s-trioxane-d₆ | 7262-23-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三氧烷
• 英文名称: s-trioxane-d₆
• 英文别名: 1,3,5-trioxane-d6；Trioxane-d6；d6-metaformaldehyde；Hexadeuterio-trioxan；Trimethylenoxid-d(6)；d(6)-Trimethylenoxid；2,2,4,4,6,6-Hexadeuterio-1,3,5-trioxane
• CAS: 7262-23-9
• 化学式: C₃H₆O₃
• 分子量: 96.0312
• InChiKey: BGJSXRVXTHVRSN-NMFSSPJFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  27.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  甲醇 、 s-trioxane-d₆ 在 盐酸 作用下， 生成 <2H2>chloromethyl methyl ether
  参考文献：
  名称：

  Guirgis, G. A.; Veken, B. J. van der; Liu, Jian, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 1993, vol. 49, # 13/14, p. 1947 - 1966

  摘要：

  DOI：
• 作为产物：
  描述：

  甲醛-d2 在 重水 、 氘代硫酸 作用下， 以4.2 g的产率得到s-trioxane-d₆
  参考文献：
  名称：

  氘核NMR光谱研究脲-三恶烷包合物相的结构和动力学

  摘要：

  DOI：

  10.1021/j100376a040

文献信息

• [EN] 1-METHYLPYRAZOLE MODULATORS OF SUBSTANCE P, CALCITONIN GENE-RELATED PEPTIDE, ADRENERGIC RECEPTOR, AND/OR 5-HT RECEPTOR<br/>[FR] MODULATEURS 1-MÉTHYLPYRAZOLE DE LA SUBSTANCE P, DU PEPTIDE APPARENTÉ AU GÈNE DE LA CALCITONINE, DES RÉCEPTEURS ADRÉNERGIQUES ET/OU DES RÉCEPTEURS 5-HT
  申请人：AUSPEX PHARMACEUTICALS INC

  公开号：WO2010123999A3

  公开（公告）日：2011-02-24
• Structure and dynamics of the urea-trioxane inclusion compound phases, studied by deuteron NMR spectroscopy
  作者：E. Gelerinter、Z. Luz、R. Poupko、H. Zimmermann

  DOI：10.1021/j100376a040

  日期：1990.6
• COBURN, M. D.;OTT, D. G., J. LABELLED COMPOUNDS AND RADIOPHARM., 1981, 18, N 10, 1423-1427
  作者：COBURN, M. D.、OTT, D. G.

  DOI：——

  日期：——
• Guirgis, G. A.; Veken, B. J. van der; Liu, Jian, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 1993, vol. 49, # 13/14, p. 1947 - 1966
  作者：Guirgis, G. A.、Veken, B. J. van der、Liu, Jian、Durig, J. R.

  DOI：——

  日期：——
• The Molecular Behavior of 1,3,5-Trioxane in a Cyclophosphazene Inclusion Compound:  A ²H NMR Study
  作者：Ansgar Liebelt、Andreas Detken、Klaus Müller

  DOI：10.1021/jp025879e

  日期：2002.8.1

  Dynamic H-2 NMR techniques were employed to examine the ordering behavior and dynamics of perdeuterated 1,3,5-trioxane-d(6) in the inclusion compound with tris-(1,2-dioxyphenyl)-cyclotriphosphazene. The experimental data, obtained by variable-temperature line. shape studies, spin-spin and spin-lattice relaxation, and 2D exchange experiments between 30 and 370 K, were analyzed in a quantitative way by carrying out theoretical calculations on the basis of various motional models. At room temperature, highly mobile trioxane guests are observed. They undergo various overall and conformational motions that give rise to a substantial orientational disorder within the hexagonal cyclophosphazene channels. For the present inclusion compound, the following guest motions could be assigned: (i) molecular rotation about the molecular C-3-axis of the guests (rotational diffusion process), (ii) rotation about the host channel symmetry axis (3-fold jump process), (iii) overall fluctuation, and (iv) ring inversion. It could be shown that the two symmetry axes for rotational motions are oriented perpendicular to each other, that is, the C-3-axes of the trioxane guests are inclined at an angle of 900 with respect to the channel long axis. The activation energies for the overall rotations were found to be rather low with values of 10.0 and 10.9 kJ/mol for the motion about the C-3-axis and channel long axis, respectively. For the ring inversion process, an activation energy of 50.0 kJ/mol was derived that is almost identical with the values reported from previous solution NMR studies.