3,4-Ditert-butylcyclobut-3-ene-1,2-dione | 200506-84-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,4-Ditert-butylcyclobut-3-ene-1,2-dione
• CAS: 200506-84-9
• 化学式: C₁₂H₁₈O₂
• 分子量: 194.274
• InChiKey: NJXACQUMLRHVDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3,4-Ditert-butylcyclobut-3-ene-1,2-dione 在 水 作用下， 以 氘代氯仿 为溶剂， 反应 20.0h， 以79%的产率得到cis-2,3-Di-tert-butylbutandisaeureanhydrid
  参考文献：
  名称：

  通过闪光光解和闭环动力学从环丁烯-1,2-二酮生成 1,2-双烯酮1a

  摘要：

  环丁烯-1,2-二酮 (1) 和 1,2-双烯酮 (RCCO)2 (2) 的相互转化已针对不同的取代基组合 R = H、Me、t-Bu、Ph、Me3Si、CN、 Cl、Br、R1O、炔基和PhS。双烯酮 2 是通过闪光光解产生的，并且通过时间分辨红外和紫外光谱研究了它们转化为 1 的动力学。2 的闭环速率常数与乙烯酮稳定参数 (SE) 和计算的势垒相关。二叔丁基双烯酮 2g 至环丁烯二酮 1g 的闭环速率常数仅比二甲基类似物小 40 倍，显示出相当适中的空间位阻。quinoketene 2s 的闭环速度很快，但没有根据计算的几何和热力学因素预期的那么快。

  DOI：

  10.1021/ja9722685
• 作为产物：
  描述：

  在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以70%的产率得到3,4-Ditert-butylcyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  通过闪光光解和闭环动力学从环丁烯-1,2-二酮生成 1,2-双烯酮1a

  摘要：

  环丁烯-1,2-二酮 (1) 和 1,2-双烯酮 (RCCO)2 (2) 的相互转化已针对不同的取代基组合 R = H、Me、t-Bu、Ph、Me3Si、CN、 Cl、Br、R1O、炔基和PhS。双烯酮 2 是通过闪光光解产生的，并且通过时间分辨红外和紫外光谱研究了它们转化为 1 的动力学。2 的闭环速率常数与乙烯酮稳定参数 (SE) 和计算的势垒相关。二叔丁基双烯酮 2g 至环丁烯二酮 1g 的闭环速率常数仅比二甲基类似物小 40 倍，显示出相当适中的空间位阻。quinoketene 2s 的闭环速度很快，但没有根据计算的几何和热力学因素预期的那么快。

  DOI：

  10.1021/ja9722685

文献信息

• E-Selectin Antagonists Modified By Macrocycle Formation to the Galactose
  申请人：GLYCOMIMETICS, INC.

  公开号：US20160333043A1

  公开（公告）日：2016-11-17

  Provided herein are glycomimetic E-selectin antagonist compounds of formula (I)) and pharmaceutical compositions comprising at least one of the same. The compounds of the present disclosure include trisaccharide domain mimics comprising at least one macrocycle created through the 2 nd and 3 rd positions on a galactose within the mimic. Methods are also provided comprising using at least one of such compounds and compositions comprising at least one of the same to treat and/or prevent diseases and disorders treatable by inhibiting binding of an E-selectin to an E-selectin ligand.

  本文提供了公式（I）的糖类模拟E-选择素拮抗剂化合物和至少包含其中一种的药物组合物。本公开的化合物包括至少包含通过模拟中的半乳糖的第二和第三位置上创建的至少一种大环的三糖基域模拟物。还提供了使用至少一种这样的化合物和包含至少一种这样的组合物来治疗和/或预防通过抑制E-选择素与E-选择素配体结合可治疗的疾病和疾病的方法。
• DEHMLOW E. V.; SCHELL H. G., CHEM. BER., 1980, 113, NO 1, 1-8
  作者：DEHMLOW E. V.、 SCHELL H. G.

  DOI：——

  日期：——
• METHODS AND COMPOSITIONS FOR TREATING AND/OR PREVENTING MUCOSITIS
  申请人：GLYCOMIMETICS, INC.

  公开号：US20160243145A1

  公开（公告）日：2016-08-25

  Methods for treating and/or preventing mucositis comprising administering to a subject in need thereof an effective amount of at least one compound chosen from E-selectin antagonists, pharmaceutically acceptable salts of E-selectin antagonists, prodrugs of E-selectin antagonists, and pharmaceutically acceptable salts of prodrugs of E-selectin antagonists, and compositions comprising at least one of such compound.
• HETEROBIFUNCTIONAL INHIBITORS OF E-SELECTINS AND CXCR4 CHEMOKINE RECEPTORS
  申请人：GlycoMimetics, Inc.

  公开号：US20170305951A1

  公开（公告）日：2017-10-26

  Compounds, compositions, and methods for treatment and/or prevention of cancer and inflammatory diseases, and for releasing cells such as stem cells (e.g., bone marrow progenitor cells) into circulating blood and enhancing retention of the cells in the blood are disclosed. For example, heterobifunctional compounds that inhibit both E-selectins and CXCR4 chemokine receptors are described and pharmaceutical compositions comprising at least one of the same.
• MULTIFUNCTIONALIZED POLYETHYLENE GLYCOL DERIVATIVE AND PREPARATION METHOD THEREFOR
  申请人：XIAMEN SINOPEG BIOTECH CO., LTD.

  公开号：US20170312363A1

  公开（公告）日：2017-11-02

  Disclosed are a multifunctionalized polyethylene glycol derivative and a preparation method therefor. The derivative has an H-shaped structure as represented by formula (1) and comprises one linear core LPEG and four PEG branch chains, where n 1 , n 2 , n 3 , and n 4 respectively are the degrees of polymerization of the branch chains, U 1 and U 2 are trivalent branching groups connecting the core LPEG to two of the PEG branch chains, F 1 and F 2 contain a functional group or a protected form R 01 thereof and may or may not contain a branched group G, correspondingly, the number of R 01 is one or more, F 1 and F 2 are either identical or different, any one linking group in the molecule or any linking group formed with an adjacent heteroatom group can either remain stable or be degraded, and any one PEG segment in the molecule is discretely polydispersed or monodispersed. The multifunctional polyethylene glycol is flexible and diverse in terms of branch structures and the lengths of branching arms, has various parameters and performance indicators that are adjustable and easy to control, and has a broad applicability.