1,3-diacetylbenzene-7,9-13C | 133401-80-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,3-diacetylbenzene-7,9-13C
• CAS: 133401-80-6
• 化学式: C₁₀H₁₀O₂
• 分子量: 164.166
• InChiKey: VCHOFVSNWYPAEF-BFGUONQLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.09
• 重原子数：
  12.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2-苯基-1,3-丙二醇 、 1,3-diacetylbenzene-7,9-13C 在 3 A molecular sieve 、 对甲苯磺酸 作用下， 以 苯 为溶剂， 反应 10.0h， 以40%的产率得到1-(3-((2s,5s)-2-methyl-5-phenyl-1,3-dioxan-2-yl-2-13C)phenyl)ethan-1-one-1-13C
  参考文献：
  名称：

  An analysis of small-molecule binding to functionalized synthetic polymers by 13C CP/MAS NMR and FT-IR spectroscopy

  摘要：

  A spectroscopic investigation of the binding of mono- and diketones to template-functionalized network copolymers of styrene-m-diisopropenylbenzene is reported. Quantitative analysis of the binding modes of a substrate molecule (1,3-diacetylbenzene) to a difunctional polymer site was obtained by empirical calibration of FT-IR and C-13 CP/MAS NMR data. The two spectroscopic techniques provide a consistent representation of the manner in which 1,3-diacetylbenzene binds to the difunctionalized polymer site. The analysis also provides an opportunity to quantify site isolation within the polymer and the fidelity with which the functionalized site is maintained by the network polymer. Time-dependent binding studies yield information that aids in the analysis of the method by which template-functionalized polymers affect their recognition properties and calls attention to fundamental differences that exist in binding phenomena between naturally occurring macromolecules (proteins) and synthetic high polymers.

  DOI：

  10.1021/ja00011a009
• 作为产物：
  描述：

  1,3-二溴苯 、 乙酸钠-1-13C 在 叔丁基锂 作用下， 生成 1,3-diacetylbenzene-7,9-13C
  参考文献：
  名称：

  An analysis of small-molecule binding to functionalized synthetic polymers by 13C CP/MAS NMR and FT-IR spectroscopy

  摘要：

  A spectroscopic investigation of the binding of mono- and diketones to template-functionalized network copolymers of styrene-m-diisopropenylbenzene is reported. Quantitative analysis of the binding modes of a substrate molecule (1,3-diacetylbenzene) to a difunctional polymer site was obtained by empirical calibration of FT-IR and C-13 CP/MAS NMR data. The two spectroscopic techniques provide a consistent representation of the manner in which 1,3-diacetylbenzene binds to the difunctionalized polymer site. The analysis also provides an opportunity to quantify site isolation within the polymer and the fidelity with which the functionalized site is maintained by the network polymer. Time-dependent binding studies yield information that aids in the analysis of the method by which template-functionalized polymers affect their recognition properties and calls attention to fundamental differences that exist in binding phenomena between naturally occurring macromolecules (proteins) and synthetic high polymers.

  DOI：

  10.1021/ja00011a009