6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylic acid | 60975-91-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 萘并吡喃类
• 英文名称: 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylic acid
• 英文别名: 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromen-5-carboxylic acid；Molluginsaeure；6-Hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylic acid
• CAS: 60975-91-9
• 化学式: C₁₆H₁₄O₄
• 分子量: 270.285
• InChiKey: PUYQCBFRHXCBLL-UHFFFAOYSA-N

物化性质

• 熔点：
  177-178 °C(Solv: ethyl acetate (141-78-6))
• 沸点：
  457.3±45.0 °C(Predicted)
• 密度：
  1.324±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  大叶茜草素 在 potassium hydroxide 作用下， 以 二甲基亚砜 为溶剂， 反应 8.0h， 以76%的产率得到6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylic acid
  参考文献：
  名称：

  몰루긴 유도체 화합물, 이의 광학이성질체, 또는 이의 약학적으로 허용 가능한 염, 및 이를 유효성분으로 포함하는 염증성 장질환의 예방 또는 치료용 약학 조성물

  摘要：

  This text appears to be in Korean. Would you like me to translate it into English for you?

  公开号：

  KR20170122970A

文献信息

• Synthesis of novel and diverse mollugin analogues and their antibacterial and antioxidant activities
  作者：Akber Idhayadhulla、Likai Xia、Yong Rok Lee、Sung Hong Kim、Young-Jung Wee、Chong-Soon Lee

  DOI：10.1016/j.bioorg.2013.11.008

  日期：2014.2

  Novel and diverse mollugin analogues (1-12) were synthesized using PhB(OH)(2)/AcOH-mediated electrocyclization reaction as a key step. The newly synthesized compounds were screened for antioxidant and antibacterial activities. Compounds 1, 2, 5, 6, 8, and 10-12 showed high antioxidant activities in DPPH inhibition (IC50 = 0.52-1.11 mu M) compared with BHT (IC50 = 9.67 mu M). Compounds 3 exhibited potent antibacterial activity against Staphylococcus aureus (KCTC-1916) bacterial strain at 100 mu g/mL. Structures of newly synthesized compounds were confirmed by IR, H-1 NMR, C-13 NMR data and high-resolution mass spectrometry. (C) 2013 Elsevier Inc. All rights reserved.
• KR101612996
  申请人：——

  公开号：——

  公开（公告）日：——