¹³C₂-ethynylbenzene | 263012-32-4

• 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: ¹³C₂-ethynylbenzene
• 英文别名: Ethynylbenzene-13C2；(1,2-13C2)ethynylbenzene
• CAS: 263012-32-4
• 化学式: C₈H₆
• 分子量: 104.114
• InChiKey: UEXCJVNBTNXOEH-ZDOIIHCHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  8
• 可旋转键数：
  1
• 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：

  ¹³C₂-ethynylbenzene 在 正丁基锂 作用下， 以 正己烷 、 正戊烷 为溶剂， 以86%的产率得到
  参考文献：
  名称：

  通过涉及两个 [1,1.5] 铼移位和远程炔基碳偶联的过程的铼炔基卡宾配合物的二聚化

  摘要：

  DOI：

  10.1021/ja9945010
• 作为产物：
  描述：

  碘苯 、 乙炔 在 正丁基锂 、 四(三苯基膦)钯 、 zinc dibromide 作用下， 以 正己烷 、 四氢呋喃 为溶剂， 反应 2.0h， 以18%的产率得到¹³C₂-ethynylbenzene
  参考文献：
  名称：

  通过涉及两个 [1,1.5] 铼移位和远程炔基碳偶联的过程的铼炔基卡宾配合物的二聚化

  摘要：

  DOI：

  10.1021/ja9945010

文献信息

• Synthesis and Reactivity of a Ruthenium(III) Bis(anilide) Dimer by Oxidative Addition of an N,N‘-Disubstituted Hydrazine
  作者：Jessica M. Hoover、Antonio DiPasquale、James M. Mayer、Forrest E. Michael

  DOI：10.1021/om0700462

  日期：2007.7.1

  ligands of 1a. Complex 1a shows slow exchange of the anilide ligands with toluidine (H2NTol) by NMR spectroscopy and is unreactive toward methanol, triethylphosphine, styrene, and phenylacetylene. The addition of silver triflate and phenylacetylene to 1a leads to a new species, assigned as the acetylene complex [Cp*Ru(μ-NHPh)}2(μ-η2:η2-PhC⋮CH)](OTf)2 (6a).

  当（Cp * RuCl）4与1,2-二苯肼在苯中反应时，形成Ru III双（苯胺）二聚体[Cp * RuCl（μ-NHPh）] 2（1a）。X射线晶体结构显示具有平面Ru 2 N 2核的中心对称（C i）二聚体。（Cp * RuCl）4与PhNHNHPh和TolNHNHTol的混合物反应，仅得到同二聚体1a和[Cp * RuCl（μ - NHTol）] 2（Tol =对甲苯基）。缺乏交叉表明肼的N-N键的裂解是分子内过程。在乙腈等极性溶剂中，Ci二聚体1a异构化为C 2 v异构体1b，其中苯胺基取代基在Ru 2 N 2核上为顺式。两种异构体似乎都是合成的动力学产物，但在苯溶剂中1b异构化为1a。在1a存在的情况下，1,2-二苯肼歧化成偶氮苯和苯胺，标记研究表明，这种情况发生时没有1a的苯胺基配体参与。配合物1a显示苯胺配体与甲苯胺（H 2NMR光谱法分析，对甲醇，三乙基膦，苯乙烯和苯乙炔不
• Double addition of phenylacetylene onto the mixed bridge phosphinito–phosphanido Pt(<scp>i</scp>) complex [(PHCy₂)Pt(μ-PCy₂){κ²<i>P</i>,<i>O</i>-μ-P(O)Cy₂}Pt(PHCy₂)](<i>Pt–Pt</i>)
  作者：Stefano Todisco、Mario Latronico、Vito Gallo、Nazzareno Re、Alessandro Marrone、Iogann Tolbatov、Piero Mastrorilli

  DOI：10.1039/d0dt00923g

  日期：——

  [(PHCy2)(η1-PhC[triple bond, length as m-dash]C)Pt1(μ-PCy2)Pt2(PHCy2)κP-P(OH)Cy2}](Pt-Pt) (5) featuring an intramolecular π-type hydrogen bond between the POH and the C[triple bond, length as m-dash]C triple bond; fast reaction of 5 with a second molecule of phenylacetylene results in the oxidative addition of the terminal C-H bond of the second alkyne to Pt1 that, after rearrangements, leads to 4. When

  双核膦膦桥接复合物[（PHCy2）Pt（μ-PCy2）κ2P，O-μ-P（O）Cy2} Pt（PHCy2）]（Pt-Pt）（1）与苯乙炔的反应得到η1-烯基-μ，η1：η2-炔基络合物[（η1-反式-（Ph）HC [双键，长度为m-CH）（PHCy2）Pt（μ-PCy2）（μ，η1：η2-PhC[三键，长度为m-破折号] C）Pt κP-P（O）Cy2}（PHCy2）]（4）在两者之间显示一个σ键合的2-苯基乙烯基配体和一个炔基（μ-κCα：η2）桥铂原子。配合物4表现为分两个步骤形成：首先，苯乙炔的第一个分子的攻击得到σ-乙炔配合物[（PHCy2）（η1-PhC[三键，长度为m-dashC] Pt1（μ- PCy2）Pt2（PHCy2）κP-P（OH）Cy2}]（Pt-Pt）（5）在POH和C三键之间具有分子内π型氢键，长度为m-破折号C键; 5与第二个苯乙炔分子的快速反应导致第二
• CONTRAST AGENTS BASED ON LONG-LIVED NUCLEAR SINGLET STATES AND RELATED METHODS
  申请人：Duke University

  公开号：US20150064113A1

  公开（公告）日：2015-03-05

  Methods are described for preparing magnetic resonance imaging (MRI) and/or magnetic resonance spectroscopy contrast agents where the contrast agents are prepared from precursor molecules having at least four non-zero-spin nuclei that form two pairs of chemically equivalent or effectively equivalent nuclei, e.g., diphenylacetylene or diethyl oxalate. The precursor molecule is hyperpolarized and a sequence of one or more radiofrequency pulses is applied to transfer spin state population between the first and second pair of nuclei, thereby providing a non-equilibrium single state nuclear spin population. To detect the contrast agent, another sequence of one or more radiofrequency pulses is applied to transfer singlet order to polarization. No transformation of the molecular structure of the contrast agent is necessary for detection. Also described are methods of imaging targets using the contrast agents.

  本文描述了制备磁共振成像（MRI）和/或磁共振波谱学对比剂的方法，其中对比剂是由至少四个非零自旋核形成的前体分子制备而成，这些核形成两对化学等价或有效等价的核，例如二苯乙炔或草酸二乙酯。前体分子被超极化，然后应用一个或多个无线电频率脉冲序列来在第一对核和第二对核之间转移自旋状态，从而提供非平衡单态核自旋种群。为了检测对比剂，另一个或多个无线电频率脉冲序列被应用来将单态序转移到极化。不需要对比剂的分子结构进行转换以进行检测。还描述了使用对比剂成像目标的方法。
• Poulton, Jason T.; Sigalas, Michael P.; Eisenstein, Odile, Inorganic Chemistry, 1993, vol. 32, # 24, p. 5490 - 5501
  作者：Poulton, Jason T.、Sigalas, Michael P.、Eisenstein, Odile、Caulton, Kenneth G.

  DOI：——

  日期：——
• Storage of Hydrogen Spin Polarization in Long-Lived ¹³C₂ Singlet Order and Implications for Hyperpolarized Magnetic Resonance Imaging
  作者：Yesu Feng、Thomas Theis、Xiaofei Liang、Qiu Wang、Pei Zhou、Warren S. Warren

  DOI：10.1021/ja404936p

  日期：2013.7.3

  Hyperpolarized magnetic resonance imaging (MRI) is a powerful technique enabling real-time monitoring of metabolites at concentration levels not accessible by standard MRI techniques. A considerable challenge this technique faces is the T-1 decay of the hyperpolarization upon injection into the system under study. Here we show that A(n)A'nXX' spin systems such as C-13(2)-1,2-diphenylacetylene (C-13(2)-DPA) sustain long-lived polarization for both C-13 and H-1 spins with decay constants of almost 4.5 min at high magnetic fields of up to 16.44 T without spin-locking; the T-1 of proton polarization is only 3.8 s. Therefore, storage of the proton polarization in a C-13(2)-singlet state causes a 69-fold extension of the spin lifetime. Notably, this extension is demonstrated with proton-only pulse sequences, which can be readily implemented on standard clinical scanners.