkene and ethylene amide-bond isosteres were used to investigate the effect of removing hydrogen-bonding possibilities from the CII259-270 glycopeptide, which is bound by the arthritis-associated murine A(q) class II MHC protein. The isostere-modified glycopeptides showed varying and unexpectedly large losses of A(q) binding that could be linked to the dynamics of the system. Molecular dynamics (MD) simulations revealed that the backbone of CII259-270 and the A(q) protein are able to form up to 11 hydrogen bonds, but fewer than this number are present at any one time. Most of the strong hydrogen-bond interactions were formed by the N-terminal part of the glycopeptide, i.e., in the region where the isosteric replacements were made. The structural dynamics also revealed that hydrogen bonds were strongly coupled to each other; the loss of one hydrogen-bond interaction had a profound effect on the entire hydrogen-bonding network. The A(q) binding data revealed that an ethylene isostere glycopeptide unexpectedly bound more strongly to A(q) than the corresponding (E)-alkene, which is in contrast to the trend observed for the other isosteres. Analysis of the MD trajectories revealed that the complex conformation of this ethylene isostere was structurally different and had an altered molecular interaction pattern compared to the other A(q)/glycopeptide complexes. The introduced amide-bond isosteres also affected the interactions of the glycopeptide/A(q) complexes with T-cell receptors. The dynamic variation of the patterns and strengths of the hydrogen-bond interactions in the class II MHC system is of critical importance for the class II MHC/peptide/TCR signaling system.
• US5387692A
  申请人：——

  公开号：US5387692A

  公开（公告）日：1995-02-07
• US5506345A
  申请人：——

  公开号：US5506345A

  公开（公告）日：1996-04-09
• Metal chelating ligands for hypoxic cells
  申请人：Amersham International plc

  公开号：US05387692A1

  公开（公告）日：1995-02-07

  Agents for the diagnosis or treatment of hypoxic cells comprise a bioreductive moiety such as 2-nitroimidazole, and a metal chelating moiety which is a bis-amine oxime of which a carbon atom adjacent a nitrogen atom is linked to the bioreductive moiety. A chelated metal atom or ion preferably Technetium-99m. The agent diffuses into cells where the 2-nitroimidazole is reduced thus trapping the chelated metal in the cell.

  用于诊断或治疗缺氧细胞的制剂包括一个生物还原部分，例如2-硝基咪唑，以及一个金属螯合部分，该螯合部分是一种双胺基甲氧肟，其中与氮原子相邻的碳原子与生物还原部分相连。优选的螯合金属原子或离子是锝-99m。该制剂扩散到细胞中，2-硝基咪唑被还原，从而将螯合金属捕获在细胞中。