4-Tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-2-hydroxy-3-methyl-phenyl)methyl]-2-hydroxy-phenyl]methyl]-6-methyl-phenol | 143886-51-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 4-Tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-2-hydroxy-3-methyl-phenyl)methyl]-2-hydroxy-phenyl]methyl]-6-methyl-phenol
• 英文别名: 4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl]-2-hydroxyphenyl]methyl]-6-methylphenol
• CAS: 143886-51-5
• 化学式: C₃₄H₄₆O₃
• 分子量: 502.737
• InChiKey: NMNJJUOTJDCEPR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.4
• 重原子数：
  37
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  三乙烯二胺 、 uranyl nirate hexahydrate 、 4-Tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-2-hydroxy-3-methyl-phenyl)methyl]-2-hydroxy-phenyl]methyl]-6-methyl-phenol 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  多酚使铀酰离子络合。两种线性低聚物和一种铀酰离子络合物的晶体结构

  摘要：

  已经确定了两个具有邻-亚甲基键的无环酚醛低聚物的晶体结构，它们具有两个（1）或三个（2）酚单元。化合物1与DABCO（1,4-二氮杂双环[2.2.2]辛烷） 和 水与之形成氢键且不被碱性试剂去质子化的分子；图2类似于一半的对-叔丁基杯[6]芳烃，结晶为环状二聚体，两个分子的末端酚单元之间具有氢键。在DABCO的存在下，2被双去质子化并与铀酰离子形成复合物，其中两个三酚分子包含阳离子，它们中的每一个仅由两个连续的酚盐氧原子键合。两个质子化的DABCO分子与两个铀酰氧原子形成氢键。结合先前的结果讨论了该复合物中2的双齿性质杯芳烃 作为 配体。

  DOI：

  10.1039/b001083i
• 作为产物：
  描述：

  2-羟基-4-甲基苯甲醛 、 4-叔-丁基-2,6-二(羟基甲基)苯酚 在 苯磺酸 作用下， 以 苯 为溶剂， 反应 2.0h， 以42%的产率得到4-Tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-2-hydroxy-3-methyl-phenyl)methyl]-2-hydroxy-phenyl]methyl]-6-methyl-phenol
  参考文献：
  名称：

  多酚使铀酰离子络合。两种线性低聚物和一种铀酰离子络合物的晶体结构

  摘要：

  已经确定了两个具有邻-亚甲基键的无环酚醛低聚物的晶体结构，它们具有两个（1）或三个（2）酚单元。化合物1与DABCO（1,4-二氮杂双环[2.2.2]辛烷） 和 水与之形成氢键且不被碱性试剂去质子化的分子；图2类似于一半的对-叔丁基杯[6]芳烃，结晶为环状二聚体，两个分子的末端酚单元之间具有氢键。在DABCO的存在下，2被双去质子化并与铀酰离子形成复合物，其中两个三酚分子包含阳离子，它们中的每一个仅由两个连续的酚盐氧原子键合。两个质子化的DABCO分子与两个铀酰氧原子形成氢键。结合先前的结果讨论了该复合物中2的双齿性质杯芳烃 作为 配体。

  DOI：

  10.1039/b001083i

文献信息

• Partial OH → Me Replacement in the Calixarene Scaffold:  Preparation, Conformation, and Stereodynamics of Tetra-<i>tert</i>-butyl-25,27-dihydroxy-26,28-dimethylcalix[4]arene and Its Dimethyl Ether Derivative
  作者：Joel M. Van Gelder、Jörg Brenn、Iris Thondorf、Silvio E. Biali

  DOI：10.1021/jo9623797

  日期：1997.5.1

  The first example of the replacement of hydroxyl groups of a calixarene by methyls is described. Reaction of the bis(spirodienone) calixarene derivative 3B with MeLi afforded the bis addition product 4 which is derived, as shown by X-ray crystallography, from attack on the face of the carbonyls which is anti to the ether oxygen. The reaction of the alternant bis(spirodienone) calixarene derivative 3A with excess MeLi resulted in addition to the C=O groups, but with a concomitant cleavage of the spiro bonds. Ionic hydrogenation (CF3COOH/Et3SiH) of this product (5) yielded 5,11,17,23-tetra-tert-butyl-25,27-dihydroxy-26,28-dimethycalix[4]arene (6) while ionic hydrogenation of 4 resulted in fragmentation of the macrocyclic ring. Calixarene 6 adopts a 1,3-alternate conformation both in solution and in the solid state. 6 is conformationally flexible, and an inversion barrier of 15.1 kcal mol(-1) was measured for it by DNMR. The dimethyl ether derivative of 6 (i.e., 7) exists in a partial cone (pace) conformation and undergoes two distinct dynamic processes possessing barriers of 13.3 and 18.1 kcalmol(-1). Molecular mechanics calculations predict correctly the preferred conformation of 6 and 7 and indicate that the topomerization pathways resulting in the mutual exchange of the protons within a methylene group are the following: 1,3-alt --> paco(CH3) --> 1,2-alt --> paco(CH3)* --> 1,3-alt* for 6, and paco(CH3) --> 1,3-alt --> paco(OCH3) --> 1,2 alt --> paco(OCH3)* --> 1,3-alt* --> paco(CH3)* for 7 with calculated barriers of 15.0 and 16.1 kcal mol-l, respectively.
• GAIN-OF-FUNCTION BCL-2 INHIBITORS
  申请人：HOCKENBERY David

  公开号：US20120252839A1

  公开（公告）日：2012-10-04

  Compounds are described that are useful for treating an apoptosis-associated disease, which are specifically cytotoxic to tumor cells that are overexpressing Bcl-x L , and are much less cytotoxic in isogenic cells that are not overexpressing Bcl-x L . Also described is a method for treating an apoptosis-associated disease in a subject in need thereof, comprising administering to the subject a therapeutically effective amount of an active compound that is specifically cytotoxic to tumor cells that are overexpressing Bcl-x L , and are much less cytotoxic in isogenic cells that are not overexpressing Bcl-x L . Several scaffolds of active compounds are described.
• COMPOUNDS AND THERAPEUTIC USES
  申请人：Unity Biotechnology, Inc.

  公开号：US20170281649A1

  公开（公告）日：2017-10-05

  Disclosed herein are compounds that are effective for treatment of various disease states associated with senescence. The disclosed compounds can be used to eliminate senescent cells for disease treatment. The dosing of the compounds includes both single administration and regimens of cycling dosages.
• US8865901B2
  申请人：——

  公开号：US8865901B2

  公开（公告）日：2014-10-21
• Complexation of uranyl ions by polyphenols. Crystal structures of two linear oligomers and one uranyl ion complex
  作者：Pierre Thuéry、Martine Nierlich、Zouhair Asfari、Jacques Vicens

  DOI：10.1039/b001083i

  日期：——

  units of both molecules. In the presence of DABCO, 2 is doubly deprotonated and forms a complex with uranyl ions, in which two triphenol molecules encompass the cation, each of them bonded by two consecutive phenolate oxygen atoms only. Two protonated DABCO molecules form hydrogen bonds with the two uranyl oxygen atoms. The bidentate nature of 2 in this complex is discussed in relation with previous results

  已经确定了两个具有邻-亚甲基键的无环酚醛低聚物的晶体结构，它们具有两个（1）或三个（2）酚单元。化合物1与DABCO（1,4-二氮杂双环[2.2.2]辛烷） 和 水与之形成氢键且不被碱性试剂去质子化的分子；图2类似于一半的对-叔丁基杯[6]芳烃，结晶为环状二聚体，两个分子的末端酚单元之间具有氢键。在DABCO的存在下，2被双去质子化并与铀酰离子形成复合物，其中两个三酚分子包含阳离子，它们中的每一个仅由两个连续的酚盐氧原子键合。两个质子化的DABCO分子与两个铀酰氧原子形成氢键。结合先前的结果讨论了该复合物中2的双齿性质杯芳烃 作为 配体。