β-cyclodextrin-1-propanol complex | 85428-92-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: β-cyclodextrin-1-propanol complex
• 英文别名: β-cyclodextrin * 1-propanol；(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;propan-1-ol
• CAS: 85428-92-8
• 化学式: C₃H₈O*C₄₂H₇₀O₃₅
• 分子量: 1195.09
• InChiKey: AKHDMODXZNZZJH-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14.84
• 重原子数：
  81
• 可旋转键数：
  8
• 环数：
  21.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  574
• 氢给体数：
  22
• 氢受体数：
  36

反应信息

• 作为产物：
  描述：

  丙醇 、 β-环糊精 以 水 为溶剂， 生成 β-cyclodextrin-1-propanol complex
  参考文献：
  名称：

  A Thermodynamic Study of the Reactions of Cyclodextrins with Primary and Secondary Aliphatic Alcohols, with D- and L-Phenylalanine, and with L-Phenylalanine Amide

  摘要：

  Equilibrium constants and standard molar enthalpies of reaction have been determined by titration calorimetry for the reactions of 1-propanol, 2-propanol, 1-butanol, (R)-(+)-2-butanol, (S)-((-))-2-butanol, (+/-)-butanol, (R)-(+)-2-pentanol, (S)-((-))-2-pentanol, (R)-(+)-2-hexanol, (S)-((-))-2-hexanol, (R)-(+)-2-heptanol, (S)-((-))-2-heptanol, D-phenylalanine, L-phenylalanine, and L-phenylalanineamide with alpha-cyclodextrin and beta-cyclodextrin. The standard molar Gibbs energies, standard molar enthalpies, and standard molar entropies for these reactions correlate well with respect to the number of carbon atoms in the chemical formula of the alcohol and form a series of distinct curves for the different types of alcohols. The results are also discussed in relation to hydrophobic, steric, and charge effects and the exchange reaction for a ligand from alpha-cyclodextrin to beta-cyclodextrin. With the exception of the results for the standard molar enthalpies of reaction of the 2-butanols with alpha-cyclodextrin, the results obtained in this study show that, within the indicated uncertainties, there are no differences in any of the thermodynamic quantities for the reactions of these ligands with either alpha- or beta-cyclodextrin due to the change in the location of a hydrogen atom on an optically active carbon atom.

  DOI：

  10.1021/j100091a051

文献信息

• COMPLEX OF ORGANIC MEDICINES AND BETA-CYCLODEXTRIN DERIVATIVES AND ITS PREPARING PROCESS
  申请人：Liu, Yunqing

  公开号：EP1514877A1

  公开（公告）日：2005-03-16

  The present invention relates to a process of preparing a water-soluble complex of water-insoluble or sparingly-soluble organic medicines and beta-cyclodextrin derivatives: a. dissolving successively or simultaneously the organic medicines and the beta-cyclodextrin derivatives in organic solvent(s) at certain mole ratio or mass ratio in the presence of suitable amount of water; b. removing the organic solvent from the solution of the step a to obtain aqueous solution of the organic medicine and beta-cyclodextrin derivative; and c. removing water from the aqueous solution to obtain the complex of the organic medicine and beta-cyclodextrin derivative. The invention also provides a sterile water-soluble complex of water-insoluble or sparingly-soluble organic medicines and beta-cyclodextrin derivatives. A fully-water-soluble complex can be prepared from any water-insoluble or sparingly-soluble organic medicines or other organic compounds according to the present invention. Thus, appreciably convenient means are provided for industrial uses of such organic medicine preparations and of other organic compounds.

  本发明涉及一种制备不溶于水或难溶于水的有机药物和 β-环糊精衍生物的水溶性复合物的工艺： a. 在适量水的存在下，以一定的摩尔比或质量比将有机药物和 β-环糊精衍生物先后或同时溶解在有机溶剂中； b. 从步骤 a 的溶液中除去有机溶剂，得到有机药物和 β-环糊精衍生物的水溶液；以及 c. 从水溶液中除去水，得到有机药物和 β-环糊精衍生物的复合物。从步骤 a 的溶液中除去有机溶剂，得到有机药物和 β-环糊精衍生物的水溶液；以及 c. 从水溶液中除去水，得到有机药物和 β-环糊精衍生物的复合物。本发明还提供了不溶于水或少溶于水的有机药物和 β-环糊精衍生物的无菌水溶性复合物。根据本发明，可以用任何不溶于水或难溶于水的有机药物或其他有机化合物制备全水溶性复合物。因此，本发明为此类有机药物制剂和其他有机化合物的工业用途提供了非常方便的方法。
• Complex of organic medicines and beta-cyclodextrin derivatives and its preparing process
  申请人：Liu Yunqing

  公开号：US20050215520A1

  公开（公告）日：2005-09-29

  The present invention relates to a process of preparing a water-soluble complex of water-insoluble or sparingly-soluble organic medicines and beta-cyclodextrin derivatives: a. dissolving successively or simultaneously the organic medicines and the beta-cyclodextrin derivatives in organic solvent(s) at certain mole ratio or mass ratio in the presence of suitable amount of water; b. removing the organic solvent from the solution of the step a to obtain aqueous solution of the organic medicine and beta-cyclodextrin derivative; and c. removing water from the aqueous solution to obtain the complex of the organic medicine and beta-cyclodextrin derivative. The invention also provides a sterile water-soluble complex of water-insoluble or sparingly-soluble organic medicines and beta-cyclodextrin derivatives. A fully-water-soluble complex can be prepared from any water-insoluble or sparingly-soluble organic medicines or other organic compounds according to the present invention. Thus, appreciably convenient means are provided for industrial uses of such organic medicine preparations and of other organic compounds.

  本发明涉及一种制备不溶于水或难溶于水的有机药物和 β-环糊精衍生物的水溶性复合物的工艺： a. 在适量水的存在下，以一定的摩尔比或质量比将有机药物和 β-环糊精衍生物先后或同时溶解在有机溶剂中； b. 从步骤 a 的溶液中除去有机溶剂，得到有机药物和 β-环糊精衍生物的水溶液；以及 c. 从水溶液中除去水，得到有机药物和 β-环糊精衍生物的复合物。从步骤 a 的溶液中除去有机溶剂，得到有机药物和 β-环糊精衍生物的水溶液；以及 c. 从水溶液中除去水，得到有机药物和 β-环糊精衍生物的复合物。本发明还提供了不溶于水或少溶于水的有机药物和 β-环糊精衍生物的无菌水溶性复合物。根据本发明，可以用任何不溶于水或难溶于水的有机药物或其他有机化合物制备全水溶性复合物。因此，本发明为此类有机药物制剂和其他有机化合物的工业用途提供了非常方便的方法。
• A Thermodynamic Study of the Reactions of Cyclodextrins with Primary and Secondary Aliphatic Alcohols, with D- and L-Phenylalanine, and with L-Phenylalanine Amide
  作者：Mikhail V. Rekharsky、Frederick P. Schwarz、Yadu B. Tewari、Robert N. Goldberg

  DOI：10.1021/j100091a051

  日期：1994.10

  Equilibrium constants and standard molar enthalpies of reaction have been determined by titration calorimetry for the reactions of 1-propanol, 2-propanol, 1-butanol, (R)-(+)-2-butanol, (S)-((-))-2-butanol, (+/-)-butanol, (R)-(+)-2-pentanol, (S)-((-))-2-pentanol, (R)-(+)-2-hexanol, (S)-((-))-2-hexanol, (R)-(+)-2-heptanol, (S)-((-))-2-heptanol, D-phenylalanine, L-phenylalanine, and L-phenylalanineamide with alpha-cyclodextrin and beta-cyclodextrin. The standard molar Gibbs energies, standard molar enthalpies, and standard molar entropies for these reactions correlate well with respect to the number of carbon atoms in the chemical formula of the alcohol and form a series of distinct curves for the different types of alcohols. The results are also discussed in relation to hydrophobic, steric, and charge effects and the exchange reaction for a ligand from alpha-cyclodextrin to beta-cyclodextrin. With the exception of the results for the standard molar enthalpies of reaction of the 2-butanols with alpha-cyclodextrin, the results obtained in this study show that, within the indicated uncertainties, there are no differences in any of the thermodynamic quantities for the reactions of these ligands with either alpha- or beta-cyclodextrin due to the change in the location of a hydrogen atom on an optically active carbon atom.