(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(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 | 99089-58-4

• 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
• 英文名称: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(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
• CAS: 99089-58-4
• 化学式: C₂₁H₂₈O₅*C₄₂H₇₀O₃₅
• 分子量: 1495.45
• InChiKey: MQWJAAGRTWGISG-JNABMVNFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.67
• 重原子数：
  103
• 可旋转键数：
  9
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  649
• 氢给体数：
  24
• 氢受体数：
  40

反应信息

• 作为产物：
  描述：

  泼尼松龙 、 β-环糊精 以 乙醇 为溶剂， 生成 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(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
  参考文献：
  名称：

  泼尼松龙/β-环糊精包合物的结构特征和三元相图解析

  摘要：

  泼尼松龙（PD）的水溶性较差，可以通过与β-环糊精（β-CD）形成包合物来改善。在此，采用饱和溶液法成功制备了摩尔比为1:2的PD/β-CD配合物，并首次确定了其单晶结构。通过量子化学方法研究了主体和客体分子之间的相互作用。采用静平衡法建立了PD/β-CD的热力学相图。进一步研究了温度和溶剂组成对PD/β-CD制备过程的影响。通过分子动力学模拟探讨PD/β-CD的形成机制，从而验证相域。此外，氢键促进PD分子包含在CD二聚体中。范德华力在 PD/β-CD 的形成中起着至关重要的作用。该研究有助于我们更好地了解包合物的结构特征和形成机制，并为药物包合物的工业化生产提供有价值的见解。

  DOI：

  10.1021/acs.cgd.3c00407

文献信息

• [EN] USE OF ESTROGEN DERIVATIVES FOR THE MANUFACTURE OF PHARMACEUTICAL PRODUCTS USEFUL FOR THE PROPHYLAXIS AND/OR TREATMENT OF PSYCHIATRIC DISEASES<br/>[FR] UTILISATION DE DÉRIVÉS DES OESTROGÈNES POUR LA FABRICATION DE PRODUITS PHARMACEUTIQUES UTILES POUR LA PROPHYLAXIE ET/OU LE TRAITEMENT DE MALADIES PSYCHIATRIQUES
  申请人：AVIDIN KUTATO FEJLESZTO ES KERESKEDELMI KORLATOLT FELELOSSEGU TARSASAG

  公开号：WO2013098570A1

  公开（公告）日：2013-07-04

  The object of the invention is the use of the derivatives of 17-alpha-estradiol of formula (I) where R means • ethyl, higher alkyl, cycloalkyl, aryl and heterocycle as well as hydroxyl, alkyl groups containing amino and carboxy groups; or • CO-O-R', where R' means alkyl, cycloalkyl, aryl and heterocycle; or • CO-(R")-0-Q, where R" means alkyl, Q means alkyl, cycloalkyl, aryl and heterocycle, for the treatment and/or prevention of psychiatric diseases. According to the invention 17-alpha-estradiol derivatives can be used primarily as an antidepressant, more preferably fast- acting antidepressant. According to the invention derivatives of 17-alpha-estradiol of formula (I) can be used to treat and/or prevent post-partum depression, peri-menopausal depression, anxiety, schizophrenia, memory disturbance associated with depression, bipolar depression, Alzheimer-disease or post-traumatic stress disease.

  本发明的对象是使用17-α-雌二醇衍生物的公式（I）的衍生物，其中R表示•乙基，高级烷基，环烷基，芳基和杂环族，以及含有氨基和羧基的烷基基团；或•CO-O-R'，其中R'表示烷基，环烷基，芳基和杂环族；或•CO-(R")-0-Q，其中R"表示烷基，Q表示烷基，环烷基，芳基和杂环族，用于治疗和/或预防精神疾病。根据本发明，17-α-雌二醇衍生物主要可用作抗抑郁剂，更好地作为快速作用的抗抑郁剂。根据本发明，公式（I）的17-α-雌二醇衍生物可用于治疗和/或预防产后抑郁症，围绝经期抑郁症，焦虑症，精神分裂症，与抑郁症相关的记忆障碍，双相抑郁症，阿尔茨海默病或创伤后应激症。
• 6-Triazolyl-6-deoxy-β-cyclodextrin derivatives: synthesis, cellular toxicity, and phase-solubility study
  作者：Hoa Thi Le、Hyun Mi Jeon、Choon Woo Lim、Tae Woo Kim

  DOI：10.1016/j.carres.2014.03.020

  日期：2014.6

  Heptakis6-(4-hydroxymethyl-1H-[1,2,3] triazol-1-yl)-6-deoxy}-beta-cyclodextrin (HTbCD) and heptakis6(4-sulfonylmethyl-1H-[1,2,3] triazol-1-yl)-6-deoxy}-beta-cyclodextrin (STbCD) were prepared using copper(I)-catalyzed azide-alkyne cycloaddition between 6-azido-6-deoxy-beta-CD and one of two alkynes, propargyl alcohol, and sodium propargyl sulfonate, respectively. The structures of HTbCD and STbCD were characterized by NMR techniques. NMR interpretations and computer modeling suggested that the limited freedom of rotation of the triazole moieties keeps HTbCD and STbCD rigid and compact. Water solubility tests of HTbCD and STbCD showed that the minimum water solubility of HTbCD and STbCD is at least 20 times higher than that of beta-CD. MTT assay showed that HTbCD and STbCD did not influence the cell viability under 1 mM. A phase-solubility study of prednisolone with the CD derivatives showed increased solubility of prednisolone in the presence of increasing concentrations of HTbCD and STbCD. (C) 2014 Elsevier Ltd. All rights reserved.