aspirin-CH2D

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: aspirin-CH2D
• 英文别名: 2-(2-Deuterioacetyl)oxybenzoic acid
• 化学式: C₉H₈O₄
• 分子量: 181.152
• InChiKey: BSYNRYMUTXBXSQ-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-deuterio-acetic acid anhydride 、 水杨酸 生成 aspirin-CH2D
  参考文献：
  名称：

  Reorientational tunneling of partially deuterated methyl groups: A single-crystal deuteron NMR study of aspirin-CH2D

  摘要：

  Partially deuterated methyl groups in single crystals of aspirin are investigated by deuteron NMR at temperatures between 8 K and room temperature. The CH2D groups perform reorientations which are governed by a rotational potential with three wells, two of which are almost equally deep whereas the third is significantly deeper. At temperatures below 20 K, a so far unobserved type of incoherent tunneling process is identified. This process consists in reorientations between the two upper potential wells which are fast on the time scale of the quadrupolar interaction, whereas transitions into the deeper well are slow on this time scale. At temperatures above 35 K, the methyl groups perform thermally activated stochastic reorientations between all three potential wells. By determining the relative populations of the three wells as a function of temperature, the energy difference between the lower and the two upper wells is found to be 3.3 meV. This amounts to almost 8% of the average barrier height, which is determined from the temperature dependence of the spin-lattice relaxation time to be 43 meV.

  DOI：

  10.1063/1.475995

文献信息

• Salicylic Acid Derivatives
  申请人：Gasco Alberto

  公开号：US20080293781A1

  公开（公告）日：2008-11-27

  The present invention refers to O-acyl salicylic acid derivatives (I) bearing a NO donor moiety, a process for their preparation and pharmaceutical compositions containing them. (I) wherein: D is ONO 2 or (A).

  本发明涉及一种带有NO供体基团的O-酰基水杨酸衍生物(I)，以及它们的制备方法和含有它们的制药组合物。(I)式中：D为ONO2或（A）。