<9,10-d2>methyl stearate | 29800-73-5

• 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: <9,10-d2>methyl stearate
• 英文别名: (9.10-D2)-cis-Octadecansaeure-methylester；(9.10-D2)-trans-Octadecansaeure-methylester；9,10-Dideutero-octadecansaeuremethylester；Methyl-dideuteriostearat-9,10-d2；9,10-dideuterio-octadecanoic acid methyl ester；methyl 9,10-dideuteriooctadecanoate
• CAS: 29800-73-5
• 化学式: C₁₉H₃₈O₂
• 分子量: 300.494
• InChiKey: HPEUJPJOZXNMSJ-MIBQVNFTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.42
• 重原子数：
  21.0
• 可旋转键数：
  16.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.95
• 拓扑面积：
  26.3
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  <9,10-d2>methyl stearate 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 1.25h， 生成
  参考文献：
  名称：

  A study of the structure and dynamics of dimethyloctadecylsilyl-modified silica using wide-line 2H NMR techniques

  摘要：

  The structure and dynamics of dimethyloctadecylsilyl-modified silica gel (C18-silica) were studied by using solid-state H-2 NMR techniques. In order to reproduce with a theoretical model the H-2 line shapes that were observed for the C18-silica samples, it was necessary to assume that a variety of environments are present on the C18-silica surface and that this heterogeneity results in different details of the motion of silane groups that are bonded to different regions of the C18-silica surface. H-2 spectra that were taken on the C18-silica samples at temperatures below room temperature appear to be superpositions of two line shapes, indicating that some silane groups move with a simple two-site jump motion, along with others that move with a more complex distribution of motions. At -50-degrees-C, the addition of wetting liquids can affect the H-2 line shape; different liquids can have dramatically different effects on the observed H-2 line shapes. Simple surface structures for Cl8-silica are proposed that are consistent with the NMR data observed in this study.

  DOI：

  10.1021/ja00017a001
• 作为产物：
  描述：

  油酸甲酯 在 Wilkinson's catalyst 、 氘 作用下， 以 甲苯 为溶剂， 反应 48.0h， 生成 <9,10-d2>methyl stearate
  参考文献：
  名称：

  通过实验和建模方法分析多肽取向介质中饱和脂肪酸的NAD 2D-NMR光谱

  摘要：

  酶机制的整体和详细阐明（包括立体化学方面）要求获得与前体和产物的天然同位素分馏有关的所有可靠信息。多肽液晶溶液中的自然丰度氘（NAD）二维NMR实验是一种新的，适用于分析特定位置氘同位素分布图的工具。在此，此方法用于分析饱和的C14至C18脂肪酸甲酯（FAME），这是有挑战性的，因为在狭窄的光谱区域中信号拥挤。进行了非手性和手性取向溶液的实验。光谱分析得到了四极分裂的理论预测的补充，该预测是FAME的几何形状和灵活性的函数，基于一种新颖的计算方法。这使我们能够确认光谱分配，同时深入了解液晶多肽溶液中溶质有序的机制。发现这主要是由FAME和多肽之间的空间排斥引起的。

  DOI：

  10.1002/chem.201102775

文献信息

• ANDERSSON, B. A.;DINGER, F.;DINH-NGUYEN, NGUYEN, CHEM. SCR., 1981, 18, N 5, 197-201
  作者：ANDERSSON, B. A.、DINGER, F.、DINH-NGUYEN, NGUYEN

  DOI：——

  日期：——
• A study of the structure and dynamics of dimethyloctadecylsilyl-modified silica using wide-line 2H NMR techniques
  作者：Robert C. Zeigler、Gary E. Maciel

  DOI：10.1021/ja00017a001

  日期：1991.8

  The structure and dynamics of dimethyloctadecylsilyl-modified silica gel (C18-silica) were studied by using solid-state H-2 NMR techniques. In order to reproduce with a theoretical model the H-2 line shapes that were observed for the C18-silica samples, it was necessary to assume that a variety of environments are present on the C18-silica surface and that this heterogeneity results in different details of the motion of silane groups that are bonded to different regions of the C18-silica surface. H-2 spectra that were taken on the C18-silica samples at temperatures below room temperature appear to be superpositions of two line shapes, indicating that some silane groups move with a simple two-site jump motion, along with others that move with a more complex distribution of motions. At -50-degrees-C, the addition of wetting liquids can affect the H-2 line shape; different liquids can have dramatically different effects on the observed H-2 line shapes. Simple surface structures for Cl8-silica are proposed that are consistent with the NMR data observed in this study.
• Analysis of NAD 2D-NMR Spectra of Saturated Fatty Acids in Polypeptide Aligning Media by Experimental and Modeling Approaches
  作者：Zeinab Serhan、Andrea Borgogno、Isabelle Billault、Alberta Ferrarini、Philippe Lesot

  DOI：10.1002/chem.201102775

  日期：2012.1.2

  aspects) of enzymatic mechanisms requires the access to all reliable information related to the natural isotopic fractionation of both precursors and products. Natural abundance deuterium (NAD) 2D‐NMR experiments in polypeptide liquid‐crystalline solutions are a new, suitable tool for analyzing site‐specific deuterium isotopic distribution profiles. Here this method is utilized for analyzing saturated C14

  酶机制的整体和详细阐明（包括立体化学方面）要求获得与前体和产物的天然同位素分馏有关的所有可靠信息。多肽液晶溶液中的自然丰度氘（NAD）二维NMR实验是一种新的，适用于分析特定位置氘同位素分布图的工具。在此，此方法用于分析饱和的C14至C18脂肪酸甲酯（FAME），这是有挑战性的，因为在狭窄的光谱区域中信号拥挤。进行了非手性和手性取向溶液的实验。光谱分析得到了四极分裂的理论预测的补充，该预测是FAME的几何形状和灵活性的函数，基于一种新颖的计算方法。这使我们能够确认光谱分配，同时深入了解液晶多肽溶液中溶质有序的机制。发现这主要是由FAME和多肽之间的空间排斥引起的。