o-methoxy-d₃-benzoic acid

• 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: o-methoxy-d₃-benzoic acid
• 英文别名: -o-anisic acid；o-trideuteromethoxybenzoic acid；2-(Trideuteriomethoxy)benzoic acid
• 化学式: C₈H₈O₃
• 分子量: 155.126
• InChiKey: ILUJQPXNXACGAN-FIBGUPNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  o-methoxy-d₃-benzoic acid 、 氯磺酸 生成 5-Chlorosulfonyl-2-methoxybenzoic Acid-d3
  参考文献：
  名称：

  AL-KOUTAYNI-RIFAI, M.;JAMET, G.;KERR, R. R.;JUNG, L.;KOFFEL, J. C., J. LABELL. COMPOUNDS AND RADIOPHARM., 27,(1989) N, C. 811-821

  摘要：

  DOI：
• 作为产物：
  描述：

  水杨酸乙酯 在 hydroxide 作用下， 以 水 为溶剂， 生成 o-methoxy-d₃-benzoic acid
  参考文献：
  名称：

  Rearrangements and isomerism in the molecular ion ofo-methoxybenzoic acid

  摘要：

  AbstractThe molecular ion of o‐methoxy‐d3‐benzoic acid can undergo three different rearrangements and hydrogen/deuterium exchange between the functional groups. This can result in 14 isomers of the molecular ion before it decomposes giving fragments at m/z 105, 106, 107 and 108. Three types of isomer have been identified.

  DOI：

  10.1002/oms.1210200203

文献信息

• Cycloreversal reaction andortho interactions in 2-aryl-4H-3, 1-benzoxazin-4-ones on electron impact
  作者：D. V. Ramana、E. Kantharaj

  DOI：10.1002/jms.1190300818

  日期：1995.8

  A cycloreversal reaction, leading to aroyl cations, is the major process in 2-aryl-4H-3,1-benzoxazin-4-ones under electron impact conditions. The ortho interaction of the methoxy and the nitro groups in the 2-phenyl moieties in these compounds present the most abundant ions at m/z 119 and 134, respectively, in their mass spectra as a result of the transfer of a hydrogen atom from the former and an oxygen atom from the latter to the imine nitrogen of the heterocycle. The ion structures and the mechanisms for the proposed fragmentations are based on high-resolution data, B/E and B2/E linked-scan spectra, collision-activated decomposition–B-/E linked-scan spectra and deuterium labelling.

  在电子撞击条件下，2-芳基-4H-3,1-苯并恶嗪-4-酮的主要反应过程是环逆反应，从而产生芳基阳离子。这些化合物中 2-苯基中的甲氧基和硝基的正交作用分别在质谱的 m/z 119 和 134 处出现了最丰富的离子，这是因为前者的一个氢原子和后者的一个氧原子转移到了杂环的亚胺氮上。所提出的离子结构和碎裂机制是基于高分辨率数据、B/E 和 B2/E 链接扫描光谱、碰撞激活分解-B-/E 链接扫描光谱和氘标记。
• AL-KOUTAYNI-RIFAI, M.;JAMET, G.;KERR, R. R.;JUNG, L.;KOFFEL, J. C., J. LABELL. COMPOUNDS AND RADIOPHARM., 27,(1989) N, C. 811-821
  作者：AL-KOUTAYNI-RIFAI, M.、JAMET, G.、KERR, R. R.、JUNG, L.、KOFFEL, J. C.

  DOI：——

  日期：——
• COMPOSITIONS AND RELATED METHODS FOR AGRICULTURE
  申请人：Flagship Pioneering Innovations V, Inc.

  公开号：US20210289794A1

  公开（公告）日：2021-09-23

  The invention comprises methods for decreasing colonization by a bacterium of a gut of a stink bug, the method comprising providing a composition comprising vanillin or an analog thereof; and delivering said composition to an egg from which the stink bug will hatch, whereby colonization by the bacterium within the gut of the stink bug hatched from the egg treated with the composition is decreased relative to a stink bug hatched from an untreated egg. In some embodiments, the decrease in colonization by the bacterium decreases the fitness of the stink bug, e.g., decreases reproductive ability, survival, rate of development, number of eggs, number of hatched eggs, adult emergence rate, body length, body width, body mass, or cuticle thickness. In some embodiments of the methods herein, the bacterial colonization-disrupting agent is an inhibitor of bacterial metabolism. In some embodiments, the bacterial colonization-disrupting agent is a polyhydroxyalkanoate (PHA) synthesis inhibitor.
• Rearrangements and isomerism in the molecular ion ofo-methoxybenzoic acid
  作者：Richard G. Gillis、Quentin N. Porter

  DOI：10.1002/oms.1210200203

  日期：1985.2

  AbstractThe molecular ion of o‐methoxy‐d3‐benzoic acid can undergo three different rearrangements and hydrogen/deuterium exchange between the functional groups. This can result in 14 isomers of the molecular ion before it decomposes giving fragments at m/z 105, 106, 107 and 108. Three types of isomer have been identified.