heptakis(2,3-di-O-methyl-6-amino-6-deoxy)-β-cyclodextrin | 129867-46-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: heptakis(2,3-di-O-methyl-6-amino-6-deoxy)-β-cyclodextrin
• 英文别名: heptakis(6-amino-6-deoxy-2,3-di-O-methyl)-β-cyclodextrin；per(6-amino-6-deoxy-2,3-di-O-methyl)-β-cyclodextrin；heptakis-(6-amino-2,3-di-O-methyl-6-deoxy)cyclodextrin；per(6-amino-2,3-di-O-methyl)-β-cyclodextrin；6A,6B,6C,6D,6E,6F,6G-Heptaamino-6A,6B,6C,6D,6E,6F,6G-heptadeoxy-2A,2B,2C,2D,2E,2F,2G,3A,3B,3C,3D,3E,3F,3G-tetradeca-O-methyl-|A-cyclodextrin；[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-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]nonatetracontan-5-yl]methanamine
• CAS: 129867-46-5
• 化学式: C₅₆H₁₀₅N₇O₂₈
• 分子量: 1324.48
• InChiKey: QNJMWDRYETXWEO-YKIOMNDOSA-N

物化性质

• 沸点：
  1121.2±65.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -9.3
• 重原子数：
  91
• 可旋转键数：
  21
• 环数：
  21.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  441
• 氢给体数：
  7
• 氢受体数：
  35

反应信息

• 作为反应物：
  描述：

  草酰乙酸 、 heptakis(2,3-di-O-methyl-6-amino-6-deoxy)-β-cyclodextrin 生成
  参考文献：
  名称：

  Tagaki, Waichiro; Ohara, Yasujiro; Kimura, Yoshikazu, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1993, vol. 32, # 1, p. 61 - 63

  摘要：

  DOI：
• 作为产物：
  描述：

  heptakis-(2,3-di-O-methyl-6-deoxy-6-azido)-cyclomaltoheptaose 在 indium 、 氯化铵 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以96%的产率得到heptakis(2,3-di-O-methyl-6-amino-6-deoxy)-β-cyclodextrin
  参考文献：
  名称：

  Reddy, L. Rajender; Reddy, M. Arjun; Bhanumathi, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2002, vol. 41, # 3, p. 645 - 646

  摘要：

  DOI：
• 作为试剂：
  描述：

  3-吡啶甲醛 、 piruvate 在 heptakis(2,3-di-O-methyl-6-amino-6-deoxy)-β-cyclodextrin 作用下， 生成 (E)-2-Oxo-4-pyridin-3-yl-but-3-enoic acid anion
  参考文献：
  名称：

  Tagaki, Waichiro; Ohara, Yasujiro; Kimura, Yoshikazu, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1993, vol. 32, # 1, p. 61 - 63

  摘要：

  DOI：

文献信息

• Novel polycarboxylated EDTA-type cyclodextrins as ligands for lanthanide binding: study of their luminescence, relaxivity properties of Gd(iii) complexes, and PM3 theoretical calculations
  作者：Davide Maffeo、Maria Lampropoulou、Michael Fardis、Yannis G. Lazarou、Irene M. Mavridis、Despoina A. I. Mavridou、Elena Urso、Harris Pratsinis、Dimitris Kletsas、Konstantina Yannakopoulou

  DOI：10.1039/b924980j

  日期：——

  calculations, performed by the PM3 method and assessed by DFT calculations on model ligands, indicated efficient multi-metal complexation, in agreement with the experiment. The structures showed coordination of the metal ions in the outer primary side of the CDs via 4 carboxylate O atoms, 2 N atoms and a glucopyranose O atom per metal ion. Coordination of water molecules was also predicted, in accordance with

  新型EDTA型环糊精（CD）衍生物AEDTA，BEDTA和GEDTA分别具有6、7和8双（羧甲基）氨基 （亚氨基二乙酸）组，并分别与 （（III）， b（III） 和 d（III）对离子进行了研究。发光滴定法和质谱表明形成了多金属络合物（AEDTA为2至3，BEDTA主要为3，GEDTA正好为4个金属离子），而发光寿命测量表明存在可交换的水分子。通过PM3方法进行的半经验量子力学计算，并通过对模型配体的DFT计算进行评估，表明与实验相符的有效多金属络合。该结构显示CD外部初级侧中的金属离子通过4发生配位羧酸盐 Ø 原子2 ñ 原子和一个 吡喃葡萄糖每个金属离子为O原子。的协调水根据实验结果，还预测了分子。计算的键长和角度与镧系元素络合物的文献实验值一致。计算的能量表明，复杂的稳定性降低顺序为GEDTA > BEDTA > AEDTA。AEDTA，BEDTA或GEDTA的Gd（III）配合物的1
• Synthesis and electrochemical study of nitrophenyl derivatives ofβ-cyclodextrin
  作者：Tomasz Gubica、Jadwiga Stroka、Andrzej Temeriusz

  DOI：10.1002/poc.1149

  日期：2007.6

  Moreover, the electroreduction of nitro groups in these nitrophenyl derivatives was dependent on pH, the type of the studied compound, and slightly on the solvent composition. All the reactants were strongly adsorbed on mercury electrode. In the case of R3(PhNO2)7, its seven nitro groups were reduced practically at the same potential, and no radical anion formation was observed. Copyright © 2007 John

  一系列硝基苯基β-环糊精衍生物：单[6-脱氧-6-（4-硝基苯甲酰胺基）]-过-O-甲基-β-环糊精（R 1 Ph NO 2），单[6-脱氧-6-（ 3-硝基苯甲酰氨基）] -每-O-甲基β环糊精（R 2博士NO 2）和heptakis [6-脱氧-6-（4-硝基苯甲酰氨基）-2,3-二- O-甲基] - β -环糊精[R 3（Ph NO 2）7合成。检查所得物质的纯度和组成。利用循环伏安法和计时库仑法研究了新合成化合物在汞电极上硝基的电还原作用。发现在相同的实验条件下，所研究化合物的NO 2基团的还原过程的参数与硝基苯的还原不具有可比性。而且，这些硝基苯基衍生物中的硝基的电还原取决于pH，所研究化合物的类型，并稍微取决于溶剂组成。所有反应物均强烈吸附在汞电极上。在R 3（Ph NO 2）7的情况下，其七个硝基基团在相同电势下实际上被还原，并且未观察到自由基阴离子的形成。版权所有©2007
• Synthesis of per-6-guanidinylated cyclodextrins
  作者：Tomáš Kraus、Miloš Buděšínský、Jiří Závada

  DOI：10.1016/j.tetlet.2005.11.124

  日期：2006.1

  Reaction of per(6-amino-6-deoxy-2,3-di-O-methyl)-alpha-, beta- and gamma-cyclodextrins with N,N'-bis(tert-butoxycarbonyl)-N"-triflylguanidine and triethylamine in tetrahydrofuran gave per[6-N,N'-bis(tert-butoxycarbonyl)guanidino-6-deoxy-2,.3-di-O-methyl]-alpha-, beta- and gamma-cyclodextrins, respectively. Subsequent cleavage of the protective groups with trifluoroacetic acid in dichloromethane afforded per(6-deoxy-6-guanidino-2,3-di-O-methyl)-alpha-, beta- and gamma-cyclodextrins in very good overall yields. (c) 2005 Elsevier Ltd. All rights reserved.
• Tagaki, Waichiro; Ohara, Yasujiro; Kimura, Yoshikazu, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1993, vol. 32, # 1, p. 61 - 63
  作者：Tagaki, Waichiro、Ohara, Yasujiro、Kimura, Yoshikazu、Ogino, Kenji

  DOI：——

  日期：——
• Reddy, L. Rajender; Reddy, M. Arjun; Bhanumathi, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2002, vol. 41, # 3, p. 645 - 646
  作者：Reddy, L. Rajender、Reddy, M. Arjun、Bhanumathi、Rama Rao

  DOI：——

  日期：——