[(E)-(1S,2R)-4-(3-Decyloxy-phenyl)-2-hydroxy-1-hydroxymethyl-but-3-enyl]-carbamic acid tert-butyl ester | 709027-08-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: [(E)-(1S,2R)-4-(3-Decyloxy-phenyl)-2-hydroxy-1-hydroxymethyl-but-3-enyl]-carbamic acid tert-butyl ester
• CAS: 709027-08-7
• 化学式: C₂₆H₄₃NO₅
• 分子量: 449.631
• InChiKey: DQZXDQXUBIIXKZ-DTTDVWBYSA-N

物化性质

• 沸点：
  611.0±55.0 °C(predicted)
• 密度：
  1.053±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.47
• 重原子数：
  32.0
• 可旋转键数：
  15.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  88.02
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  [(E)-(1S,2R)-4-(3-Decyloxy-phenyl)-2-hydroxy-1-hydroxymethyl-but-3-enyl]-carbamic acid tert-butyl ester 在 吡啶 、 三甲基溴硅烷 、 四溴化碳 作用下， 以 二氯甲烷 为溶剂， 生成 Phosphoric acid mono-[(E)-(2S,3R)-2-amino-5-(3-decyloxy-phenyl)-3-hydroxy-pent-4-enyl] ester
  参考文献：
  名称：

  Syntheses of sphingosine-1-phosphate analogues and their interaction with EDG/S1P receptors

  摘要：

  Sphingosine-I-phosphate (SIP) is an important regulator of a wide variety of biological processes acting as an endogenous ligand to EDG/S1P receptors. In an effort to establish structure-activity relationship between EDG/S1P and ligands, we report herein homology modeling study of EDG-1/S1P(1), syntheses of S I P analogues, and cell based binding affinity study for EDG/S1P receptors. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.001
• 作为产物：
  描述：

  在 盐酸 、 sodium hydroxide 、 zinc(II) tetrahydroborate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 生成 [(E)-(1S,2R)-4-(3-Decyloxy-phenyl)-2-hydroxy-1-hydroxymethyl-but-3-enyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Syntheses of sphingosine-1-phosphate analogues and their interaction with EDG/S1P receptors

  摘要：

  Sphingosine-I-phosphate (SIP) is an important regulator of a wide variety of biological processes acting as an endogenous ligand to EDG/S1P receptors. In an effort to establish structure-activity relationship between EDG/S1P and ligands, we report herein homology modeling study of EDG-1/S1P(1), syntheses of S I P analogues, and cell based binding affinity study for EDG/S1P receptors. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.001