(15N)-sodium thiocyanate | 108025-40-7

• 分子结构分类: 有机化合物
• 英文名称: (15N)-sodium thiocyanate
• 英文别名: sodium <15N>thiocyanate；(¹⁵N)-sodium thiocyanate；sodium [15N]thiocyanate
• CAS: 108025-40-7
• 化学式: CNS*Na
• 分子量: 82.0668
• InChiKey: VGTPCRGMBIAPIM-CGOMOMTCSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.98
• 重原子数：
  4.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  23.79
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (15N)-sodium thiocyanate 、 DL-<3,3,5,5-(2)H4,5-amino-(15)N>-2,5-diamino-4-oxopentanoic acid dideuteriochloride 在 sodium acetate 作用下， 生成 DL-2'-mercapto-<3,3,5'-(2)H3,1',3'-(15)N2>histidine
  参考文献：
  名称：

  Furuta, Takashi; Katayama, Motofusa; Shibasaki, Hiromi, Journal of the Chemical Society. Perkin transactions I, 1992, # 13, p. 1643 - 1648

  摘要：

  DOI：

文献信息

• 1H,13C and15N NMR studies of13C and15N labeled 2-methylthiooxazoline derivatives of pentoses and hexoses. Stereoelectronic effects on chemical shifts and mass fragmentation pathways
  作者：Robert M. Davidson、Gary D. Byrd、Edward White、V Samm、A. Margolis、Bruce Coxon

  DOI：10.1002/mrc.1260241102

  日期：1986.11

  A facile synthesis of 2‐methylthio‐(glyco)oxazoline derivatives has been developed which involves methylation of 2‐thiono‐(glyco)oxazolidines prepared by condensation of aldoses with thiocyanate ion. The synthesis has been applied to the preparation of six 2‐methylthiooxazoline derivatives in the pentose series and six derivatives in the hexose series. For several sugars, both pyranoid and furanoid

  2-甲硫基-(糖基)恶唑啉衍生物的简便合成已被开发出来，涉及通过醛糖与硫氰酸根离子缩合制备的2-硫基-(糖基)恶唑烷的甲基化。该合成已应用于制备六种戊糖系列2-甲基硫代恶唑啉衍生物和六种己糖系列衍生物。对于几种糖，吡喃和呋喃两种形式都被分离出来，使用 13C 或 15N 标记的硫氰酸盐产生 2-13C 标记或 3-15N 标记的衍生物。产物的结构已通过 1H、13C 和 15N NMR 光谱以及电子撞击和场解吸质谱进行了研究。多核化学位移相关性和碎裂途径分析促进了 2-甲硫基-(糖)恶唑啉衍生物中环大小的分配。
• Kristallstrukturen, Normalkoordinatenanalysen und15N-NMRund77Se-NMR-Verschiebungen vontrans-[OsO2(NCO)4]2-,trans-[OsO2(NCS)4]2- undtrans-[OsO2(SeCN)4]2-
  作者：M. Stumme、W. Preetz

  DOI：10.1002/(sici)1521-3749(200006)626:6<1367::aid-zaac1367>3.0.co;2-y

  日期：2000.6

  Einkristallen von (Ph3PNPPh3)2[OsO2(NCO)4] (1) (orthorhombisch, Raumgruppe Pbca, a = 19,278(3), b = 16,674(4), c = 19,982(2) A, Z = 4), trans-(n-Bu4N)2[OsO2(NCS)4] (2) (triklin, Raumgruppe P1, a = 12,728(3), b = 12,953(3), c = 16,255(6) A, α = 97,39(4), β = 105,62(2), γ = 95,25(3)°, Z = 2) und trans-(n-Bu4N)2[OsO2(SeCN)4] (3) (tetragonal, Raumgruppe I4/m, a = 13,406(2), c = 12,871(1) A, Z = 2) sind Rontgenstrukturuntersuchungen

  Einkristallen von (Ph3PNPPh3)2[OsO2(NCO)4] (1) (orthorhombisch, Raumgruppe Pbca, a = 19,278(3), b = 16,674(4), c = 19,982(2) A, Z = 4), trans-(n-Bu4N)2[OsO2(NCS)4] (2) (triklin, Raumgruppe P1, a = 12,728(3), b = 12,953(3), c = 16,255(6) A, α = 97, 39(4), β = 105,62(2), γ = 95,25(3)°, Z = 2) 和反式-(n-Bu4N)2[OsO2(SeCN)4] (3)（四方， Raumgruppe I4/m, a = 13,406(2), c = 12,871(1) A, Z = 2) sind Rontgenstrukturuntersuchungen
• The 15N induced isotope shift as an effective tool for the structure elucidation of 2,4 and 2,5 di-substituted thiazoles
  作者：Tatiana Guzzo、Andrea Aramini、Samuele Lillini、Ridvan Nepravishta、Maurizio Paci、Alessandra Topai

  DOI：10.1016/j.tetlet.2015.05.084

  日期：2015.7

  N-15 isotope effects have been used for structural elucidation of the di-substituted thiazole 1-DFL 23805, a novel and potent dual CXCR1/CXCR2 inhibitor, developed by Dompe within the MedChem program. The compound and its N-15 isotopologue have been synthesized according to the same proprietary procedure. The H-1 and C-13 NMR spectra have been measured. The isotope effects on chemical shifts and on coupling constants have been studied in detail. The collected data highlight a new perspective on the elucidation of disubstituted thiazole system, as only very few reference data have been published so far. All the results are consistent with the 2,4 regioisomery assignment. (C) 2015 Elsevier Ltd. All rights reserved.
• Drach, B. S.; Popovich, T. P.; Kalinin, V. N., Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 640 - 647
  作者：Drach, B. S.、Popovich, T. P.、Kalinin, V. N.、Kisilenko, A. A.、Soifer, G. B.、Gordeev, A. D.

  DOI：——

  日期：——
• Preetz, W.; Braack, P.; Harder, K., Zeitschrift fur Anorganische und Allgemeine Chemie
  作者：Preetz, W.、Braack, P.、Harder, K.、Peters, G.

  DOI：——

  日期：——