4,6-dimethyl-1,3-cyclohexanedione | 82262-31-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4,6-dimethyl-1,3-cyclohexanedione
• 英文别名: 4,6-dimethylcyclohexane-1,3-dione；1.3-Dimethyl-cyclohexan-dion-(4.6)
• CAS: 82262-31-5
• 化学式: C₈H₁₂O₂
• 分子量: 140.182
• InChiKey: WNYCEAPIXKWMNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 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：

  4,6-dimethyl-1,3-cyclohexanedione 生成 2,4-dimethyl-5-ketohexanoic acid
  参考文献：
  名称：

  Teuber,H.-J.; Cornelius,D., Chemische Berichte, 1965, vol. 98, p. 2111 - 2127

  摘要：

  DOI：
• 作为产物：
  描述：

  2,4-dimethyl-5-ketohexanoic acid 在 盐酸 、 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 24.0h， 生成 4,6-dimethyl-1,3-cyclohexanedione
  参考文献：
  名称：

  Mukherjee, Sukumar; Nasipuri, Dhanonjoy, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1984, vol. 23, # 3, p. 193 - 198

  摘要：

  DOI：

文献信息

• TRICYCLIC COMPOUNDS AS GLYCOGEN SYNTHASE KINASE 3 (GSK3) INHIBITORS AND USES THEREOF
  申请人：The Broad Institute, Inc.

  公开号：US20200109154A1

  公开（公告）日：2020-04-09

  The present disclosure provides compounds of Formula (I), and salts, solvates, hydrates, polymorphs, co-crystals, tautomers, stereoisomers, isotopically labeled derivatives, and prodrugs thereof. The provided compounds may be useful for inhibiting kinases, e.g., glycogen synthase kinase 3 (GSK3). The provided compounds may be able to selectively inhibit GSK3a, as compared to GSK3P and/or other kinases. The present disclosure further provides pharmaceutical compositions, kits, and methods of use, each of which involve the compounds. The compounds, pharmaceutical compositions, and kits may be useful for treating diseases associated with aberrant activity of GSK3a (e.g., Fragile X syndrome, attention deficit hyperactivity disorder (ADHD), childhood seizure, intellectual disability, diabetes, acute myeloid leukemia (AML), autism, and psychiatric disorder).

  本公开提供了Formula (I)的化合物，以及其盐、溶剂合物、水合物、多晶形态、共晶体、互变异构体、立体异构体、同位素标记衍生物和前药。所提供的化合物可能对抑制激酶，例如糖原合成酶激酶3（GSK3）具有用处。所提供的化合物可能能够选择性地抑制GSK3a，相对于GSK3P和/或其他激酶。本公开还提供了涉及这些化合物的药物组合物、试剂盒和使用方法。这些化合物、药物组合物和试剂盒可能对治疗与GSK3a异常活性相关的疾病有用（例如脆性X综合征、注意缺陷多动障碍（ADHD）、儿童癫痫、智力障碍、糖尿病、急性髓性白血病（AML）、自闭症和精神障碍）。
• [EN] SUBSTITUTED TETRAHYDROQUINOLINONE COMPOUNDS AS ROR GAMMA MODULATORS<br/>[FR] COMPOSÉS TÉTRAHYDROQUINOLINONE SUBSTITUÉS EN TANT QUE MODULATEURS DE ROR GAMMA
  申请人：AURIGENE DISCOVERY TECH LTD

  公开号：WO2016185342A1

  公开（公告）日：2016-11-24

  The present invention provides substituted tetrahydroquinolinone and related compounds of formula (I), which are therapeutically useful as modulators of Retinoic acid receptor-related orphan receptors (RORs), more particularly as RORγ modulators. These compounds are useful in the treatment and prevention of diseases and/or disorder, in particular their use in diseases and/or disorder mediated by RORγ receptor. The present invention also provides preparation of the compounds and pharmaceutical formulations comprising at least one of the substituted tetrahydroquinolinone or related compounds of formula (I), together with a pharmaceutically acceptable carrier, diluent or excipient therefor.

  本发明提供了公式（I）的取代四氢喹啉酮及相关化合物，作为视黄酸受体相关孤儿受体（RORs）的调节剂，在RORγ调节剂方面具有治疗上的用途。这些化合物在治疗和预防疾病和/或紊乱方面具有用途，特别是它们在由RORγ受体介导的疾病和/或紊乱中的用途。本发明还提供了这些化合物的制备以及包含至少一种取代四氢喹啉酮或相关化合物的制剂和药物配方，以及其所用的药学上可接受的载体、稀释剂或赋形剂。
• Method for producing 1,3-cyclohexanediol compound
  申请人：MITSUBISHI CHEMICAL CORPORATION

  公开号：US20030149293A1

  公开（公告）日：2003-08-07

  A method for producing 1,3-cyclohexanediol compounds, particularly a 1,3-cyclohexanediol compound rich in cis-form. A 1,3-cyclohexanediol compound is reduced with a boron hydride compound such as sodium borohydride. Selectivity of cis-form is improved when an alkali metal compound and/or an alkaline earth metal compound, particularly a halide, is allowed to exist in the reaction system.

  一种生产1,3-环己二醇化合物的方法，特别是富含顺式形式的1,3-环己二醇化合物。将1,3-环己二醇化合物与硼氢化合物（如硼氢化钠）还原。当允许碱金属化合物和/或碱土金属化合物，特别是卤化物存在于反应体系中时，顺式形式的选择性得到改善。
• APOPTOSIS INHIBITORS
  申请人：MOCHIDA PHARMACEUTICAL CO., LTD.

  公开号：EP1048640A1

  公开（公告）日：2000-11-02

  Apoptosis inhibitors containing as the active ingredient compounds represented by general formula (I) or salts thereof, wherein W1 represents -O-, -CH2-, etc.; W2 represents -CH2-, etc.; W3 represents -O-, -CH2-, etc.; X represent CH, C-, etc.; and A represents formula (α) wherein W4 represents -O-, -CH2-, etc.; W5 represents -CH2 -, etc.; and W6 represents -O-, CH2 -, etc. These apoptosis inhibitors inhibit apoptosis of WC8 cells induced by Fas ligand. In animal models, they potently inhibit the progress of fulminant hepatitis and relieve alopecia caused by anticancer agents. Because of being highly safe, these apoptosis inhibitors are usable as beneficial drugs.

  含有一般式(I)或其盐所代表的化合物作为活性成分的凋亡抑制剂，其中，W1代表-O-，-CH2-等；W2代表-CH2-等；W3代表-O-，-CH2-等；X代表CH，C-等；A代表公式(α)，其中W4代表-O-，-CH2-等；W5代表-CH2-，等；W6代表-O-，CH2-等。这些凋亡抑制剂能够抑制Fas配体诱导的WC8细胞的凋亡。在动物模型中，它们能够强烈抑制暴发性肝炎的进展并缓解由抗癌药物引起的脱发。由于具有高度的安全性，这些凋亡抑制剂可用作有益的药物。
• Method for producing beta ketoenol esters
  申请人：——

  公开号：US20030191318A1

  公开（公告）日：2003-10-09

  The invention relates to a method for producing &bgr; ketoenol esters of the general formula (Ia) or (Ib), wherein Ar, R a and R b are defined as in claim 1. The inventive method is characterized by reacting an arylhalogenide of the general formula (II) with a 1,3-diketone of the general formula (III) or the tautomers thereof in a carbon monoxide atmosphere in the presence of an alkali and a catalyst that contains at least one transition metal of group VIII of the periodic system. 1

  本发明涉及一种制备一般式(Ia)或(Ib)的β-酮烯醇酯的方法，其中Ar、Ra和Rb的定义如权利要求1所述。该发明方法的特点在于，在碳单氧气氛下，在碱和至少含有一种周期表第VIII族过渡金属的催化剂的存在下，将一般式(II)的芳基卤代物与一般式(III)或其互变异构体反应。