3,4,6,7,15,16,17,18,19,20-octadecahydro-2,5,8-trioxa-16,19-diazatricyclo[19.4.0.0^9,14]pentacosa-9,11,13,21,23,25(1)-hexaene hemihydrate | 85735-84-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,4,6,7,15,16,17,18,19,20-octadecahydro-2,5,8-trioxa-16,19-diazatricyclo[19.4.0.0^9,14]pentacosa-9,11,13,21,23,25(1)-hexaene hemihydrate
• 英文别名: 1,15-diaza-3,4:12,13-dibenzo-5,8,11-trioxacycloheptadecane；14,17,20-Trioxa-3,6-diazatricyclo[19.4.0.08,13]pentacosa-1(25),8,10,12,21,23-hexaene
• CAS: 85735-84-8
• 化学式: C₂₀H₂₆N₂O₃
• 分子量: 342.438
• InChiKey: HQGPQJSNVHPYJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  25
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  51.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3,4,6,7,15,16,17,18,19,20-octadecahydro-2,5,8-trioxa-16,19-diazatricyclo[19.4.0.0^9,14]pentacosa-9,11,13,21,23,25(1)-hexaene hemihydrate 在 六氯环三磷腈 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 7.0h， 以55%的产率得到pentane-3-oxa-N,N'-bis(1,5-oxybenzyl)-spiro(etane-1',2'-diamino)-4,4,6,6-tetrachlorocyclo-2λ⁵,4λ⁵,6λ⁵-triphosphazatriene
  参考文献：
  名称：

  Phosphorus–nitrogen compounds: novel spiro-crypta-phosphazenes. Structure of {pentane-3-oxa-N,N′-bis(1,5-oxybenzyl)-spiro (propane-1′,3′-diamino)-4,4,6,6-tetrachlorocyclo- 2λ5,4λ5,6λ5-triphosphazatriene}. Part IX

  摘要：

  The condensation reactions between hexachlorocyclotriphosphazatriene (1), N3P3Cl6, and dibenzo-diaza crown ethers (2 and 3) afforded two novel spiro-crypta-phosphazene derivatives (4 and 5). Compounds (4 and 5) have been characterized by elemental analyses, FTIR, H-1-, C-13-, P-31 NMR, HETCOR and MS. The structure of crypta-phosphazene (5) has been determined crystallographically. Compounds (4 and 5) are the first examples of the crypta-phosphazene derivatives. The P-31 NMR spectra of compounds (4 and 5) indicate that both of the compounds have anisochrony, possibly because of the stereogenic nitrogen atoms. In compound (5), the pyramidal geometries of four spirocyclic nitrogen atoms give rise to stereogenic properties. The sum of the bond angles around N4, N4A, N5 and N5A nitrogens are 346.2(4), 348.8(3), 347.1(3) and 345.8(4)degrees, respectively. Compound (5) crystallizes in the P2(1) space group with a=11.831(2), b=21.108(2), c = 1 1.936(1) Angstrom, beta = 102.70(1)degrees, V= 2907.9(6) Angstrom(3) Z=2 and D-x=1.442 g cm(-3). The absolute structure was determined successfully. There are two molecules in the asymmetric unit. The structure consists of a non-centrosymmetric, non-planar phosphazene ring with a bulky dibenzo-diaza crown ether side group. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2004.07.009
• 作为产物：
  描述：

  1,5-bis(benzaldehydeoxy)-3-oxopentane 、 乙二胺 在 Sodium tetraborate decahydrate 、 sodium tetrahydroborate 作用下， 生成 3,4,6,7,15,16,17,18,19,20-octadecahydro-2,5,8-trioxa-16,19-diazatricyclo[19.4.0.0^9,14]pentacosa-9,11,13,21,23,25(1)-hexaene hemihydrate
  参考文献：
  名称：

  Ligand design and metal-ion recognition. Interaction of nickel(II) with 17- to 19-membered macrocycles containing O2N3 and O3N2 donor sets and the x-ray structure of the parent 17-membered macrocyclic ligand

  摘要：

  DOI：

  10.1021/ja00352a021

文献信息

• New Macrocyclic Ligands. X. 'Reinforced' Single-Ring and Three-Ring Systems Derived from a Common Series of O2N2- and O3N2-Macrocyclic Precursors
  作者：Tae-Ho Ahn、Jeong Kim、Jun Wang、Leonard F. Lindoy

  DOI：10.1071/ch99185

  日期：——

  The synthesis of new ‘reinforced’ O2N2- and O3N2-donor single macrocycles together with isomeric three-ring products is described. The new derivatives, which respectively incorporate intra- and inter-ring bridges between nitrogen donor atoms, were obtained on reaction of the parent membered macrocycles with 1,3-dibromopropane (or, in the case of the monomeric ‘reinforced’ rings, also 1,2-dibromoethane).

  合成新的 "强化 和 O3N2 单大环链 以及异构三环产物的合成。这些新衍生物 在氮供体原子之间分别加入了环内桥和环间桥。 供体原子之间分别含有环内桥和环间桥的新衍生物，是母成员大环与 1,3-二溴丙烷（或者，在单体 "加强 "环的情况下 1,2-二溴乙烷）反应后得到。
• Macrocyclic Ligand Design. Structure - Function Relationships Underlying the Interaction of Zinc(II), Cadmium(II), Silver(I) and Lead(II) with Mixed-Donor Macrocyclic Ligands
  作者：Carol A. Davis、Jeong Kim、Leonard F. Lindoy、Seong-Hwa Lee、Anthony J. Leong

  DOI：10.1071/c97188

  日期：——

  An investigation of the interaction of zinc(II), cadmium(II), silver(I) and lead(II) with a series of mixed-donor dibenzo-substituted macrocyclic ligands, incorporating O2N3-, O2N4-, O3N2-, O3N3-, O4N2- and O2N3S-donor sets, has been carried out. The log K values for the respective complexes in 95% methanol (I = 0·1; Et4NClO4, 25°C) have been determined potentiometrically. All ligands form 1 : 1 (metal/ligand) complexes with the above metal ions although in isolated cases species of type MLH2+ were also observed. An investigation of the effect of variation of ligand structure on the respective complex stabilities has been carried out and the results compared with those obtained previously for closely related mixed-donor macrocyclic systems. The binding of silver(I) and lead(II) to the 17- and 18-membered O3N2-ligand systems has been assessed in (CD3)2SO by means of 13C n.m.r. spin–lattice relaxation (T1) studies as well as by observation of the induced chemical shifts of particular ligand resonances on complex formation. Overall, the n.m.r. results correlate well with the observed thermodynamic stabilities of the individual complexes.

  锌(II)、镉(II)、银(I)和铅(II) 锌（II）、镉（II）、银（I）和铅（II）与一系列混合供体二苯并取代大环配体的相互作用、 加入 O2N3-、 O2N4-、 O3N2-、 O3N3-、 和 和 O2N3S 供体组。 进行了研究。各复合物在 95%甲醇（I = 0-1； Et4NClO4，25°C）中各自络合物的对数 K 值是通过电位计测定的。 用电位计测定。所有配体都与上述金属离子形成 1 : 1（金属/配体）的 配体与上述金属离子形成 1 : 1（金属/配体）的络合物，但在个别情况下也观察到了 MLH2+ 复合物。研究 配体结构的变化对各自络合物稳定性的影响。 的结果进行了比较。 结果进行了比较。 银（I）和铅（II）与 17 元和 18 元的 配体系统的结合进行了评估。 银（I）和铅（II）与 17 元和 18 元 O3N2 配体系统的结合情况进行了评估。 13C n.m.r. 自旋晶格弛豫（T1 (T1) 研究以及 通过 13C n.m.r 自旋-晶格弛豫（T1）研究以及观察特定配体共振的化学位移对 的化学位移。总的来说，n.m.r.结果与观察到的 观察到的单个络合物的热力学稳定性密切相关。
• New Macrocyclic Ligands. IX. N-Benzylated Macrocycles Incorporating O2N2-, O3N2- and O2N3-Donor Sets.
  作者：Jeong Kim、Youngran Lee、Leonard F. Lindoy、Shim Sung Lee、Tania Strixner

  DOI：10.1071/ch99098

  日期：——

  The syntheses of N-benzylated macrocyclic ligands incorporating O2N2-, O3N2- and O2N3-donor sets, and ring sizes from 15- to 18-membered, is described. The new derivatives were obtained by benzylation of the previously reported parent macrocycles with benzyl bromide in acetonitrile containing suspended sodium carbonate or bicarbonate. The X-ray structure determination of a tribenzylated product containing a 17-membered, O2N3-donor macrocyclic ring is described.

  N-苄基大环配体的合成 与 O2N2-、 和 的 N-苄基大环配体的合成。 的 N-苄基大环配体的合成。新的衍生物是通过 在含有悬浮苄基溴的乙腈中，用苄基溴对之前报道过的母体大环进行苄基化反应 在含有悬浮碳酸钠或碳酸氢钠的乙腈中进行苄基化反应。新衍生物的 X 射线结构测定了含有 17 元、O2N3 供体的 大环。