5-hydroxy-2-(((tetrahydro-2H-pyran-2-yl)oxy)methyl)-4H-pyran-4-one | 103893-45-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡喃
• 英文名称: 5-hydroxy-2-(((tetrahydro-2H-pyran-2-yl)oxy)methyl)-4H-pyran-4-one
• 英文别名: 5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one
• CAS: 103893-45-4
• 化学式: C₁₁H₁₄O₅
• 分子量: 226.229
• InChiKey: RAXXDUFDJJNHTI-UHFFFAOYSA-N

物化性质

• 熔点：
  92.5-93.5 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
• 沸点：
  414.4±45.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  65
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 储存条件：
  室温

反应信息

• 作为反应物：
  描述：

  5-hydroxy-2-(((tetrahydro-2H-pyran-2-yl)oxy)methyl)-4H-pyran-4-one 在 吡啶 、 盐酸 作用下， 以 甲醇 为溶剂， 反应 3.0h， 生成 2-(hydroxymethyl)-5-(pivaloyloxy)-4-pyrone
  参考文献：
  名称：

  (Acyloxy)benzophenones and (acyloxy)-4-pyrones. A new class of inhibitors of human neutrophil elastase

  摘要：

  A series of 4-(acyloxy)- and 4,4'-bis(acyloxy)benzophenones were synthesized. Some of them, pivalates (trimethylacetates) and isobutyrates in particular, were found to be potent and selective inhibitors of human neutrophil (leukocyte) elastase. A series of 2-[(acyloxy)methyl]-5-(acyloxy)-4-pyrones were synthesized regioselectively from kojic acid. The 4-pyrones bearing a long chain acyl group at the 2-position and either pivaloyloxy or isobutyryloxy at the 5-position were potent and selective inhibitors of the human elastase. A number of analogues and derivatives in both series were synthesized in order to study the structure-activity relationship as summarized in Tables I-VI and in Tables IX and X. The inhibition was selective to human neutrophil elastase. No inhibition of porcine pancreatic elastase or bovine pancreatic chymotrypsin (Tables VII and XI) was observed. The most likely mechanism of inhibition is discussed. The implication of these findings for the treatment of rheumatoid arthritis and emphysema is outlined.

  DOI：

  10.1021/jm00400a030
• 作为产物：
  描述：

  曲酸 生成 5-hydroxy-2-(((tetrahydro-2H-pyran-2-yl)oxy)methyl)-4H-pyran-4-one
  参考文献：
  名称：

  摘要：

  DOI：

文献信息

• [EN] TRICYCLIC HETEROCYCLE COMPOUNDS USEFUL AS HIV INTEGRASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES TRICYCLIQUES UTILES EN TANT QU'INHIBITEURS DE L'INTÉGRASE DU VIH
  申请人：MERCK SHARP & DOHME

  公开号：WO2018102634A1

  公开（公告）日：2018-06-07

  The present invention relates to Tricyclic Heterocycle Compounds of Formula (I): and pharmaceutically acceptable salts or prodrug thereof, wherein A, X, Y, Z, R1, R7A, R7B and R8 are as defined herein. The present invention also relates to compositions comprising at least one Tricyclic Heterocycle Compound, and methods of using the Tricyclic Heterocycle Compounds for treating or preventing HIV infection in a subject.

  本发明涉及式(I)的三环杂环化合物及其药学上可接受的盐或前药，其中A、X、Y、Z、R1、R7A、R7B和R8如本文所定义。本发明还涉及包含至少一种三环杂环化合物的组合物，以及使用这些三环杂环化合物治疗或预防受试者的HIV感染的方法。
• [EN] FUSED TRICYCLIC HETEROCYCLIC COMPOUNDS AS HIV INTEGRASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES TRICYCLIQUES FUSIONNÉS UTILES EN TANT QU'INHIBITEURS DE L'INTÉGRASE DU VIH
  申请人：MERCK SHARP & DOHME

  公开号：WO2014183532A1

  公开（公告）日：2014-11-20

  The present invention relates to Fused Tricyclic Heterocycle Derivatives of Formula (I), and pharmaceutically acceptable salts thereof, wherein R1-R8, A, X and n are as defined herein. The present invention also relates to compositions comprising at least one Fused Tricyclic Heterocycle Derivative, and methods of using the Fused Tricyclic Heterocycle Derivatives for treating or preventing HIV infection in a subject.

  本发明涉及公式（I）的融合三环杂环衍生物及其药用可接受盐，其中R1-R8、A、X和n如本文所定义。本发明还涉及包含至少一种融合三环杂环衍生物的组合物，以及使用这些融合三环杂环衍生物治疗或预防受试者的HIV感染的方法。
• Bilayer interaction and protein kinase C-C1 domain binding studies of kojic acid esters
  作者：Rituparna Borah、Dipjyoti Talukdar、Sukhamoy Gorai、Dipankar Bain、Debasis Manna

  DOI：10.1039/c4ra02352h

  日期：——

  Synthesis of kojic acid ester analogues and their lipid bilayer interaction and PKC-C1 domain binding properties have been demonstrated in this present work.

  本研究展示了曲酸酯类似物的合成以及它们与脂质双分子层的相互作用和PKC-C1结构域结合特性。
• TETRACYCLIC HETEROCYCLE COMPOUNDS USEFUL AS HIV INTEGRASE INHIBITORS
  申请人：MERCK SHARP & DOHME CORP.

  公开号：US20180155365A1

  公开（公告）日：2018-06-07

  The present invention relates to Tetracyclic Heterocycle Compounds of Formula (I). and pharmaceutically acceptable salts or prodrug thereof, wherein A, X, R 1 , R 2 , R 3 and R 7 are as defined herein. The present invention also relates to compositions comprising at least one Tetracyclic Heterocycle Compound, and methods of using the Tetracyclic Heterocycle Compounds for treating or preventing HIV infection in a subject.

  本发明涉及式(I)的四环杂环化合物及其药学上可接受的盐或前药，其中A、X、R1、R2、R3和R7如本文所定义。本发明还涉及包含至少一种四环杂环化合物的组合物，以及使用四环杂环化合物治疗或预防主体中的HIV感染的方法。
• RAC INHIBITORS
  申请人：Geneyus LLC

  公开号：US20190031647A1

  公开（公告）日：2019-01-31

  The present invention relates to compounds that act as pan-Rac inhibitors, compositions including the compounds, and methods of using the compounds. In particular, the compounds are useful for treating certain cancers such as breast cancer.

  本发明涉及作为泛Rac抑制剂的化合物，包括该化合物的组合物，以及使用该化合物的方法。具体来说，这些化合物可用于治疗特定癌症，如乳腺癌。