2,9,37-Trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione | 1217438-74-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2,9,37-Trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione
• CAS: 1217438-74-8；1258790-61-2；1258790-62-3
• 化学式: C₅₇H₆₀N₄O₁₂
• 分子量: 993.123
• InChiKey: UDNVWMQFANGYEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  73
• 可旋转键数：
  3
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  174
• 氢给体数：
  3
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  2,9,37-Trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione 在 dimethyl sulfide borane 作用下， 以 四氢呋喃 为溶剂， 反应 168.0h， 以30%的产率得到2,9,37-Trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene
  参考文献：
  名称：

  A New Class of C₃-Symmetrical Hemicryptophane Hosts: Triamide- and Tren-hemicryptophanes

  摘要：

  The first hemicryptophanes derived from tris(N-alkyl-carbamoylmethyl)amine and tris(2-aminoethyl)amine (tren) have been synthesized following a single synthetic pathway that allows the subsequent formation of the two heteroditopic hosts 3 and 4. X-ray crystal Structures show a well-defined cavity encapsulating a solvent guest for both compounds emphasizing their complexation properties.

  DOI：

  10.1021/jo100052r
• 作为产物：
  描述：

  2-[bis[2-[[4-[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxy]phenyl]methylamino]-2-oxoethyl]amino]-N-[[4-[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxy]phenyl]methyl]acetamide 在 甲酸 、 potassium carbonate 作用下， 以 氯仿 、 水 为溶剂， 反应 24.0h， 以30%的产率得到2,9,37-Trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione
  参考文献：
  名称：

  A New Class of C₃-Symmetrical Hemicryptophane Hosts: Triamide- and Tren-hemicryptophanes

  摘要：

  The first hemicryptophanes derived from tris(N-alkyl-carbamoylmethyl)amine and tris(2-aminoethyl)amine (tren) have been synthesized following a single synthetic pathway that allows the subsequent formation of the two heteroditopic hosts 3 and 4. X-ray crystal Structures show a well-defined cavity encapsulating a solvent guest for both compounds emphasizing their complexation properties.

  DOI：

  10.1021/jo100052r

文献信息

• A Designed Cavity for Zwitterionic Species: Selective Recognition of Taurine in Aqueous Media
  作者：Olivier Perraud、Vincent Robert、Alexandre Martinez、Jean-Pierre Dutasta

  DOI：10.1002/chem.201101522

  日期：2011.11.25

  The perfect host: Hemicryptophane 1 selectively binds taurine neurotransmitters in CD3CN/D2O. Association constants determined by DOSY NMR spectroscopy demonstrate that this recognition is highly selective over other related substrates. DFT calculations emphasize that only weak intermolecular interactions stabilize the host–guest association (see figure).

  理想的宿主：半胱氨酸1选择性结合CD 3 CN / D 2 O中的牛磺酸神经递质。通过DOSY NMR光谱测定的缔合常数表明，这种识别对其他相关底物具有高度选择性。DFT计算强调，只有弱的分子间相互作用才能稳定宿主-客体的关联（见图）。
• A New Class of <i>C</i>₃-Symmetrical Hemicryptophane Hosts: Triamide- and Tren-hemicryptophanes
  作者：Pascal Dimitrov Raytchev、Olivier Perraud、Christophe Aronica、Alexandre Martinez、Jean-Pierre Dutasta

  DOI：10.1021/jo100052r

  日期：2010.3.19

  The first hemicryptophanes derived from tris(N-alkyl-carbamoylmethyl)amine and tris(2-aminoethyl)amine (tren) have been synthesized following a single synthetic pathway that allows the subsequent formation of the two heteroditopic hosts 3 and 4. X-ray crystal Structures show a well-defined cavity encapsulating a solvent guest for both compounds emphasizing their complexation properties.