2-溴苯-1,3,5-D3 | 13122-41-3

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 芳香烃
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-溴苯-1,3,5-D3
• 中文别名: 溴苯-D3
• 英文名称: 2-bromo-1,3,5-trideuterio-benzene
• 英文别名: <2,4,6-2H3>-bromobenzene；1-bromo-2,4,6-trideuterobenzene；2,4,6-trideutero-bromobenzene；[2,4,6-D3]-bromobenzene；2,4,6-2H3-bromobenzene；bromobenzene-2,4,6-d3；2-Bromobenzene-1,3,5-d3；2-bromo-1,3,5-trideuteriobenzene
• CAS: 13122-41-3
• 化学式: C₆H₅Br
• 分子量: 159.986
• InChiKey: QARVLSVVCXYDNA-NHPOFCFZSA-N

物化性质

• 沸点：
  155-156 °C

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  2-溴苯-1,3,5-D3 在 正丁基锂 、 sodium acetate 、 pyridinium chlorochromate 作用下， 以 乙醚 、 正己烷 、 二氯甲烷 为溶剂， 反应 5.5h， 生成 benzophenone-2,4,6-d3
  参考文献：
  名称：

  通过核磁共振光谱测定溶解在向列液晶溶剂中的样品在二苯甲烷中的构象分布

  摘要：

  已分析溶解在向列液晶溶剂中的二苯甲烷-d3 样品的氘解耦质子核磁共振谱，以产生一组偶极耦合，Dij。这些已用于测试通过角度 τ1 和 τ2 围绕两个环-CH2 键旋转生成的构象分布模型。构象分布，特别是当从量子化学计算中获得时，通常用势能面 V(τ1,τ2) 来描述，然后用它来定义概率密度分布 P(τ1,τ2)。这里表明，当尝试从实验数据中获得 P(τ1,τ2) 时，直接执行此操作而不经过尝试表征 V(τ1,τ2) 的中间步骤可能是一个优势。

  DOI：

  10.1063/1.1555631
• 作为产物：
  描述：

  aniline hydrochloride 在 氢溴酸 、 重水 、 copper(I) bromide 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 24.0h， 生成 2-溴苯-1,3,5-D3
  参考文献：
  名称：

  Parallel NMR Based on Solution Magnetic-Susceptibility Differences. Application to Isotopic Effects on Self-Diffusion

  摘要：

  Different susceptibility NMR line shifts can be induced in distinct liquid solutions by dissolving different concentrations of complexes of paramagnetic lanthanide Ln(3+) ions. We show how these solutions, put in capillaries, can be simultaneously studied with a standard high-resolution spectrometer. After theoretical justification the method is illustrated by an investigation of the effects or H/D substitution on self-diffusion in heavy water. Non-Stokesian effects are observed.

  DOI：

  10.1021/je901031b

文献信息

• Site-specific hydrogen exchange and hydrogen transfer processes preceding the fragmentation of long-lived radical cations of ethyl dihydrocinnamate and related arylalkanoates
  作者：Aaron W. Amick、Edward Hoegg、Sean Harrison、Katelyn R. Houston、Richard R. Hark、I. David Reingold、Dieter Barth、Matthias C. Letzel、Dietmar Kuck

  DOI：10.1016/j.ijms.2012.01.005

  日期：2012.4

  Abstract An electron ionisation study on the fragmentation of metastable molecular radical cations of ethyl 3-phenylpropanoate (ethyl dihydrocinnamate) and related arylalkanoic acid esters was performed by mass-analysed ion kinetic energy (MIKE) spectrometry. Six deuterium-labelled isotopomers of ethyl dihydrocinnamate were synthesised and studied by MIKE spectrometry. The fragmentation leading to ions

  摘要 通过质量分析离子动能 (MIKE) 光谱法对 3-苯基丙酸乙酯（二氢肉桂酸乙酯）和相关芳基链烷酸酯的亚稳态分子自由基阳离子的裂解进行了电子电离研究。合成了六种氘标记的二氢肉桂酸乙酯同位素异构体，并通过 MIKE 光谱法进行了研究。在相关二氢肉桂酸烷基酯的 70 eV 质谱图中也观察到了导致离子 C7H7O+ (m/z 107) 的碎片，该过程涉及烷氧基羰基的迁移，但发现它是一个高能量过程，在低亚稳态分子离子的能量。相反，二氢肉桂酸乙酯的亚稳态离子竞争性地失去一氧化碳、乙醇和这些中性碎片的联合损失，从而产生离子化的苯乙烯，C8H8•+ (m/z 104)。发现涉及苄基α-和邻位的四个氢原子的高度特异性H / D交换先于乙醇和[乙醇+ CO]的损失。这代表了完整 4H 的另一个引人注目的案例——扰乱使分子离子在碎裂之前完全平衡交换的氢原子。提出了一种使这些观察结果合理化并扩展先前建议的机
• [EN] DEUTERATED LURASIDONE<br/>[FR] LURASIDONE DEUTÉRÉE
  申请人：CONCERT PHARMACEUTICALS INC

  公开号：WO2018023009A1

  公开（公告）日：2018-02-01

  This invention relates to deuterated forms of hexahydro-4,7-methano-1H-isoindole-1,3(2H)-diones, and pharmaceutically acceptable salts thereof. In one aspect, the invention provides a compound of Formula (I): or a pharmaceutically acceptable salt thereof. This invention also provides compositions comprising a compound of this invention, including pharmaceutical compositions comprising the compound and a pharmaceutically acceptable carrier. This invention also provides the use of such compounds and compositions in methods of treating diseases and conditions that are beneficially treated by administering a compounds that modulates the activity of a receptor selected from the group consisting of central dopamine Type 2 (D2) receptor and serotonin Type 2 (5HT2A) receptor. Some exemplary embodiments include a method of treating a disease or condition selected from schizophrenia and depressive episodes associated with bipolar I disorder, the method comprising the step of administering to a subject in need thereof a pharmaceutically acceptable composition of the present invention.

  该发明涉及重氘化的六氢-4,7-甲基-1H-异吲哚-1,3(2H)-二酮及其药用盐。在一个方面，该发明提供了一种化合物的化学式(I)：或其药用盐。该发明还提供了包括该发明中的化合物的组合物，包括包含该化合物和药用载体的药物组合物。该发明还提供了在治疗通过给予调节中枢多巴胺2型（D2）受体和5-羟色胺2型（5HT2A）受体活性的化合物的方法中使用这些化合物和组合物。一些示例包括治疗精神分裂症和与I型双相情感障碍相关的抑郁发作的方法，该方法包括向有需要的受试者给予本发明的药用组合物。
• Secondary Deuterium Isotope Effect in an Electrophilic Aromatic Substitution - Protodesilylation of Trimethylphenylsilane
  作者：Ivanka Szele

  DOI：10.1002/hlca.19810640833

  日期：1981.12.16

  protodesilylation of trimethylphenylsilane and of [2,4,6-2H3]-trimethylphenylsilane by HCIO4, were measured in aqueous methanol (2:5, v/v) and the secondary deuterium isotope effect for the reaction was found to be kH/kD3 = 0.79. The magnitude of the observed isotope effect supports a mechanism in which the rate-determining step is the proton transfer from the hydronium ion to the silane to form a σ-intermediate

  为trimethylphenylsilane的protodesilylation和[2,4,6的反应速率2 ħ 3 ] -trimethylphenylsilane通过的HClO 4，测定在wässrige甲醇（2:5，V / V）和其中发现该反应的副氘同位素效应为k H / k D3 = 0.79。观察到的同位素效应的大小支持了一种机制，其中速率确定步骤是质子从水合氢离子转移到硅烷以形成σ中间体。
• Stringer, Michael B.; Underwood, Dennis J.; Bowie, John H., Canadian Journal of Chemistry, 1986, vol. 64, p. 764 - 768
  作者：Stringer, Michael B.、Underwood, Dennis J.、Bowie, John H.、Holmes, John L.、Mommers, Alexander A.、Szulejko, Jan E.

  DOI：——

  日期：——
• Inter- and intra-annular proton exchange in gaseous benzylbenzenium ions (protonated diphenylmethane)
  作者：Dietmar Kuck、Wolfgang Bather

  DOI：10.1002/oms.1210210802

  日期：1986.8

  AbstractTwo distinct proton exchange reactions occur in metastable gaseous benzylbenzenium ions, generated by isobutane chemical ionization of diphenylmethane and four deuterium‐labelled analogues. Whereas the proton ring‐walk at the benzenium moiety is fast giving rise to a completely random intraannular proton exchange, the interannular proton exchange is surprisingly slow and competes with the elimination of benzene. A kinetic isotope effect of kH/kD= 5 has been determined for the interannular proton transfer, and a particularly high energy barrier of 50–75 kJ mol−1 has been estimated. These observations are attributed to steric restrictions of the ring‐to‐ring proton transfer in benzylbenzenium ions and contrasted to the fast interannular proton exchange in the higher homologues.