ellagic acid dihydrate

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: ellagic acid dihydrate
• 英文别名: EADH；Ellagic acid hydrate；6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione;hydrate
• 化学式: C₁₄H₆O₈*2H₂O
• 分子量: 338.227
• InChiKey: UOZZJRXBNGVIKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.49
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  135
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  ellagic acid dihydrate 在 氧气 作用下， 以 四氢呋喃 为溶剂， 以0.79 g的产率得到7,8-dihydroxy-1,5-dioxo-1,5-dihydropyrano[4,3-c]chromene-3,10-dicarboxylic acid
  参考文献：
  名称：

  Lumnitzeralactone 具有挑战性的结构解析，这是一种来自红树林 Lumnitzera racemosa 的鞣花酸衍生物。

  摘要：

  先前未描述的天然产物 lumnitzeralactone (1) 代表鞣花酸的衍生物，是从印度尼西亚红树林物种 Lumnitzera racemosa Willd 的抗菌提取物中分离出来的。lumnitzeralactone (1) 的结构是一种缺质子且极具挑战性的稠合芳环系统，通过涉及高分辨率质谱 (HRMS)、一维 1H 和 13C 核磁共振光谱 (NMR) 的广泛光谱分析明确阐明了它的结构，以及2D NMR（包括 1,1-ADEQUATE 和 1,n-ADEQUATE）。结构的确定得到计算机辅助结构解析（应用 ACD-SE 的 CASE 系统）、密度泛函理论 (DFT) 计算和两步化学合成的支持。已经提出了涉及红树林相关真菌的可能生物合成途径。

  DOI：

  10.3390/md21040242

文献信息

• Croos-B Structure Binding Compounds
  申请人：Gebbink Martijn Frans Ben Gerard

  公开号：US20080267948A1

  公开（公告）日：2008-10-30

  The invention relates to the field of biochemistry, biophysical chemistry, molecular biology, structural biology and medicine. More in particular, the invention relates to cross-β structure conformation. Even more particular, the invention relates to compounds capable of binding to a compound with cross-β structure conformation, i.e. cross-β structure binding compounds and uses thereof.

  本发明涉及生物化学、生物物理化学、分子生物学、结构生物学和医学领域。更具体地说，本发明涉及交叉β结构构象。更具体地说，本发明涉及能够结合具有交叉β结构构象的化合物的化合物，即交叉β结构结合化合物及其用途。
• Method to enhance hatching percentage of Artemia diapauzing cysts
  申请人：Inve Technologies N.V.

  公开号：EP1767101A1

  公开（公告）日：2007-03-28

  A method to hatch Artemia nauplii starting from an amount of Artemia cysts, including diapauzing cysts, by incubating the cysts in a hatching medium under conditions allowing at least a portion of the cysts to hatch and to release free swimming nauplii within a predetermined incubation period, in which method the cysts are brought in contact with a compound comprising at least one -(OH)C=C(OH)- structure, to break diapause in at least a number of said diapauzing cysts in order to enable them to produce free swimming nauplii within said predetermined incubation period thereby increasing the hatching percentage of the incubated cysts from X % of the total number of full cysts when the cysts are not brought in contact with said compound, to a hatching percentage higher than X % when they are brought in contact with said compound. An advantage of bringing compounds comprising at least one -(OH)C=C(OH)- structure, in contact with diapauzing cysts is that the range of optimal concentrations of said compound is very broad, so that lethal effects on Artemia will not often occur, even when double or triple amounts of the optimal concentration is applied.

  一种孵化蒿甲虫稚虫的方法，从一定量的蒿甲虫包囊（包括畸形包囊）开始，在孵化培养基中孵化包囊，孵化条件是允许至少一部分包囊在预定的孵化期内孵化并释放出自由游动的稚虫，在该方法中，使包囊与包含至少一个-(OH)C=C(OH)-结构的化合物接触、打破至少一些所述减数分裂包囊的休眠状态，以使它们在所述预定孵化期内产生自由游动的稚虫，从而提高孵化包囊的孵化率，从不曾与所述化合物接触时占完整包囊总数的 X%，提高到与所述化合物接触时孵化率高于 X%。将包含至少一个-(OH)C=C(OH)-结构的化合物与二包囊接触的一个优点是，所述化合物的最佳浓度范围非常宽，因此，即使使用两倍或三倍的最佳浓度，也不会经常出现对蒿类动物的致命影响。
• Cross-ß structure binding compounds
  申请人：Crossbeta Biosciences B.V.

  公开号：EP2386861A2

  公开（公告）日：2011-11-16

  The invention relates to the field of biochemistry, biophysical chemistry, molecular biology, structural biology and medicine. More in particular, the invention relates to cross-β structure conformation. Even more particular, the invention relates to compounds capable of binding to a compound with cross-β structure conformation, i.e. cross-β structure binding compounds and uses thereof.

  本发明涉及生物化学、生物物理化学、分子生物学、结构生物学和医学领域。更具体地说，本发明涉及交叉β结构构象。更具体地说，本发明涉及能够与具有交叉β结构构象的化合物结合的化合物，即交叉β结构结合化合物及其用途。
• Structure−Stability Relationships in Cocrystal Hydrates: Does the Promiscuity of Water Make Crystalline Hydrates the Nemesis of Crystal Engineering?
  作者：Heather D. Clarke、Kapildev K. Arora、Heather Bass、Padmini Kavuru、Tien Teng Ong、Twarita Pujari、Lukasz Wojtas、Michael J. Zaworotko

  DOI：10.1021/cg901345u

  日期：2010.5.5

  This contribution addresses the role of water molecules in crystal engineering by studying the crystal structures and thermal stabilities of 11 new cocrystal hydrates, all of which were characterized by single crystal X-ray crystallography, powder X-ray diffraction (PXRD), infrared spectroscopy (IR), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). The cocrystal hydrates can be grouped into four categories based upon thermal stability: (1) water is lost at < 100 degrees C; (2) water is lost between 100 and 120 degrees C; (3) water is lost at > 120 degrees C; (4) dehydration occurs concurrently with the melt of the cocrystal. In order to address if there is any correlation between structure and stability, the following factors were considered: type of hydrate (tunnel hydrate or isolated hydrate); number of hydrogen bond donors and acceptors; hydrogen bond distances; packing efficiency. Category 1 hydrates exhibit water molecules in tunnels. However, no structure/stability correlations exist in any of the other categories of hydrate. To complement the cocrystal hydrates reported herein, a Cambridge Structural Database (CSD) analysis was conducted in order to address the supramolecular heterosynthons that water molecules exhibit with two of the most relevant functional groups in the context of active pharmaceutical ingredients, carboxylic acids, and alcohols. The CSD analysis suggests that, unlike cocrystals, there is great diversity in the supramolecular heterosynthons exhibited by water molecules when they form hydrogen bonds with carboxylic acids or alcohols. It can therefore be concluded that the promiscuity of water molecules in terms of their supramolecular synthons and their unpredictable thermal stability makes them a special challenge in the context of crystal engineering.
• COMPOSITION FOR PREVENTION OR ALLEVIATION OF PIGMENTATION
  申请人：Otsuka Pharmaceutical Co., Ltd.

  公开号：EP1806120B1

  公开（公告）日：2013-05-22