βS,β'S-dimethylmesobiliverdin-XIIIα 8-methyl ester | 248590-80-9

• 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: βS,β'S-dimethylmesobiliverdin-XIIIα 8-methyl ester
• CAS: 248590-80-9
• 化学式: C₃₆H₄₄N₄O₆
• 分子量: 628.769
• InChiKey: HMGKIZJVKPSSGV-QTUSQAEPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.15
• 重原子数：
  46.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  149.95
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  βS,β'S-dimethylmesobiliverdin-XIIIα 8-methyl ester 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 0.5h， 以67%的产率得到βS,β'S-dimethylmesobilirubin-XIIIα 8-methyl ester
  参考文献：
  名称：

  Intramolecular hydrogen bonding and its influence on conformation. Circular dichroism of chiral bilirubin analogs

  摘要：

  Enantiopure synthetic bilirubin analogs with variously modified (e.g. alkyl for natural propionic acid or ester) C(8) and C(12) side chains and with but a single chiral center in either or both, exhibited exciton coupled circular dichroism (CD) spectra. The CD intensity is greater when the stereogenic center is in a propionic acid side chain than in an alkyl side chain. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00254-2
• 作为产物：
  描述：

  (+)-(S)-methyl 3-(3-ethyl-2,7,9-trimethyl-1-oxo-1,10-dihydrodipyrrin-8-yl)butanoate 在 甲酸 、 (-)-(S)-3-ethyl-8-(2-carboxy-1-methylethyl)-2,7,9-trimethyl-1,10-dihydro-(11H)-dipyrrin-1-one 、 四氯苯醌 作用下， 以 二氯甲烷 为溶剂， 反应 30.0h， 以69%的产率得到βS,β'S-dimethylmesobiliverdin-XIIIα 8-methyl ester
  参考文献：
  名称：

  Intramolecular hydrogen bonding and its influence on conformation. Circular dichroism of chiral bilirubin analogs

  摘要：

  Enantiopure synthetic bilirubin analogs with variously modified (e.g. alkyl for natural propionic acid or ester) C(8) and C(12) side chains and with but a single chiral center in either or both, exhibited exciton coupled circular dichroism (CD) spectra. The CD intensity is greater when the stereogenic center is in a propionic acid side chain than in an alkyl side chain. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00254-2