Propyl 4-[[5,22,23-tris[(4-oxo-4-propoxybutyl)sulfanyl]-10,17,28,35-tetra(propan-2-yloxy)-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1(36),2,4,6(40),7,9,11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-4-yl]sulfanyl]butanoate | 1195989-44-6

• 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: Propyl 4-[[5,22,23-tris[(4-oxo-4-propoxybutyl)sulfanyl]-10,17,28,35-tetra(propan-2-yloxy)-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1(36),2,4,6(40),7,9,11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-4-yl]sulfanyl]butanoate
• 英文别名: propyl 4-[[5,22,23-tris[(4-oxo-4-propoxybutyl)sulfanyl]-10,17,28,35-tetra(propan-2-yloxy)-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1(36),2,4,6(40),7,9,11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-4-yl]sulfanyl]butanoate
• CAS: 1195989-44-6
• 化学式: C₇₂H₉₀N₈O₁₂S₄
• 分子量: 1387.82
• InChiKey: UTWBLCPSXTZBET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.5
• 重原子数：
  96
• 可旋转键数：
  40
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  352
• 氢给体数：
  2
• 氢受体数：
  22

反应信息

• 作为产物：
  描述：

  丙醇 、 methyl 4-[1,2-dicyano-2-(4-methoxy-4-oxobutyl)sulfanylethenyl]sulfanylbutanoate 、 4,9-bis(1-methylethoxy)-1,3-diiminobenzo[f]isoindoline 在 碘 、 magnesium 、 三氟乙酸 、 碳酸氢钠 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 9.0h， 以5.5%的产率得到Propyl 4-[[4,9,10,14,15-pentakis[(4-oxo-4-propoxybutyl)sulfanyl]-20,27-di(propan-2-yloxy)-2,7,12,17,29,30,31,32-octazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3(32),4,6,8,10,12,14,16(30),17,19,21,23,25,27-pentadecaen-5-yl]sulfanyl]butanoate
  参考文献：
  名称：

  Synthesis of Heteroatom Substituted Naphthoporphyrazine Derivatives with Near-Infrared Absorption and Emission

  摘要：

  In an effort to develop effective new optical contrast agents, we report the synthesis of porphyrazines (pzs) of the form H-2[pz(A(4-n);C-n)], n = 1, and 2 (trans-), where "A" represents peripheral heteroatom (S- and O-) R-groups and "C" is a fused, beta,beta'-diisopropyloxynaphtho group. The sulfide appended trans-H-2[pz(A(2);C-2)] pz (7) has the longest wavelength absorption, similar to 874 nm (log epsilon = 4.53), and S-1 fluorescence at similar to 927 nm, wavelengths within the window of maximum tissue penetration. Emission from the oxygen-atom appended naphtho-pzs (8, 9) has been observed within carcinoma cells, confirming cellular uptake and their potential use as optical agents.

  DOI：

  10.1021/jo9026947