1,1′,1′′-(1,4,7-triazonane-1,4,7-triyl)tris(propan-2-ol) | 220811-82-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,1′,1′′-(1,4,7-triazonane-1,4,7-triyl)tris(propan-2-ol)
• 英文别名: N,N',N''-tris(2-hydroxypropyl)-1,4,7-triazacyclononane；N,N',N"-Tris(2-hydroxypropyl)-1,4,7-triazacyclononane；1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
• CAS: 220811-82-5
• 化学式: C₁₅H₃₃N₃O₃
• 分子量: 303.445
• InChiKey: KZLMKKPAAQYKFX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  70.4
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  nickel(II) triflate 、 1,1′,1′′-(1,4,7-triazonane-1,4,7-triyl)tris(propan-2-ol) 以 乙醇 为溶剂， 以80%的产率得到
  参考文献：
  名称：

  镍（II）配合物作为顺磁性位移和paraCEST剂

  摘要：

  研究了五个Ni II大环配合物作为水质子转移剂和paraCEST剂（paraCEST =顺磁性化学交换饱和转移），用于MRI应用。五个大环具有酰胺和/或醇侧基，具有四氮杂或三氮杂大环，包括1,1'，1''-（1,4,7-三氮杂烷-1,4,7-三基）三（丙烷-2- ol）（L1），1,1′，1′′，1′′′-（1,4,7,10-四氮杂环十二烷-1,4,7,10-tetra）四（丙烷-2-醇）（L2），1,1'，1''，1'''-（1,4,8,11-四氮杂环十四烷-1,4,8,11-四基）四（丙烷-2-醇）（L3）， 2,2'，2''-（1,4,7-三唑烷-1,4,7-三基）三乙酰胺（L4）或2,2'-（7-苄基-1,4,7-三唑烷- 1,4-二基）二乙酰胺（L5）。溶液磁矩与顺磁性Ni II络合物一致。通过pH电位滴定法表征复合物，以确定结合的酰胺或醇类或水配体的p K a值。可变温度17 O

  DOI：

  10.1002/ejic.201800021

文献信息

• Complexes of cyclic polyaza chelators with cations of alkaline earth metals for enhanced biological activity
  申请人：Winchell S. Harry

  公开号：US20050112066A1

  公开（公告）日：2005-05-26

  Cyclic polyaza chelators that possess high affinity and specificity for first transition series metal cations exhibit an unanticipated improvement in biological activity when administered as complexes with cations of the alkaline earth metals, Ca(II) and Mg(II), most notably Ca(II). By virtue of this improvement, these complexes are particularly effective in the treatment of pathological conditions, including ischemia and ischemia-reperfusion injury.

  具有高亲和力和特异性的环状多氮螯合剂，当与碱土金属阳离子的络合物一起给药时，表现出生物活性的意外改善，其中以Ca(II)和Mg(II)的络合物最为显著，尤其是Ca(II)。由于这种改善，这些络合物在治疗病理条件，包括缺血和缺血再灌注损伤方面特别有效。
• Compounds with chelation affinity and selectivity for first transition series elements and their use in cosmetics and personal care products, inhibition of metalloenzymes, and inhibition of reperfusion injury
  申请人：——

  公开号：US20010041170A1

  公开（公告）日：2001-11-15

  This invention involves the use of a class of compounds with chelation affinity and selectivity for first transition series elements. Application or administration of the free or conjugated compound, or physiological salts of the free or conjugated compound, results in decrease of the bioavailability and/or chemical action of first transition series elements. These characteristics make such compounds useful in cosmetics and personal care products to decrease odor arising from microbial growth on body surfaces and in body cavities, decrease microbial growth on teeth, plaque, and gums that cause tooth decay and gum disease, inhibition of oxidative damage to the skin, inhibition of enzymatic action of metalloenzymes dependent on first transition series elements, and inhibition of reperfusion injury.

  这项发明涉及使用一类对第一过渡系列元素具有螯合亲和力和选择性的化合物。应用或给予自由或结合化合物，或自由或结合化合物的生理盐，可导致第一过渡系列元素的生物利用度和/或化学作用降低。这些特性使得这些化合物在化妆品和个人护理产品中非常有用，可减少身体表面和身体腔内微生物生长引起的气味，减少导致牙齿蛀牙和牙龈疾病的牙菌斑和牙龈微生物生长，抑制皮肤氧化损伤，抑制依赖于第一过渡系列元素的金属酶的酶促作用，以及抑制再灌注损伤。
• Sulfide oxidation with H2O2 catalyzed by manganese complex of N,N′,N″-tris(2-hydroxypropyl)-1,4,7-triazacyclononane
  作者：Xi-mei Feng、Zhen Wang、Ning-sheng Bian、Zhi-lin Wang

  DOI：10.1016/j.ica.2007.05.055

  日期：2007.12

  catalyzing sulfide oxidation. In the presence of this complex, ethyl phenyl sulfide, butyl sulfide and phenyl sulfide are completely oxidized to the corresponding sulfoxides and sulfones with H 2 O 2 as the oxidant. 2-Chloroethyl phenyl sulfide oxidation yield 2-chloroethyl phenyl sulfone and phenyl vinyl sulfone. In ethyl phenyl sulfide oxidation, effects of complex and H 2 O 2 concentration and temperature

  摘要测试了[MnL]（ClO 4）2（L = N，N'，N''-三（2-羟丙基）-1,4,7-三氮杂环壬烷）催化硫化物的氧化。在该络合物的存在下，以H 2 O 2为氧化剂，将乙基苯硫醚，丁基硫醚和苯硫醚完全氧化为相应的亚砜和砜。2-氯乙基苯硫醚氧化生成2-氯乙基苯砜和苯基乙烯基砜。在乙基苯硫醚的氧化中，讨论了配合物和H 2 O 2的浓度和温度对反应速率的影响。通过控制反应条件，可以选择性地生产乙基苯基亚砜和乙基苯基砜。催化剂溶液的UV-Vis和电子顺磁共振（EPR）研究表明，加入H 2 O 2后，络合物的金属中心从Mn（II）转变为Mn（IV）。在25℃下，乙基苯硫醚氧化的速率常数为4.38×10 -3 min -1。
• Method for inhibiting bacterial or fungal growth using a polyamine derivative as complexing agent
  申请人：Chelator LLC

  公开号：EP1382332A1

  公开（公告）日：2004-01-21

  The present invention refers to a method for inhibiting bacterial or fungal growth on a surface, including a human body surface, or in a solution comprising administering to said surface or solution a complexing agent having the formula wherein said radicals and integers are defined as in the description.

  本发明涉及一种抑制细菌或真菌在表面上（包括人体表面）或溶液中生长的方法，该方法包括在所述表面或溶液中施用一种具有以下式子的络合剂 其中，所述基团和整数的定义与描述相同。
• Compounds with chelation affinity and selectivity for first transition series elements and their use
  申请人：Chelator LLC

  公开号：EP2011501A1

  公开（公告）日：2009-01-07

  This invention involves the use of a class of compounds with chelation affinity and selectivity for first transition series elements. Application or administration of the free or conjugated compound, or physiological salts of the free or conjugated compound, results in decrease of the bioavailability and/or chemical action of first transition series elements. These characteristics make such compounds useful in cosmetics and personal care products to decrease odor arising from microbial growth on body surfaces and in body cavities, decrease microbial growth on teeth, plaque, and gums that cause tooth decay and gum disease, inhibition of oxidative damage to the skin, inhibition of enzymatic action of metalloenzymes dependent on first transition series elements, and inhibition of reperfusion injury.

  本发明涉及一类对第一过渡系元素具有螯合亲和力和选择性的化合物的使用。应用或施用游离或共轭化合物，或游离或共轭化合物的生理盐，可降低第一过渡系列元素的生物利用率和/或化学作用。这些特性使得此类化合物可用于化妆品和个人护理产品，以减少体表和体腔中微生物生长产生的异味，减少牙齿、牙菌斑和牙龈上导致蛀牙和牙龈疾病的微生物生长，抑制皮肤的氧化损伤，抑制依赖于第一过渡系列元素的金属酶的酶作用，以及抑制再灌注损伤。