18-methyl-3,5,8-trioxa-15,18,21-triazacyclo-[21.3.1.1]octacosa-1(27),9(28),10,12,14,21,23,25-ictaene-27,28-diol | 252377-96-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 18-methyl-3,5,8-trioxa-15,18,21-triazacyclo-[21.3.1.1]octacosa-1(27),9(28),10,12,14,21,23,25-ictaene-27,28-diol
• CAS: 252377-96-1
• 化学式: C₂₃H₂₉N₃O₅
• 分子量: 427.5
• InChiKey: UMHMWMNBUANRHF-MUPYBJATSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.36
• 重原子数：
  31.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  96.11
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  holmium(III) chloride hexahydrate 、 18-methyl-3,5,8-trioxa-15,18,21-triazacyclo-[21.3.1.1]octacosa-1(27),9(28),10,12,14,21,23,25-ictaene-27,28-diol 以 甲醇 、 氯仿 为溶剂， 以71%的产率得到
  参考文献：
  名称：

  [1 + 1]不对称间隔大环内的分子运动：位置单核和异双核镧系元素（III）异构体及相关同核复合物的形成

  摘要：

  摘要通过缩合反应制备了单核大环镧系元素（Ln（H2L）（H2O）4] Cl3（Ln = Y，La，Ce，Cu，Tb，Yb，Lu; H2L = H2LA，H2LB，H2LC） 3,3'-（3,6-二氧杂辛烷-1,8-二基二氧基）双（2-羟基苯甲醛）或3,3'-（3-氧杂戊烷-1,5-二基二氧基）双（2-羟基苯甲醛），其中1， LnCl3·nH2O作为模板剂存在时，可以使用5-二氨基-3-氮杂甲基戊烷或1,7-二氨基-3-氮杂甲基庚烷。不对称的[1 + 1]配体H2LA，H2LB和H2LC包含一个较小或较大的N3O2 Schiff碱基和一个像O2O4或O2O3的冠醚。在固态和甲醇或二甲基亚砜溶液中，研究了镧系元素离子优先存在于席夫碱或冠醚样腔室中的情况。发现在固态或甲醇中，镧系元素（III）离子配位到O2On位，而在二甲亚砜中则发生脱金属和部分金属离子从O2On迁移到N3O2腔中。在O2On位点上具有Ln3

  DOI：

  10.1016/j.ica.2005.09.052

文献信息

• Selectivity of Asymmetric Macrocyclic Compartmental Lanthanide( <scp>III</scp> ) Complexes towards Alkali and Alkaline‐Earth Metal Ions
  作者：Alessandro Barge、Mauro Botta、Umberto Casellato、Sergio Tamburini、P. Alessandro Vigato

  DOI：10.1002/ejic.200400812

  日期：2005.4

  bipyramidal environment and bonded, in the axial positions, to two chloride ions. The calcium ion is seven-coordinate within the O 3 O 2 site and is bonded to the ethyl alcohol oxygen and to one water molecule. The significant contact between the calcium ion and the chloride ions increases the coordination number of the metal ion to eight in a square antiprismatic environment. The selectivity of the etheric

  不对称大环隔室配体 H 2 L，源自 3,3'-(3-oxapentane-1,5-diyldioxy)bis(2-hydroxybenzaldehyde) 与 1,5-diamine-3- 的 [1+1] 缩合氮杂甲基戊烷，形成复合物 [LnNa(L)(Cl) 2 -(CH 3 OH)] (Ln = La-Nd, Sm-Lu)，其中镧系元素 (III) 离子位于 N 3 O 2 席夫碱配位位点钠离子位于O 3 O 2 冠状腔内。制备了新的异双核配合物 [LnCa(L)(Cl) 2 (CH3OH)(H2O)]Cl (Ln = Tb, Dy, Tm, Yb) 并通过单晶 X 射线衍射、IR、1 H 和1 3 C NMR 光谱及其均匀性和化学计量（Ln:Ca:Cl = 1:1:3 摩尔比）通过 SEM-EDS 分析确定。[YbCa(L)(Cl2)(EtOH)-(H 2 O)].Cl.2H 2 O
• Asymmetric compartmental macrocyclic ligands and related mononuclear and hetero-dinuclear complexes with d- and/or f-metal ions
  作者：N Brianese、U Casellato、S Tamburini、P Tomasin、P.A Vigato

  DOI：10.1016/s0020-1693(99)00235-2

  日期：1999.10

  [1 + 1] Asymmetric compartmental macrocycles H2L (H2LA-H2LG), containing one N2O2, N3O2 or N2O2O2 Schiff base and one adjacent O2O3, O2O4 or O2O5 'crown like' coordination chamber, have been prepared by self-condensation or by reaction of the appropriate diformyl (H2LI-H2LIII) and amine precursors in the presence of barium(II) salts, followed by a demetallation reaction of the resulting complexes, Ba(H2L)(ClO4)(2), with guanidinium sulphate. They have been characterised by IR, NMR and mass spectrometry. The single crystal X-ray structural determination of H2LC confirms their [1 + 1] cyclic nature. The mononuclear complexes Ln(H2L)(X)(3). nS (Ln = La-Lu; X = Cl-, NO3-) and Ni(L). nS have been prepared by reaction of the preformed ligands with the appropriate metal salt, by template procedure or by condensation of the acyclic complexes with the diformyl derivatives Ln(H2L')(X)(3) or Ni(L') with the appropriate amine. They have been characterised by IR, NMR, magnetic susceptibility and mass spectrometry. In these mononuclear complexes the 4f and transition metal ion invariantly occupy respectively, the crown-like and the Schiff base chamber. In [La(H2LC)(H2O)(4)]Cl-3 the single crystal X-ray structure reveals that a bicapped square antiprismatic decacoordination about the central metal ion is reached by the coordination of the oxygen atoms of the crown-ether chamber and by the oxygen atoms of four water molecules. A Schiff base occupancy has been obtained by the lanthanum ion only when Ba(H2L)(ClO4)(2) was used instead of the free ligand H2L: the barium ion remains in the crown-ether chamber and obliges the incoming lanthanum ion to fill the Schiff base site. By this procedure the hetero-dinuclear complex, LaBa(L-D)(ClO4)(2)(OH). 3H(2)O, has been obtained. La(H2LC)(Cl)(3), by reaction with the appropriate metal salt, gives rise to the hetero-dinuclear species MLa(L-C)(Cl)(2)(OH). nH(2)O (M = Cu, n = 1; M = Ni, n = 2). LaNa(L-D)(X)(2).(X = Cl, NO3) and LaNa(L-F)(NO3)(2) have been synthesised by template procedure or by reaction of H2LD or H2LF with the appropriate lanthanum(III) salt and sodium hydroxide. (C) 1999 Elsevier Science S.A. All rights reserved.
• Uranyl(VI) complexes with [1+1] asymmetric compartmental ligands containing a Schiff base and a crown ether-like chamber
  作者：U Casellato、S Tamburini、P Tomasin、P.A Vigato

  DOI：10.1016/s0020-1693(02)01254-9

  日期：2002.12

  The [1 + 1] asymmetric compartmental ligands H2LA and H2LB, containing a N3O2 Schiff base coordination chamber and an adjacent O2On (n = 3, 4) crown-like coordination chamber, have been prepared by reaction of equimolar amount of 3,3'-(3-oxapentane-1,5-diyldioxy)bis(2-hydroxybenzaldehyde (H2L1) or 3,3'-(3,6-dioxaoctane-1,8-diyldioxy)bis(2-hydroxybenzaldehyde) (H2L11) and 1,5-diamino-3-azamethylpentane. These macrocycles react with UO22+ to form the mononuclear complexes [UO2(L-A)] and [UO2(L-B)]; the same complexes have been obtained by condensation of the above formyl- and amine-precursors in the presence of UO22+ as templating agent. The uranyl(VI) ion invariantly prefers the N3O2 site as evidenced by IR and NMR spectroscopy and confirmed by an X-ray diffractometric investigation for the complex [UO2(L-A)]. [UO2(L-A)] crystallizes in the monoclinic space group P2(1)/c with four formula units in a cell of dimensions a = 10.412(2), b = 12.973(3), c = 19.743(4) Angstrom and beta = 100.22(3)degrees. The structure was solved by standard methods and refined by full-matrix least-squares to the conventional R index of 6.9%. The uranyl(VI) atom presents a classic pentagonal bipyramidal coordination polyhedron with the base formed by three nitrogen and two phenolic oxygen atoms of the cyclic ligand. A detailed H-1 and C-13 NMR study was carried out in order to compare the structure in solution with that found in the solid state. (C) 2002 Elsevier Science B.V. All rights reserved.
• Casellato, Umberto; Tamburini, Sergio; Tomasin, Patrizia, Inorganic Chemistry, 1999, vol. 38, p. 2906 - 2916
  作者：Casellato, Umberto、Tamburini, Sergio、Tomasin, Patrizia、Vigato, Pietro A.、Aime, Silvio、Botta, Mauro

  DOI：——

  日期：——