2-[1,5-Bis(phenylmethoxy)pentan-3-yloxy]oxane | 850872-31-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-[1,5-Bis(phenylmethoxy)pentan-3-yloxy]oxane
• CAS: 850872-31-0
• 化学式: C₂₄H₃₂O₄
• 分子量: 384.516
• InChiKey: QHDLVLVLORJYIZ-UHFFFAOYSA-N

物化性质

• 沸点：
  511.2±50.0 °C(Predicted)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  28
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  36.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[1,5-Bis(phenylmethoxy)pentan-3-yloxy]oxane 在 palladium on activated charcoal 、 氢气 、 potassium carbonate 、 对甲苯磺酸 、 三乙胺 作用下， 生成 YR311
  参考文献：
  名称：

  Design, synthesis and X-ray crystallographic study of new nonsecosteroidal vitamin D receptor ligands

  摘要：

  We designed and synthesized nonsecosteroidal vitamin D receptor (VDR) ligands that formed H-bonds with six amino acid residues (Tyr143, Ser233, Arg270, Ser274, His301 and His393) of the VDR ligand-binding domain. The ligand YR335 exhibited potent transcriptional activity, which was comparable to those of 1 alpha,25-dihydroxyvitamin D-3 and YR301. The crystal structure of the complex formed between YR335 and the VDR ligand-binding domain was solved, which revealed that YR335 formed H-bonds with the six amino acid residues mentioned above. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.047
• 作为产物：
  描述：

  3-羟基戊二酸二乙酯 在 lithium aluminium tetrahydride 、 sodium hydride 、 对甲苯磺酸 作用下， 生成 2-[1,5-Bis(phenylmethoxy)pentan-3-yloxy]oxane
  参考文献：
  名称：

  Design, synthesis and X-ray crystallographic study of new nonsecosteroidal vitamin D receptor ligands

  摘要：

  We designed and synthesized nonsecosteroidal vitamin D receptor (VDR) ligands that formed H-bonds with six amino acid residues (Tyr143, Ser233, Arg270, Ser274, His301 and His393) of the VDR ligand-binding domain. The ligand YR335 exhibited potent transcriptional activity, which was comparable to those of 1 alpha,25-dihydroxyvitamin D-3 and YR301. The crystal structure of the complex formed between YR335 and the VDR ligand-binding domain was solved, which revealed that YR335 formed H-bonds with the six amino acid residues mentioned above. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.047

文献信息

• Design, synthesis and X-ray crystallographic study of new nonsecosteroidal vitamin D receptor ligands
  作者：Yosuke Demizu、Takeo Takahashi、Fumiya Kaneko、Yukiko Sato、Haruhiro Okuda、Eiji Ochiai、Kyohei Horie、Ken-ichiro Takagi、Shinji Kakuda、Midori Takimoto-Kamimura、Masaaki Kurihara

  DOI：10.1016/j.bmcl.2011.08.047

  日期：2011.10

  We designed and synthesized nonsecosteroidal vitamin D receptor (VDR) ligands that formed H-bonds with six amino acid residues (Tyr143, Ser233, Arg270, Ser274, His301 and His393) of the VDR ligand-binding domain. The ligand YR335 exhibited potent transcriptional activity, which was comparable to those of 1 alpha,25-dihydroxyvitamin D-3 and YR301. The crystal structure of the complex formed between YR335 and the VDR ligand-binding domain was solved, which revealed that YR335 formed H-bonds with the six amino acid residues mentioned above. (C) 2011 Elsevier Ltd. All rights reserved.