胆固醇正戊基碳酸酯 | 15455-79-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 中文名称: 胆固醇正戊基碳酸酯
• 中文别名: 胆固醇戊基碳酸酯；戊基碳酸胆固醇酯
• 英文名称: Cholesterol Amyl Carbonate
• 英文别名: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentyl carbonate
• CAS: 15455-79-5
• 化学式: C₃₃H₅₆O₃
• mdl: MFCD00059503
• 分子量: 500.8
• InChiKey: AXZGKUVSDXMPGA-FLFWOSPYSA-N

物化性质

• 熔点：
  103.0 ~107.0 °C
• 沸点：
  573.2±20.0 °C(Predicted)
• 密度：
  1.00±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  11.3
• 重原子数：
  36
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.909
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

文献信息

• TEMPERATURE DETECTION MATERIAL, TEMPERATURE DETECTION INK USING SAME, TEMPERATURE INDICATOR, AND ARTICLE MANAGEMENT SYSTEM
  申请人：HITACHI INDUSTRIAL EQUIPMENT SYSTEMS CO., LTD.

  公开号：EP3614113A1

  公开（公告）日：2020-02-26

  A temperature detecting material comprises a first material containing a first temperature indicating material (temperature indicating material A) and a second material containing a second temperature indicating material (for example, temperature indicating material B), wherein the first temperature indicating material and the second temperature indicating material contain a leuco dye, a color developing agent, and a decoloring agent, and have a hysteresis characteristic in their color density-temperature curves, wherein the first temperature indicating material has a color developing temperature (Ta1 (Ta1A)) in a temperature increase process lower than a decoloring temperature (Td1 (Td1A)) in the temperature increase process, and turns to a non-crystalline state and is kept in a decoloring state when cooled down below the color developing temperature (Ta1) in the temperature increase process with a predetermined cooling speed or more after melting, wherein the second temperature indicating material, a color developing temperature (Ta2 (Ta2B)) is lower than a decoloring temperature (Td2 (Td2B)) in the temperature increase process, and wherein the color developing temperature (Ta1) in the temperature increase process is lower than the decoloring temperature (Td2) in the temperature increase process and the color developing temperature (Ta2) is lower than the color developing temperature (Ta1) in the temperature increase process.

  一种温度检测材料包括含有第一种温度指示材料（温度指示材料 A）的第一种材料和含有第二种温度指示材料（例如温度指示材料 B）的第二种材料，其中第一种温度指示材料和第二种温度指示材料含有一种白兰地染料、其中第一温度指示材料和第二温度指示材料含有一种白光染料、一种显色剂和一种脱色剂，它们的色密度-温度曲线具有滞后特性，其中第一温度指示材料在升温过程中的显色温度（Ta1 (Ta1A)）低于升温过程中的脱色温度（Td1 (Td1A)）、并在熔化后以预定的冷却速度冷却到升温过程中的显色温度 (Ta1) 以下时变成非结晶状态并保持脱色状态，其中第二温度指示材料的显色温度 (Ta2 (Ta2B)) 低于升温过程中的脱色温度 (Td2 (Td2B))、其中温度升高过程中的显色温度 (Ta1) 低于温度升高过程中的脱色温度 (Td2)，显色温度 (Ta2) 低于温度升高过程中的显色温度 (Ta1)。
• TEMPERATURE SENSING MATERIAL, AND TEMPERATURE DEVIATION TIME ESTIMATING SYSTEM EMPLOYING SAME
  申请人：HITACHI INDUSTRIAL EQUIPMENT SYSTEMS CO., LTD.

  公开号：EP3730911A1

  公开（公告）日：2020-10-28

  An object of the present invention is to provide a temperature sensing material that changes a color density continuously with the lapse of time at a temperature not lower or higher than a predetermined temperature and a temperature deviation time estimating system using it. In order to achieve the above object, the temperature sensing material according to the present invention is a temperature sensing material having a structure of dispersing a temperature indicating material that changes color by crystallization in a dispersion medium and is characterized in that an average particle size of the temperature indicating material is not larger than a resolution when observed and a volume fraction of the temperature indicating material to the temperature sensing material is not less than 5%.

  本发明的目的是提供一种温度传感材料，它能在不低于或高于预定温度的条件下随着时间的推移连续改变颜色密度，并提供一种使用它的温度偏差时间估计系统。为了实现上述目的，根据本发明的温度传感材料是一种温度传感材料，其结构是在分散介质中分散通过结晶变色的温度指示材料，其特征在于温度指示材料的平均粒度在观察时不大于分辨率，并且温度指示材料占温度传感材料的体积分数不小于 5%。
• TEMPERATURE DETECTION INK, TEMPERATURE DETECTION INK INITIALIZATION METHOD, TEMPERATURE INDICATOR, AND ARTICLE MANAGEMENT SYSTEM
  申请人：HITACHI INDUSTRIAL EQUIPMENT SYSTEMS CO., LTD.

  公开号：EP3745106A1

  公开（公告）日：2020-12-02

  It is possible to provide a temperature detection ink, which allows color initialization by a simple method and discolors with addition of time and temperature at a reaction temperature or higher. To solve the problem, the temperature detection ink according to the present invention includes a temperature detection material and a solvent. The temperature detection material has a structure in which a thermosensitive material containing a leuco dye, a color-developing agent, and a decolorant is contained in a microcapsule, or a structure in which a phase containing the thermosensitive material is phase-separated from a matrix material. The thermosensitive material is solidified while being decolored by cooling from a molten state to a glass transition temperature or lower at a predetermined rate or higher. The thermosensitive material has a glass transition temperature of -20 to 60°C, and a melting point that is 60 to 250°C and lower than the boiling point of the solvent.

  有可能提供一种温度检测墨水，它可以通过简单的方法初始化颜色，并在反应温度或更高的温度下随着时间和温度的增加而褪色。为了解决这个问题，本发明的温度检测墨水包括温度检测材料和溶剂。温度检测材料的结构是在微胶囊中含有一种热敏材料，其中包含一种白兰地染料、一种显色剂和一种脱色剂，或者是含有热敏材料的相与基体材料相分离的结构。在脱色过程中，热敏材料以预定或更高的速度从熔融状态冷却到玻璃化转变温度或更低的温度，从而固化。热敏材料的玻璃化温度为-20 至 60°C，熔点为 60 至 250°C，低于溶剂的沸点。
• TEMPERATURE DETECTION LABEL AND ARTICLE MANAGEMENT DEVICE USING SAME
  申请人：Hitachi, Ltd.

  公开号：EP3745105A1

  公开（公告）日：2020-12-02

  The present invention addresses the problem of providing a temperature detection label capable of preventing falsification using a simple structure. To solve this problem, the present invention provides a temperature detection label that is characterized by comprising a supporting member and a temperature detection part provided on the supporting member and in that: the temperature detection part has a temperature detection material that, in a heating process, starts color development at temperature T1 and starts losing color as a result of melting at temperature T2 and, in a cooling process, solidifies while remaining colorless by being cooled to temperature T1 or lower; the temperature detection material includes a leuco dye, decolorizer, and developer; and the temperature detection label also comprises a member having an appearance that changes between T1 and T2, inclusive, or a high-melting-point material having a melting point or glass transition temperature higher than T2.

  本发明要解决的问题是提供一种结构简单、能够防止伪造的温度检测标签。为了解决这个问题，本发明提供了一种温度检测标签，其特征在于包括一个支撑部件和一个设置在支撑部件上的温度检测部件，其中，温度检测部件具有温度检测材料：温度检测部件具有温度检测材料，该材料在加热过程中，在温度 T1 开始显色，在温度 T2 熔化而开始失色，在冷却过程中，冷却到温度 T1 或更低温度时，固化而保持无色；温度检测材料包括白兰地染料、脱色剂和显影剂；温度检测标签还包括具有在 T1 和 T2（包括 T1 和 T2）之间外观变化的部件，或熔点或玻璃化转变温度高于 T2 的高熔点材料。
• Conformation analysis device, analysis method, conformational notation device and notation method
  申请人：Izumi Hiroshi

  公开号：US11119033B2

  公开（公告）日：2021-09-14

  A conformation analysis device and analysis method with which discrimination can be achieved even if there is a subtle difference in a conformational structure, a given molecule can be processed in a unified manner, and large-scale computer processing can be performed, and a conformational notation device and notation method with which even in the case where a conformation cannot be uniquely determined if a rule in accordance with the IUPAC Nomenclature is followed, the conformation can be uniquely notated, a given molecule can be processed in a unified manner, and large-scale computer processing can be performed, are provided. In one embodiment of the invention, a processing section receives an input of a chemical structural formula of a compound to be analyzed, puts a predetermined code indicating a dihedral angle to each chemical binding site based on the received chemical structural formula, extracts an encoded conformational notation of interest with respect to a structure capable of uniquely determining a conformation with one conformational notation, and stores the extracted encoded conformational notation in a storage section. Then, the processing section creates a molecular model based on the extracted encoded conformational notation, performs geometry optimization and frequency calculation for the created molecular model, determines a geometry optimized structure and a physical property value of the geometry optimized structure, extracts the encoded conformational notation from the storage section, and performs a homology analysis based on the notation.

  一种构象分析装置和分析方法，利用这种装置和方法，即使构象结构存在细微差别，也可以进行鉴别，可以统一处理给定的分子，并可以进行大规模计算机处理、以及一种构象记谱装置和记谱方法，利用这种装置和方法，即使在遵循 IUPAC 命名法的规则也不能唯一确定构象的情况下，也能对构象进行唯一记谱，以统一的方式处理给定的分子，并能进行大规模计算机处理。在本发明的一个实施方案中，处理部分接收输入的待分析化合物的化学结构式，根据接收到的化学结构式将表示二面角的预定代码放入每个化学结合位点，提取相对于能够用一个构象记号唯一确定构象的结构的感兴趣的编码构象记号，并将提取的编码构象记号存储在存储部分。然后，处理部分根据提取的编码构象符号创建分子模型，对创建的分子模型进行几何优化和频率计算，确定几何优化结构和几何优化结构的物理属性值，从存储部分提取编码构象符号，并根据该符号进行同源性分析。

表征谱图