beta-Hydroxyisovalerylshikonin | 7415-78-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: beta-Hydroxyisovalerylshikonin
• 英文别名: [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate
• CAS: 7415-78-3
• 化学式: C₂₁H₂₄O₇
• 分子量: 388.4
• InChiKey: MXANJRGHSFELEJ-MRXNPFEDSA-N

物化性质

• 熔点：
  90-92 °C
• 沸点：
  616.9±55.0 °C(Predicted)
• 密度：
  1.312±0.06 g/cm3(Predicted)
• 溶解度：
  溶于二甲基亚砜
• LogP：
  2.424 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  121
• 氢给体数：
  3
• 氢受体数：
  7

制备方法与用途

生物活性

Beta-hydroxyisovalerylshikonin 是从 Lithospermium radix 中分离出的一种天然产物，是一种有效的 PTK 抑制剂。其对 EGFR 和 v-Src 受体的 IC50 分别为 0.7 μM 和 1 μM。该化合物能有效抑制多种肿瘤细胞系，并能高效诱导 NCI-H522 和 DMS114 细胞死亡。

靶点

• IC50: 0.7 μM (EGFR), 1 μM (v-Src)

文献信息

• Method of treatment of virus infections using shikonin compounds
  申请人：Wang Feixin

  公开号：US20080182900A1

  公开（公告）日：2008-07-31

  Medicaments containing shikonin compounds and salts thereof including shikonin and alkannin are used for treatment of virus infections, mycoplasma infections and malignant tumor.

  含有紫草素化合物及其盐的药物，包括紫草素和茜草素，被用于治疗病毒感染、支原体感染和恶性肿瘤。
• Polymer scale preventive agent, and polymerization vessel and method for preventing polymer scale deposition
  申请人：SHIN-ETSU CHEMICAL CO., LTD.

  公开号：EP0475186A1

  公开（公告）日：1992-03-18

  A polymer scale preventive agent for use in polymerization of vinyl chloride monomer or a monomer mixture containing vinyl chloride monomer as a major component, comprising: (A) a naphthoquinone natural dye and (B) a polyvinyl alcohol with a saponification degree of at least 50 mol%. The polymer scale preventive agent is formed as coating on the inner wall, etc. of a polymerization vessel. Deposition of polymer scale can be always effectively prevented. Polymers with a high whiteness can be produced, and products formed from the polymer have only a small number of fish eyes.

  一种聚合物阻垢剂，用于聚合氯乙烯单体或以氯乙烯单体为主要成分的单体混合物，包括 (A) 萘醌天然染料和 (B) 皂化度至少为 50 摩尔%的聚乙烯醇。聚合物防垢剂在聚合容器的内壁等处形成涂层。可始终有效地防止聚合物垢的沉积。可以生产出高白度的聚合物，而且由该聚合物形成的产品只有少量鱼眼。
• PROCESS FOR PRODUCING BLACK COLORANT, COSMETIC CONTAINING SAID COLORANT, AND APPLICATION THEREOF
  申请人：IHARA CHEMICAL INDUSTRY CO., LTD.

  公开号：EP0500942A1

  公开（公告）日：1992-09-02

  A process for producing a black colorant which comprises treating finely powdered amino sugar, protein or polyamide with a naphthoquinone derivative of general formula (1); a cosmetic containing a black colorant thus produced; and a process for coloring a base material with this colorant. In the said formula, R₁ represents hydrogen, hydroxy, halogen, α or β ; R₂ represents hydrogen or hydroxy; R₃ represents alkyl, alkenyl, or hydroxyalkyl: and n is 1 or 2.

  一种生产黑色着色剂的工艺，包括用通式(1)的萘醌衍生物处理细粉末状的氨基糖、蛋白质或聚酰胺；一种含有由此生产的黑色着色剂的化妆品；以及一种用该着色剂给基底材料着色的工艺。在上述通式中，R₁代表氢、羟基、卤素、α 或 β；R₂代表氢或羟基；R₃代表烷基、烯基或羟基烷基：n 为 1 或 2。
• Polymer scale preventive agent, polymerization vessel effective in preventing polymer scale deposition and process for preparation of polymer
  申请人：SHIN-ETSU CHEMICAL CO., LTD.

  公开号：EP0571651A1

  公开（公告）日：1993-12-01

  A polymer scale preventive agent for use in polymerization of a haloethylene or a monomer mixture containing the same, comprising: (A) an aromatic compound having at least one group selected from the class consisting of primary, secondary and tertiary amino groups, quaternary ammonium groups and the azo group and/or a dye having at least one group selected from said class, and (B) an alkali metal or ammonium salt of a polyvinylsulfonic acid, and (C) a naphthoquinone natural dye; a polymerization vessel having a coating comprising said scale preventive agnet. A process of preparing a haloethylene polymer using the vessel can produce a polymer of high quality without polymer scale deposition.

  一种聚合物防垢剂，用于卤代乙烯或含有卤代乙烯的单体混合物的聚合，包括 (A) 具有至少一个选自伯胺基、仲胺基和叔胺基、季铵基和偶氮基的基团的芳香族化合物和/或具有至少一个选自上述基团的染料，以及 (B) 聚乙烯磺酸的碱金属盐或铵盐，以及 (C) 萘醌天然染料；聚合容器，其涂层包含所述防垢琼脂。使用该容器制备卤代乙烯聚合物的工艺可以生产出高质量的聚合物，而不会产生聚合物垢沉积。
• Polymer scale deposition preventive agent
  申请人：SHIN-ETSU CHEMICAL CO., LTD.

  公开号：EP0760378A1

  公开（公告）日：1997-03-05

  A polymer scale deposition preventive agent comprising (a) an aromatic compound having at least eight conjugated π bonds and having a molecular weight of 1,000 or more, and (b) a polyalkylene oxide having a weight-average molecular weight of 2,000 or more, wherein the weight ratio of the component (a) to the component (b) is 100/500 to 100/1, can prevent surely the deposition of polymer scale even in a polymerization system containing a monomer, such as styrene, acrylic acid esters or acrylonitrile, which has a high solvency for a coating film consisting of the conventional polymer scale deposition preventive agent.

  一种聚合物鳞片沉积防止剂，包括(a)至少有八个共轭π键且分子量大于或等于 1,000 的芳香族化合物，以及(b)重量平均分子量大于或等于 2,000 的聚环氧烷，其中组分(a)与组分(b)的重量比为 100/500 至 100/1、即使在含有单体（如苯乙烯、丙烯酸酯或丙烯腈）的聚合体系中，也能有效防止聚合物鳞片的沉积，该单体对由传统聚合物鳞片沉积防止剂组成的涂膜具有很高的溶解度。