tris(2,2,6,6-tetramethylbenzo[1,2-d;4,5-d']bis[1,3]dioxol-4-yl)methanol | 137472-90-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: tris(2,2,6,6-tetramethylbenzo[1,2-d;4,5-d']bis[1,3]dioxol-4-yl)methanol
• 英文别名: Tris(2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']bis(1,3)dioxole-4-yl)methanol；tris(2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl)methanol
• CAS: 137472-90-3
• 化学式: C₃₇H₄₀O₁₃
• 分子量: 692.717
• InChiKey: DUHAPHKBURVRGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  50
• 可旋转键数：
  3
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  131
• 氢给体数：
  1
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  碳酸二甲酯 、 tris(2,2,6,6-tetramethylbenzo[1,2-d;4,5-d']bis[1,3]dioxol-4-yl)methanol 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 以35%的产率得到tris(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d;4,5-d']bis[1,3]dioxol-4-yl)methanol
  参考文献：
  名称：

  General Synthesis of Persistent Trityl Radicals for EPR Imaging of Biological Systems

  摘要：

  In this paper we describe the syntheses of the tetraoxygenated triarylmethyl (trityl) radical 14 and the tetrathiatriarylmethyl (trityl) radicals 15 and 16. The syntheses include new and improved preparations of the key intermediate compounds 1 and 2. The new route to compound 2 is noteworthy for its efficiency and its avoidance of the highly toxic compound phosgene as well as the isolation of the air-sensitive 1,2,4,5-benzenetetrathiol.

  DOI：

  10.1021/jo011068f
• 作为产物：
  描述：

  2,5-二羟基-1,4-苯喹酮 在 palladium on activated charcoal 正丁基锂 、 四甲基乙二胺 、 氢气 、 4-甲基苯磺酸吡啶 作用下， 以 四氢呋喃 、 正己烷 、 甲苯 、 苯 为溶剂， -4.0~20.0 ℃ 、275.8 kPa 条件下， 反应 37.5h， 生成 tris(2,2,6,6-tetramethylbenzo[1,2-d;4,5-d']bis[1,3]dioxol-4-yl)methanol
  参考文献：
  名称：

  General Synthesis of Persistent Trityl Radicals for EPR Imaging of Biological Systems

  摘要：

  In this paper we describe the syntheses of the tetraoxygenated triarylmethyl (trityl) radical 14 and the tetrathiatriarylmethyl (trityl) radicals 15 and 16. The syntheses include new and improved preparations of the key intermediate compounds 1 and 2. The new route to compound 2 is noteworthy for its efficiency and its avoidance of the highly toxic compound phosgene as well as the isolation of the air-sensitive 1,2,4,5-benzenetetrathiol.

  DOI：

  10.1021/jo011068f

文献信息

• Triarylmethyl radicals and the use of inert carbon free radicals in MRI
  申请人：Nycomed Imaging AS

  公开号：US05599522A1

  公开（公告）日：1997-02-04

  A radical compound of formula Ia .C(Ar.sup.12).sub.3 (Ia) wherein: each Ar.sup.12, which may be the same or different, represents a 6-membered carbocyclic, at least one group Ar.sup.12 being a group Ar.sup.1 ; each group Ar.sup.1 represents a 6-membered ring optionally substituted at the or any ortho carbon by a group R.sup.1, R.sup.2, R.sup.3 or R.sup.4, at the or any meta carbon by a group R.sup.2 or R.sup.3, and at any para carbon by a group R.sup.1, R.sup.2, R.sup.3 or R.sup.4, with the proviso that no more than two ring carbons are unsubstituted; each of R.sup.1, R.sup.2, R.sup.3 or R.sup.4, which may be the same or different, independently represents a group of formula --M, --XM, --XAr.sup.2 or --Ar.sup.2 ; M represents a water solubilizing group, each group X, which may be the same or different, represents an oxygen or sulphur atom or a NH or CH.sub.2 group.

  化合物Ia的基团式为.C(Ar.sup.12).sub.3 (Ia)，其中：每个Ar.sup.12，可能相同或不同，代表一个6-成员的碳环，至少一个Ar.sup.12基团是Ar.sup.1基团；每个Ar.sup.1基团代表一个6-成员的环，可以在任何邻位碳上或任何一个正位碳上由R.sup.1、R.sup.2、R.sup.3或R.sup.4基团取代，在任何对位碳上由R.sup.1、R.sup.2、R.sup.3或R.sup.4基团取代，但不超过两个环碳未取代；每个R.sup.1、R.sup.2、R.sup.3或R.sup.4，可能相同或不同，独立地代表公式--M、--XM、--XAr.sup.2或--Ar.sup.2的基团；M代表水溶解基团，每个X基团，可能相同或不同，代表氧、硫或NH或CH.sub.2基团的原子。
• Use of free radicals in ESR and ESREMR imaging
  申请人：Nycomed Imaging AS

  公开号：US05827501A1

  公开（公告）日：1998-10-27

  The present invention relates to a method of generating an electron spin resonance enhanced magnetic resonance image of a sample which comprises introducing into the sample a magnetic resonance signal enhancing amount of a free radical and generating an enhanced electron spin resonance image of the sample. The method comprises using as the free radical an inert triarylmethyl free radical, wherein each aryl moiety of said triarylmethyl radical, which may be identical or different, comprises an optionally substituted 6-membered carbocyclic or thienyl ring. The invention also relates to the use of trityls in ESR imaging.

  本发明涉及一种生成样品的电子自旋共振增强磁共振图像的方法，该方法包括向样品中引入自由基的磁共振信号增强量，并生成样品的增强电子自旋共振图像。该方法使用惰性三芳基甲基自由基作为自由基，其中该三芳基甲基基团的每个芳基基团（可以相同或不同）包括一个可选择取代的6元环烃基或噻吩基。本发明还涉及在ESR成像中使用三苯甲基自由基的用途。
• 5H-Furan-2-on-Derivate
  申请人：BAYER AG

  公开号：EP0423482B1

  公开（公告）日：1995-01-11
• TRIARYLMETHYL RADICALS AND THE USE OF INERT CARBON FREE RADICALS IN MRI
  申请人：Nycomed Innovation AB

  公开号：EP0515458B1

  公开（公告）日：1995-08-23
• US5599522A
  申请人：——

  公开号：US5599522A

  公开（公告）日：1997-02-04