己二酸-D4 | 121311-78-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 己二酸-D4
• 英文名称: 2,2,3,3-d4-1,4-Butandicarbonsaeure
• 英文别名: Adipinsaeure-3,3,4,4-d4；3,3,4,4-tetradeuterio-hexanedioic acid；Adipic Acid-d4 (Major)；3,3,4,4-tetradeuteriohexanedioic acid
• CAS: 121311-78-2
• 化学式: C₆H₁₀O₄
• 分子量: 150.111
• InChiKey: WNLRTRBMVRJNCN-LNLMKGTHSA-N

物化性质

• 熔点：
  >160°C (dec.)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  10
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  己二酸-D4 在 氯化亚砜 、 氢碘酸 、 溶剂黄146 、 锌 作用下， 生成 4,4,5,5-tetradeuterio-2,7-octanedione
  参考文献：
  名称：

  Functional group interaction in the fragmentation of protonated 2,7-octanedione

  摘要：

  AbstractThe fragmentation of 2,7‐octanedione, induced by chemical ionization with methane as a reagent gas (CI (CH4)), is shown to be extensively governed by the interaction of the two carbonyl groups. Tandem mass spectrometry reveals that a sequential loss of H2O and C2H4O from the [M + H]+ ion competes with sequential loss of H2O and C6H10, and that both processes occur via the same [MH ‐ H2O]+ intermediate. This intermediate is likely to be formed via intramolecular gas‐phase aldol condensation and subsequent dehydration. The resulting C(1) protonated 1‐acetyl‐2‐methylcyclopentene structure readily accounts for the observed further decomposition to CH3CO+ and 1‐methylcyclopentene (C6H10) or, alternatively, to [C6H9]+ (e. g. 1‐methylcyclopentenylium) ions and acetaldehyde (C2H4O). Support for this mechanistic rationale is derived from deuterium isotope labelling and low‐energy collision‐induced dissociation (CID) of the [MH ‐ H2O]+ ion. The common intermediate shows a CID behaviour indistinguishable by these techniques from that of reference ions, which are produced by gas‐phase protonation of the authentic cyclic aldol or by gas‐phase addition of an acetyl cation to 1‐methylcyclopentene in a CI (CH3COOCH3) experiment.

  DOI：

  10.1002/oms.1210240304
• 作为产物：
  描述：

  在 oxonium 作用下， 生成 己二酸-D4
  参考文献：
  名称：

  Functional group interaction in the fragmentation of protonated 2,7-octanedione

  摘要：

  AbstractThe fragmentation of 2,7‐octanedione, induced by chemical ionization with methane as a reagent gas (CI (CH4)), is shown to be extensively governed by the interaction of the two carbonyl groups. Tandem mass spectrometry reveals that a sequential loss of H2O and C2H4O from the [M + H]+ ion competes with sequential loss of H2O and C6H10, and that both processes occur via the same [MH ‐ H2O]+ intermediate. This intermediate is likely to be formed via intramolecular gas‐phase aldol condensation and subsequent dehydration. The resulting C(1) protonated 1‐acetyl‐2‐methylcyclopentene structure readily accounts for the observed further decomposition to CH3CO+ and 1‐methylcyclopentene (C6H10) or, alternatively, to [C6H9]+ (e. g. 1‐methylcyclopentenylium) ions and acetaldehyde (C2H4O). Support for this mechanistic rationale is derived from deuterium isotope labelling and low‐energy collision‐induced dissociation (CID) of the [MH ‐ H2O]+ ion. The common intermediate shows a CID behaviour indistinguishable by these techniques from that of reference ions, which are produced by gas‐phase protonation of the authentic cyclic aldol or by gas‐phase addition of an acetyl cation to 1‐methylcyclopentene in a CI (CH3COOCH3) experiment.

  DOI：

  10.1002/oms.1210240304

文献信息

• SUBSTITUTED ETHANOLAMINES
  申请人：Gant Thomas G.

  公开号：US20100009950A1

  公开（公告）日：2010-01-14

  The present invention relates to new substituted ethanolamine adrenergic receptor modulators, pharmaceutical compositions thereof, and methods of use thereof.

  本发明涉及新的取代乙醇胺肾上腺素受体调节剂，其药物组成物以及使用方法。
• Functional group interaction in the fragmentation of protonated 2,7-octanedione
  作者：Dieter R. Mueller、Bruno Domon、Wolfgang Blum、Wilhelm J. Richter、Hartmut Reiner、Rolf Keller、Peter Fischer

  DOI：10.1002/oms.1210240304

  日期：1989.3

  AbstractThe fragmentation of 2,7‐octanedione, induced by chemical ionization with methane as a reagent gas (CI (CH4)), is shown to be extensively governed by the interaction of the two carbonyl groups. Tandem mass spectrometry reveals that a sequential loss of H2O and C2H4O from the [M + H]+ ion competes with sequential loss of H2O and C6H10, and that both processes occur via the same [MH ‐ H2O]+ intermediate. This intermediate is likely to be formed via intramolecular gas‐phase aldol condensation and subsequent dehydration. The resulting C(1) protonated 1‐acetyl‐2‐methylcyclopentene structure readily accounts for the observed further decomposition to CH3CO+ and 1‐methylcyclopentene (C6H10) or, alternatively, to [C6H9]+ (e. g. 1‐methylcyclopentenylium) ions and acetaldehyde (C2H4O). Support for this mechanistic rationale is derived from deuterium isotope labelling and low‐energy collision‐induced dissociation (CID) of the [MH ‐ H2O]+ ion. The common intermediate shows a CID behaviour indistinguishable by these techniques from that of reference ions, which are produced by gas‐phase protonation of the authentic cyclic aldol or by gas‐phase addition of an acetyl cation to 1‐methylcyclopentene in a CI (CH3COOCH3) experiment.