(2,7-di-tert-butyl-5-hydroxymethyl-9,9-dimethyl-9H-xanthen-4-yl)-methanol | 186903-60-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: (2,7-di-tert-butyl-5-hydroxymethyl-9,9-dimethyl-9H-xanthen-4-yl)-methanol
• 英文别名: 4,5-dihydroxymethyl-2,7-bis(1,1-dimethylethyl)-9,9-dimethylxanthene；2,7-di-tert-butyl-4,5-bis(hydroxymethyl)-9,9-dimethylxanthene；(2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-diyl)dimethanol；[2,7-ditert-butyl-5-(hydroxymethyl)-9,9-dimethylxanthen-4-yl]methanol
• CAS: 186903-60-6
• 化学式: C₂₅H₃₄O₃
• 分子量: 382.543
• InChiKey: VVKYTYVSWNCSPE-UHFFFAOYSA-N

物化性质

• 熔点：
  199-200 °C
• 沸点：
  458.5±45.0 °C(Predicted)
• 密度：
  1.072±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (2,7-di-tert-butyl-5-hydroxymethyl-9,9-dimethyl-9H-xanthen-4-yl)-methanol 在 三溴化磷 、 lithium bromide 作用下， 以 乙醚 为溶剂， 以85%的产率得到4,5-dibromomethyl-2,7-bis(1,1-dimethylethyl)-9,9-dimethyl-xanthene
  参考文献：
  名称：

  Xanthene-Based Ligand with Two Adjacent β-Diiminato Binding Sites

  摘要：

  A novel potential ligand has been designed where two,beta-dialdimine units are linked by a xanthene backbone (H(2)Xanthdim). The synthesis proceeds via a double vinamidinium salt and the products of its hydrolysis (containing eneamine/malonaldehyde units), which were converted into H(2)Xanthdim via a reaction with 2,3-dimethylaniline. The reaction of H(2)Xanthdim with n-butyllithium yields ((Et2O) Li)(2)Xanthdim, which was isolated and crystallized. The crystal structures of both H(2)Xanthdim and its lithium salt are discussed.

  DOI：

  10.1021/jo060394y
• 作为产物：
  描述：

  3,6-di-t-butyl-9,9'-dimethyl-xanthene-1,8-dicarboxylic dimethyl ester 在 lithium aluminium tetrahydride 、 水 、 sodium sulfate 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 反应 16.0h， 以98%的产率得到(2,7-di-tert-butyl-5-hydroxymethyl-9,9-dimethyl-9H-xanthen-4-yl)-methanol
  参考文献：
  名称：

  WO2008/109840

  摘要：

  公开号：

文献信息

• Selective product amplification of thymine photodimer by recognition-directed supramolecular assistance
  作者：W. G. Skene、Volker Berl、H?l?ne Risler、Richard Khoury、Jean-Marie Lehn

  DOI：10.1039/b605658j

  日期：——

  Two symmetric ditopic supramolecular templates (1 and 2) each presenting two hydrogen bonding recognition subunits were synthesized. Each such subunit comprises the same donor and acceptor pattern, capable of binding a substrate molecule with complementary hydrogen bonding groups to form a supramolecular complex. Substrate molecules, such as thymine or uracil derivatives, yield 2 : 1 complexes with the acceptors involving two hydrogen bonds to each subunit with ideal orientation for subsequent [2 + 2] dimerization upon photoirradiation. Selective syn photoproduct formation and concomitant suppression of the trans isomer are favored by orientation of the two guest nucleobases within the template cleft. Complementary donor and acceptor hydrogen bonding induced positioning of the two substrates and steric hindrance within the template clefts are responsible for the selective product formation.

  合成了两种对称的双位点超分子模板（1和2），每种模板都呈现出两个氢键识别子单元。每个这样的子单元包含相同的供体和受体模式，能够与具有互补氢键基团的底物分子结合，形成超分子复合物。例如胸腺嘧啶或尿嘧啶衍生物等底物分子，与受体形成2 : 1的复合物，每个子单元通过两个氢键在理想方向上结合，便于光照射后发生[2 + 2]二聚化反应。客体核碱基在模板裂隙内的定向排列有利于选择性syn光产物形成，同时抑制trans异构体。互补的供体和受体氢键诱导的底物定位以及模板裂隙内的空间位阻是选择性产物形成的原因。
• TRICYCLIC COMPOUNDS USEFUL IN TREATING IRON DISORDERS
  申请人：Chafeev Mikhail

  公开号：US20090069408A1

  公开（公告）日：2009-03-12

  This invention is directed to, for example, compounds of formula (I): wherein n, m, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 and R 8 are as defined herein, as a stereoisomer, enantiomer, tautomer thereof or mixtures thereof; or a pharmaceutically acceptable salt, solvate or prodrug thereof, for the treatment of iron disorders. This invention is also directed to pharmaceutical compositions comprising the compounds and methods of using the compounds to treat iron disorders.

  本发明涉及如下公式(I)的化合物，例如：其中n、m、R1、R2、R3、R4、R5、R6、R7和R8如本文所定义，作为立体异构体、对映异构体、互变异构体或其混合物；或其药学上可接受的盐、溶剂或前药，用于治疗铁代谢失调。本发明还涉及包含这些化合物的制药组合物以及使用这些化合物治疗铁代谢失调的方法。
• Investigations on Leaving Group Based Intra- versus Intermolecular Glycoside Bond Formation
  作者：Götz Scheffler、Michael E. Behrendt、Richard R. Schmidt

  DOI：10.1002/1099-0690(200011)2000:21<3527::aid-ejoc3527>3.3.co;2-g

  日期：2000.11
• Automated Recognition, Sorting, and Covalent Self-Assembly by Predisposed Building Blocks in a Mixture
  作者：Stuart J. Rowan、Darren G. Hamilton、Paul A. Brady、Jeremy K. M. Sanders

  DOI：10.1021/ja963320k

  日期：1997.3.1
• [EN] TRICYCLIC COMPOUNDS USEFUL IN TREATING IRON DISORDERS<br/>[FR] COMPOSÉS TRICYCLIQUES UTILES DANS LE TRAITEMENT DE TROUBLES DUS AU FER
  申请人：XENON PHARMACEUTICALS INC

  公开号：WO2008109840A1

  公开（公告）日：2008-09-12

  [EN] This invention is directed to, for example, compounds of formula (I): wherein n, m, R¹, R², R³, R⁴, R⁵, R⁶, R⁷ and R⁸ are as defined herein, as a stereoisomer, enantiomer, tautomer thereof or mixtures thereof; or a pharmaceutically acceptable salt, solvate or prodrug thereof, for the treatment of iron disorders. This invention is also directed to pharmaceutical compositions comprising the compounds and methods of using the compounds to treat iron disorders.
  [FR] L'invention concerne, par exemple, des composés de formule (I) : où n, m, R¹, R², R³, R⁴, R⁵, R⁶, R⁷ et R⁸ sont tels que définis ici, sous la forme d'un stéréoisomère, d'un énantiomère, d'un tautomère de ceux-ci ou de mélanges de ceux-ci ; ou un sel, un solvate ou un promédicament de ceux-ci, pour le traitement de troubles dus au fer. L'invention concerne également des compositions pharmaceutiques comprenant les composés et des procédés d'utilisation des composés pour traiter les troubles dus au fer.