(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;1,3,7-trimethylpurine-2,6-dione | 539294-02-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (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;1,3,7-trimethylpurine-2,6-dione
• CAS: 539294-02-5
• 化学式: C₈H₁₀N₄O₂*C₄₂H₇₀O₃₅
• 分子量: 1329.19
• InChiKey: BLEDQFILOMFXFC-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -16.26
• 重原子数：
  91
• 可旋转键数：
  7
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  613
• 氢给体数：
  21
• 氢受体数：
  38

反应信息

• 作为产物：
  描述：

  咖啡因 、 β-环糊精 以 水 为溶剂， 反应 48.0h， 生成 (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;1,3,7-trimethylpurine-2,6-dione
  参考文献：
  名称：

  咖啡因与β-环糊精包合物的制备、表征和分子建模研究

  摘要：

  摘要 咖啡因（CA）主客体包合物与纳米疏水空腔β-环糊精（β-CD）的超分子相互作用形成是通过物理混合、捏合法和共沉淀法实现的。紫外-可见分光光度计、荧光分光光度计和时间分辨荧光分光光度计证实了CA与β-CD在溶液状态下形成包合物。包合物的化学计量比为1:1；正如光谱位移所证实的那样，咖啡因的咪唑环和嘧啶环被深深地包裹在 β-环糊精中。Benesi-Hildebrand 图用于计算室温下 CA 与 β-CD 的包合物的结合常数。计算包合物过程的吉布斯自由能变化，发现该过程是自发的。使用差示扫描量热法分析 CA 与 β-CD 的包合物的热稳定性。通过扫描电子显微镜图像分析证实了固体包合物的晶体结构改性。FT-IR 和 XRD 也证实了固相中 CA 与 β-CD 包合物的形成。分子对接研究证实，CA和β-CD之间包合物的形成与不同实验方法得到的结果有很好的相关性。通过扫描电子显微镜图像分析证实了固体包合物的晶体结构改性。FT-IR

  DOI：

  10.1016/j.molstruc.2015.07.018

文献信息

• Interactions of xanthine and its derivatives with cyclodextrins in aqueous solutions
  作者：I. V. Terekhova

  DOI：10.1007/s11172-010-0142-z

  日期：2010.3

  Using calorimetry, 1H NMR, UV spectroscopy, and solubility methods, the interactions of natural and hydroxypropylated 6h-, β-, and γ-cyclodextrins with xanthine and its methylated derivatives (theophylline, theobromine, and caffeine) were studied in aqueous solutions at 298.15 K. Cyclodextrins revealed low complexation ability toward xanthine and its methylated derivatives. Hydroxypropyl-γ-cyclodextrin

  使用量热法、1H NMR、UV 光谱和溶解度方法，在 298.15 的水溶液中研究了天然和羟丙基化 6h-、β-和 γ-环糊精与黄嘌呤及其甲基化衍生物（茶碱、可可碱和咖啡因）的相互作用K. 环糊精显示出对黄嘌呤及其甲基化衍生物的低复合能力。内腔最大的羟丙基-γ-环糊精是这类化合物最有效的增溶剂。计算的热力学参数根据环糊精和嘌呤生物碱对其在水性介质中分子间相互作用特征的结构影响进行了讨论。
• FOOD PRODUCTS ENRICHED WITH METHYLXANTHINES
  申请人：Berry Mark John

  公开号：US20110318474A1

  公开（公告）日：2011-12-29

  A food product enriched with one or more methylxanthines is provided. The food product comprises a total amount of from 100 to 3000 milligram of methylxanthines per unit amount of the food product, and further comprises a polymeric polyphenol compound that has a molecular weight equal to or above 500 gram per mole and which is complexed with the one or more methylxanthines, wherein the weight ratio of the polymeric polyphenol compound to the one or more methylxanthines is from 10:1 to 1:10 A method for the production of such food products is also provided.

  提供了一种富含一种或多种甲基黄嘌呤的食品产品。该食品产品每单位食品产品含有100至3000毫克甲基黄嘌呤的总量，并进一步包含与一种或多种甲基黄嘌呤形成复合物的聚合物多酚化合物，其中聚合物多酚化合物的分子量等于或高于500克/摩尔，聚合物多酚化合物与一种或多种甲基黄嘌呤的重量比为10:1至1:10。还提供了一种生产此类食品产品的方法。