3',6'-Bis(diethylamino)-2-(6-nitro-1,3-benzothiazol-2-yl)spiro[isoindole-3,9'-xanthene]-1-one | 1362738-33-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 3',6'-Bis(diethylamino)-2-(6-nitro-1,3-benzothiazol-2-yl)spiro[isoindole-3,9'-xanthene]-1-one
• CAS: 1362738-33-7
• 化学式: C₃₅H₃₃N₅O₄S
• 分子量: 619.744
• InChiKey: RCXJWZIKWGWVQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  45
• 可旋转键数：
  7
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  123
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  罗丹明B 在 三乙胺 、 三氯氧磷 作用下， 以 1,2-二氯乙烷 、 乙腈 为溶剂， 反应 10.0h， 生成 3',6'-Bis(diethylamino)-2-(6-nitro-1,3-benzothiazol-2-yl)spiro[isoindole-3,9'-xanthene]-1-one
  参考文献：
  名称：

  Three Rhodamine-Based “Off–On” Chemosensors with High Selectivity and Sensitivity for Fe³⁺ Imaging in Living Cells

  摘要：

  Three new rhodamine-based probes Y1-Y3 were synthesized as "off-on" chemosensors for Fe3+ imaging in living cells. The recognizing behaviors were investigated both experimentally and computationally. The crystal structure of the complex Y3-Fe3+ revealed that Fe3+ preferred to coordinate with the N atom of benzothiazole moiety rather than the O atom of carboxyl group.

  DOI：

  10.1021/jo202056t

文献信息

• Three Rhodamine-Based “Off–On” Chemosensors with High Selectivity and Sensitivity for Fe³⁺ Imaging in Living Cells
  作者：Zheng Yang、Mengyao She、Bing Yin、Jihong Cui、Yuze Zhang、Wei Sun、Jianli Li、Zhen Shi

  DOI：10.1021/jo202056t

  日期：2012.1.20

  Three new rhodamine-based probes Y1-Y3 were synthesized as "off-on" chemosensors for Fe3+ imaging in living cells. The recognizing behaviors were investigated both experimentally and computationally. The crystal structure of the complex Y3-Fe3+ revealed that Fe3+ preferred to coordinate with the N atom of benzothiazole moiety rather than the O atom of carboxyl group.