<1,1,-13C>acetic anhydride | 17830-01-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: <1,1,-13C>acetic anhydride
• 英文别名: acetic anhydride-2,2'-13C2；(2-13C)acetic anhydride；[2,2'-¹³C]acetic acid anhydride；(2.2'-¹³C2)-Acetanhydrid；Acetic-2-13C acid, anhydride；acetyl acetate
• CAS: 17830-01-2
• 化学式: C₄H₆O₃
• 分子量: 104.068
• InChiKey: WFDIJRYMOXRFFG-ZDOIIHCHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  乙酸-2-13C 、 <1,1,-13C>acetic anhydride 在 磷化氢 、 溴 作用下， 以99%的产率得到溴乙酸-2-13C
  参考文献：
  名称：

  Biosynthesis of boromycin

  摘要：

  DOI：

  10.1021/jo00326a010
• 作为产物：
  描述：

  乙酸-2-13C 、 N,N'-二环己基碳二亚胺 以 二氯甲烷 为溶剂， 以90%的产率得到<1,1,-13C>acetic anhydride
  参考文献：
  名称：

  Biosynthesis of boromycin

  摘要：

  DOI：

  10.1021/jo00326a010

文献信息

• High resolution NMR spectroscopic studies on the metabolism and futile deacetylation of 4-hydroxyacetanilide (paracetamol) in the rat
  作者：Andrew W. Nicholls、Stephen Caddick、Ian D. Wilson、R.Duncan Farrant、John.C. Lindon、Jeremy K. Nicholson

  DOI：10.1016/0006-2952(95)98513-9

  日期：1995.4

  There was no significant difference between the level of futile deacetylation observed for the deuterated and 13C-labelled drug. Overall these data indicate a high level of deacetylation followed by reacetylation (i.e. futile deacetylation) prior to excretion of paracetamol via the nephrotoxic intermediate 4-aminophenol. The level of deacetylation is much higher than has previously been thought which

  合成扑热息痛（4-羟基乙酰苯胺，对乙酰氨基酚），乙酰基标记为C2H3（对乙酰氨基酚-C2H3），以25 mg / kg（N = 5）和40 mg / kg（N = 3）体重腹腔给药。还合成了乙酰基中具有13CH3的对乙酰氨基酚（扑热息痛-13CH3），并以40 mg / kg的剂量腹腔注射给大鼠（N = 3）。使用在给药后0-8、8-24、24-32和32-48小时收集的尿液的600MHz 1H和92.1MHz 2H NMR光谱法在大鼠中追踪2H标记的化合物的代谢和排泄。还使用给药后0-8、8-24和24-48小时收集的尿液的600MHz 1H NMR光谱法监测对乙酰氨基酚-13CH3的代谢。对于扑热息痛-C2H3，通过尿液回收的硫酸盐，葡萄糖醛酸和N-乙酰半胱氨酸代谢物的总回收量为25 mg / kg剂量的61.2 +/- 14.1％和61.4 +/- 8。40 mg / kg剂量的8％
• Examination of the aspirin acetylation site of human serum albumin by13C NMR spectroscopy
  作者：J. T. Gerig、K. E. Katz、J. D. Reinheimer、Glenn R. Sullivan、John D. Roberts

  DOI：10.1002/mrc.1270150210

  日期：1981.2

  AbstractHuman serum albumin has been specifically acetylated using aspirin in which the methyl carbon of the acetyl group was enriched to 90% 13C. A single resonance at 23.13 ppm downfield from tetramethylsilane was observed in 13C differences spectra obtained at both 25.2 and 45.3 MHz. Chemical shift studies of several model compounds suggest that this is the resonance position to be expected for an acetamide group exposed to solvent. The line width observed for the enriched methyl resonance is consistent with free rotation of the methyl group.
• BOTTO, ROBERT E., MACROMOLECULES, 21,(1988) N 5, 1246-1250
  作者：BOTTO, ROBERT E.

  DOI：——

  日期：——
• Rapid 3D NMR using the filter diagonalization method: application to oligosaccharides derivatized with 13C-labeled acetyl groups
  作者：Geoffrey S. Armstrong、Kristin E. Cano、Vladimir A. Mandelshtam、A.J. Shaka、Brad Bendiak

  DOI：10.1016/j.jmr.2004.06.002

  日期：2004.9

  Rapid 3D NMR spectroscopy of oligosaccharides having isotopically labeled acetyl "isotags" was made possible with high resolution in the indirect dimensions using the filter diagonalization method (FDM). A pulse sequence was designed for the optimal correlation of acetyl methyl protons, methyl carbons, and carbonyl carbons. The multi-dimensional nature of the FDM, coupled with the advantages of constant-time evolution periods, resulted in marked improvements over Fourier transform (FT) and mirror-image linear prediction (MI-LP) processing methods. The three methods were directly compared using identical data sets. A highly resolved 3D spectrum was achieved with the FDM using a very short experimental time (28 min). (C) 2004 Elsevier Inc. All rights reserved.
• Biosynthesis of boromycin
  作者：Tom S. S. Chen、Ching-Jer Chang、Heinz G. Floss

  DOI：10.1021/jo00326a010

  日期：1981.6