α,γ-Diacetyl-glutaconsaeure-diethylester | 71043-36-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: α,γ-Diacetyl-glutaconsaeure-diethylester
• 英文别名: diethyl 2,4-diacetylpent-2-enedioate
• CAS: 71043-36-2
• 化学式: C₁₃H₁₈O₆
• 分子量: 270.282
• InChiKey: AHENCOZBNMRQBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.83
• 重原子数：
  19.0
• 可旋转键数：
  7.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  86.74
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  α,γ-Diacetyl-glutaconsaeure-diethylester 在 sodium 作用下， 以 乙醇 为溶剂， 生成 4-hydroxy-6-methyl-isophthalic acid-1-ethyl ester
  参考文献：
  名称：

  Crombie,L. et al., Journal of the Chemical Society. Perkin transactions I, 1979, p. 464 - 471

  摘要：

  DOI：
• 作为产物：
  描述：

  sodium diethylmalonate 、 2-乙氧亚甲基乙酰乙酸乙酯 在 乙醇 作用下， 生成 α,γ-Diacetyl-glutaconsaeure-diethylester
  参考文献：
  名称：

  Urushibara, Bulletin of the Chemical Society of Japan, 1930, vol. 5, p. 110,113, 115

  摘要：

  DOI：

文献信息

• Polyketo-enols and chelates. Part I. The formation and constitution of xanthophanic enol and the xanthyrones
  作者：L. Crombie、D. E. Games、M. H. Knight

  DOI：10.1039/j39670000757

  日期：——

  A new structure is proposed, on the basis of spectroscopic and chemical evidence, for the yellow compound diethyl xanthophanic enol formed when ethyl sodioacetoacetate and ethyl ethoxymethyleneacetoacetate are heated together. A mechanism of formation is outlined and supported. The new information is used to prepare various compounds of the xanthyrone class and two of these, 3,3′,3′,5-tetra-acetyl

  根据光谱和化学证据，提出了一种新结构，该结构是将乙二乙酸乙酸乙酯和乙氧基亚甲基乙酰乙酸乙酯一起加热时形成的黄色化合物二乙基黄体烯醇。概述并支持了形成机制。新的信息可用于制备各种an吨酮类化合物，其中3,3'，3'，5-四乙酰基-6-丙烯基-α-吡喃酮和3'-乙酰基-3,3'中的两个5-三乙氧基羰基-6-丙烯基-α-吡喃酮使结构上的竞争者被打折。
• Polyketo-enols and chelates. Part IV. The by-product in the xanthophanic–glaucophanic enol reaction: 2-acetyl-4,7-alkoxycarbonyl-1,6-dimethylnaphthalane
  作者：L. Crombie、D. E. Games、M. H. Knight

  DOI：10.1039/j39670000777

  日期：——

  The by-product described in the title is shown to be 2-acetyl-4,7-diethoxycarbonyl-1,6-dimethylnaphthalene by hydrolysis and decarboxylation to 2-acetyl-1,6-dimethylnaphthalene. Since the 1,6-relationship of the methyls is known the acetyl was degraded to a methyl group via a haloform reaction, metal hydride reduction, and hydrogenolysis. The product was shown to be 1,2,6-trimethylnaphthalene by side-chain

  通过水解和脱羧成2-乙酰基-1,6-二甲基萘，标题中所述的副产物显示为2-乙酰基-4,7-二乙氧基羰基-1,6-二甲基萘。因为已知甲基的1，6-关系，所以乙酰基通过卤仿反应，金属氢化物还原和氢解被降解为甲基。通过侧链三溴化显示产物为1,2,6-三甲基萘，得到1,2,6-三溴甲基萘，与真实样品相同，与1,4,6-三溴甲基萘不同。考虑萘的来源。
• A micelle inhibition model for the bioavailability of polycyclic aromatic hydrocarbons in aquatic systems
  作者：Seok S. Park、Jae-Woo Park、Christopher Uchrin、Marcos A. Cheney

  DOI：10.1002/etc.5620211230

  日期：2002.12

  these results, we also propose a micelle inhibition factor for bioconcentration that is a function of the surfactant concentration, critical micelle concentration, and partition coefficient of hydrophobic compounds between water and micelle. Knowledge of these parameters may improve understanding of the partitioning of PAHs into organisms in the presence of surfactants.

  开发了一个数学模型来量化胶束抑制对水生系统中疏水性有机化合物的生物利用度的影响。该模型基于三室动态系统，其中疏水化合物被生物体吸收和消除，水和胶束之间达到平衡分配。该模型已根据在表面活性剂 (Tween 80) 存在下萘、蒽和氯在淡水贻贝 (Ellipto complanata) 的鳃中的生物累积的体外研究数据进行了验证。模型预测与所有三种化学品的实验结果一致。进行敏感性分析以检查模型对表面活性剂参数的响应。从模型来看，我们推导出水生表面活性剂系统中的生物浓缩因子方程，以预测水生生物中多环芳烃 (PAH) 的最大浓度。根据这些结果，我们还提出了一种生物浓缩胶束抑制因子，它是表面活性剂浓度、临界胶束浓度和疏水化合物在水和胶束之间的分配系数的函数。了解这些参数可以提高对在表面活性剂存在下 PAHs 分配到生物体中的理解。和疏水化合物在水和胶束之间的分配系数。了解这些参数可以提高对在表面活性剂存在下
• Claisen, Justus Liebigs Annalen der Chemie, 1897, vol. 297, p. 57
  作者：Claisen

  DOI：——

  日期：——
• Triple Marker Screening for Trisomy 21, Trisomy 18 and Open Neural Tube Defects in Singleton Pregnancies of Native Japanese Pregnant Women
  作者：Takekazu Onda、Tadao Tanaka、Koyo Yoshida、Yasushi Nakamura、Ryuichi Kudo、Hiroyuki Yamamoto、Akira Sato、Kaoru Yanagida、Yasushi Takai、Hiraku Uemura、Kazuhiko Hoshi、Yukihito Fukada、Yoshiaki Miyake、Miyako Ohnishi、Tsuyoshi Kaneoka、Yasuo Makino、Yuji Murata、Toru Kanzaki、Hideharu Kanzaki、Takashi Osaki、Toshihiro Aono、Kazuhisa Maeda、Sachio Ogita、Seiichi Yamamasu、Takeshi Aso、Yasufumi Shimizu、Toshihiko Izutsu、Tomohiko Kudo、Takashi Okai、Masato Sakai、Toshirou Hashimoto、Noboru Matsuzaki、Michihiro Kitagawa、Haruhiko Sago、Robert E. Grier、Faye Myrick

  DOI：10.1111/j.1447-0756.2000.tb01355.x

  日期：2000.12

  AbstractObjective: To report the results of prenatal triple marker screening on a population of Japanese pregnant women.Methods: From April 1994 through March 1999, a total of 32,925 native Japanese women with singleton pregnancies requested a triple marker‐screening test. Multiples of the median values for 3 markers and individual risks for each patient were calculated following adjustment for the Japanese weight correction factor. The risk cut‐off values used for Down syndrome (T21), open spina bifida (OSB) and trisomy 18 (T18) were 1:295, 1:290, and 1:100, respectively. Follow‐up information was collected postpartum and statistically analyzed.Results: Detection rates (DR) of T21 for women less than 35 years, over 35 years and overall were 58, 94, and 83%, respectively. DR of T18 for women less than 35 years, over 35 years and overall were 75, 79, and 79%, respectively. DR of open neural tube defects (ONTD) was 100%.Conclusions: The first cumulative data of an intervention program and prospective follow‐up studies in Japan have proven to be similar to other published reports. Individual risk values were calculated for each pregnancy for T21, T18 and ONTD. This screening program is more effective than age‐dependent screening for detecting T21, T18 and ONTD pregnancies.