(2E)-3-(1-苄基-1H-1,2,3-噻唑-4-基)丙烯醛 | 13482-78-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (2E)-3-(1-苄基-1H-1,2,3-噻唑-4-基)丙烯醛
• 英文名称: 3-(1-Benzyl-1,2,3-triazol-4-yl)acrolein
• 英文别名: β-<1-Benzyl-1,2,3-triazolyl-(4)>-acrolein；3-(1-benzyl-1H-[1,2,3]triazol-4-yl)-propenal；3-(1-Benzyltriazol-4-yl)prop-2-enal
• CAS: 13482-78-5
• 化学式: C₁₂H₁₁N₃O
• 分子量: 213.239
• InChiKey: YEPPFGWFEMTAPG-UHFFFAOYSA-N

物化性质

• 熔点：
  85-86.5 °C
• 沸点：
  439.6±47.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  47.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  3-乙基-2-硫代-4-噻唑烷二酮 、 (2E)-3-(1-苄基-1H-1,2,3-噻唑-4-基)丙烯醛 在 sodium acetate 、 乙酸酐 作用下， 反应 0.33h， 生成 3-Ethyl-5-<γ-(1-benzyl-1,2,3-triazolyl-(4))-allyliden>-rhodanin
  参考文献：
  名称：

  Koenig,W. et al., Journal fur praktische Chemie (Leipzig 1954), 1967, vol. 36, p. 202 - 224

  摘要：

  DOI：

文献信息

• Application of oxime-diversification to optimize ligand interactions within a cryptic pocket of the polo-like kinase 1 polo-box domain
  作者：Xue Zhi Zhao、David Hymel、Terrence R. Burke

  DOI：10.1016/j.bmcl.2016.08.098

  日期：2016.10

  potent previously known polo-like kinase 1 (Plk1) polo-box domain (PBD) binding inhibitors. This improved binding may result by accessing a newly identified auxiliary region proximal to a key hydrophobic cryptic pocket on the surface of the protein. Our findings could have general applicability to the design of PBD-binding antagonists.

  通过涉及使用基于肟连接的策略初步筛选一组87个醛的过程，我们能够实现比最有效的先前已知的polo-like激酶1（Plk1）polo-box的亲和力提高数倍。域（PBD）结合抑制剂。这种改善的结合可以通过接近蛋白质表面上关键疏水隐窝的新近识别出的辅助区域来实现。我们的发现可能普遍适用于PBD结合拮抗剂的设计。
• Bi-functional complexes and methods for making and using such complexes
  申请人：Gouliaev Alex Haahr

  公开号：US11225655B2

  公开（公告）日：2022-01-18

  The present invention is directed to a method for the synthesis of a bi-functional complex comprising a molecule part and an identifier oligonucleotide part identifying the molecule part. A part of the synthesis method according to the present invention is preferably conducted in one or more organic solvents when a nascent bi-functional complex comprising an optionally protected tag or oligonucleotide identifier is linked to a solid support, and another part of the synthesis method is preferably conducted under conditions suitable for enzymatic addition of an oligonucleotide tag to a nascent bi-functional complex in solution.

  本发明涉及一种合成双功能复合物的方法，该复合物包括分子部分和识别分子部分的识别寡核苷酸部分。根据本发明的合成方法的一部分优选在一种或多种有机溶剂中进行，此时包含可选保护标签或寡核苷酸标识符的新生双功能复合物与固体支持物相连接，合成方法的另一部分优选在适合于将寡核苷酸标签酶加到溶液中的新生双功能复合物的条件下进行。
• BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES
  申请人：Nuevolution A/S

  公开号：EP2558577B1

  公开（公告）日：2018-12-12
• BI-FUNCTINAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES
  申请人：Gouliaev Alex Haahr

  公开号：US20130281324A1

  公开（公告）日：2013-10-24

  The present invention is directed to a method for the synthesis of a bi-functional complex comprising a molecule part and an identifier oligonucleotide part identifying the molecule part. A part of the synthesis method according to the present invention is preferably conducted in one or more organic solvents when a nascent bi-functional complex comprising an optionally protected tag or oligonucleotide identifier is linked to a solid support, and another part of the synthesis method is preferably conducted under conditions suitable for enzymatic addition of an oligonucleotide tag to a nascent bi-functional complex in solution.
• Koenig,W. et al., Journal fur praktische Chemie (Leipzig 1954), 1967, vol. 36, p. 202 - 224
  作者：Koenig,W. et al.

  DOI：——

  日期：——