5-isopropyl-5,8,8,14,14,17,17,23,23-nonamethyl-11,11,20,20-tetra(methyl-13C)-3,6,9,12,15,18,21-heptaoxo-1-phenyl-2-oxa-4,7,10,13,16,19,22-heptaazatetracosan-24-oic acid | 1273555-61-5

• 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: 5-isopropyl-5,8,8,14,14,17,17,23,23-nonamethyl-11,11,20,20-tetra(methyl-13C)-3,6,9,12,15,18,21-heptaoxo-1-phenyl-2-oxa-4,7,10,13,16,19,22-heptaazatetracosan-24-oic acid
• CAS: 1273555-61-5
• 化学式: C₃₈H₆₁N₇O₁₀
• 分子量: 779.899
• InChiKey: SFJUYLWIIJKDLL-ZTUJNPHNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.78
• 重原子数：
  55.0
• 可旋转键数：
  17.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  250.23
• 氢给体数：
  8.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  5-isopropyl-5,8,8,14,14,17,17,23,23-nonamethyl-11,11,20,20-tetra(methyl-13C)-3,6,9,12,15,18,21-heptaoxo-1-phenyl-2-oxa-4,7,10,13,16,19,22-heptaazatetracosan-24-oic acid 在 乙酸酐 作用下， 以 乙腈 为溶剂， 反应 75.0h， 生成 Z-(αMe)ValAibAib**AibAibAib**AibAibAib**AibOtBu
  参考文献：
  名称：

  Measuring Screw-Sense Preference in a Helical Oligomer by Comparison of ¹³C NMR Signal Separation at Slow and Fast Exchange

  摘要：

  While an unequal population of rapidly inter-converting left- and right-handed conformers of a helical oligomer can be detected by circular dichroism, precise quantification of a conformer ratio has not previously been achieved. We demonstrate, using a set of labeled peptide analogues, that simple analysis of peak separation in their C-13 NMR spectra at slow and fast exchange allows an accurate value for the ratio of helical conformers to be obtained. The method reports the ratio of conformers at the site of the label and can therefore be used to investigate local variations in helical conformational control.

  DOI：

  10.1021/ja1097034
• 作为产物：
  描述：

  Z-AibAib**OH 在 palladium on carbon 、 氢气 、 乙酸酐 、 三氟乙酸 作用下， 以 乙醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 63.0h， 生成 5-isopropyl-5,8,8,14,14,17,17,23,23-nonamethyl-11,11,20,20-tetra(methyl-13C)-3,6,9,12,15,18,21-heptaoxo-1-phenyl-2-oxa-4,7,10,13,16,19,22-heptaazatetracosan-24-oic acid
  参考文献：
  名称：

  Measuring Screw-Sense Preference in a Helical Oligomer by Comparison of ¹³C NMR Signal Separation at Slow and Fast Exchange

  摘要：

  While an unequal population of rapidly inter-converting left- and right-handed conformers of a helical oligomer can be detected by circular dichroism, precise quantification of a conformer ratio has not previously been achieved. We demonstrate, using a set of labeled peptide analogues, that simple analysis of peak separation in their C-13 NMR spectra at slow and fast exchange allows an accurate value for the ratio of helical conformers to be obtained. The method reports the ratio of conformers at the site of the label and can therefore be used to investigate local variations in helical conformational control.

  DOI：

  10.1021/ja1097034