2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)-cyclohexanone

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)-cyclohexanone
• 英文别名: 2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)cyclohexanone；2,4-diacetyl-5-hydroxy-5-methyl-3-(3-pyridinyl)cyclohexanone；2,4-diacetyl-5-hydroxy-5-methyl-3-[3]pyridyl-cyclohexanone；2,4-Diacetyl-5-hydroxy-5-methyl-3-[3]pyridyl-cyclohexanon；4,6-Diacetyl-3-hydroxy-3-methyl-5-(β-pyridyl)-cyclohexanon；2,4-Diacetyl-5-hydroxy-5-methyl-3-(pyrid-3-yl)cyclohexanone；2,4-diacetyl-5-hydroxy-5-methyl-3-pyridin-3-ylcyclohexan-1-one
• 化学式: C₁₆H₁₉NO₄
• 分子量: 289.331
• InChiKey: ZJZDWFLRWJXMLK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  84.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)-cyclohexanone 在 potassium hydroxide 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.75h， 生成 7-acetyl-3-benzylthio-5,6,7,8-tetrahydro-6-hydroxy-1,6-dimethyl-8-(pyridin-3-yl)isoquinoline-4-carbonitrile
  参考文献：
  名称：

  Synthesis of 7-acetyl-2,3,5,6,7,8-hexahydro-6-hydroxy-1,6-dimethyl-3-thioxo-8-phenyl(heteryl)isoquinoline-4-carbonitriles Based on 2,4-Diacetyl-5-hydroxy-5-methyl-3-phenyl(heteryl)cyclohexanones

  摘要：

  7-Acetyl-2,3,5,6,7,8-hexahydro-6-hydroxy-1,6-dimethyl-3-thioxo-8-phenyl(heteryl)isoquinoline-4-carbonitriles were obtained by reaction of 2,4-diacetyl-5-hydroxy-5-methyl-3-phenyl(heteryl)cyclohexanones with cyanothioacetamide. Structure of 7-acetyl-5,6,7,8-tetrahydro-6-hydroxy-1,6-dimethyl-3-methylthio-8-phenylisoquinoline-4-carbonitrile was proved by X-ray diffraction method.

  DOI：

  10.1134/s1070363210100257
• 作为产物：
  描述：

  3-吡啶甲醛 、 乙酰丙酮 在 哌啶 、 乙醇 作用下， 生成 2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)-cyclohexanone
  参考文献：
  名称：

  Bis-(β-diketones). II. The Synthesis and Spectra of Compounds of the Type [(RCO)R″COCH]₂CHR”^1,2

  摘要：

  DOI：

  10.1021/ja01554a068

文献信息

• Synthesis of partially hydrogenated isoquinoline derivatives by condensation of 2,4-diacetyl-3-aryl(hetaryl)-5-hydroxy-5-methylcyclohexanones with malononitrile and its dimer and a study of their alkylation
  作者：Vladimir D. Dyachenko、Svetlana M. Sukach、Aleksandr D. Dyachenko

  DOI：10.1007/s10593-015-1658-9

  日期：2015.1

  New derivatives of partially hydrogenated isoquinolines were obtained by condensation of 2,4-diacetyl-3-aryl(hetaryl)-5-hydroxy-5-methylcyclohexanones with malononitrile and its dimer, 2-amino-1,1,3-tricyano-1-propene, and alkylation reactions of the obtained compounds were studied.

  通过2,4-二乙酰基-3-芳基（杂芳基）-5-羟基-5-甲基环己酮与丙二腈及其二聚体2-氨基-1,1,3-三丁烷-1的缩合反应获得部分氢化的异喹啉的新衍生物。 -丙烯，和获得的化合物的烷基化反应进行了研究。
• Self-assembly of 1D mixed-metal tubular network with coordination bonds through the interconnection of organometallic metallamacrocycles by Ag(i) centers
  作者：Guo-Liang Wang、Yue-Jian Lin、Guo-Xin Jin

  DOI：10.1039/c1dt10245a

  日期：——

  The combination of a ditopic ligand containing a functional “third site” as a bridge and organometallic half-sandwich iridium unit Cp*Ir as the corner leads to the formation of the tetranuclear metallamacrocycle 1, which is reacted with silver compound, resulting in the formation of mixed-metal infinitely tubular coordination network 2.

  含有功能性 "第三位点 "的二价配体作为桥，有机金属半夹心铱单元 Cp*Ir 作为角，二者结合形成四核金属大环 1，与银化合物反应后形成混合金属无限管状配位网络 2。
• Synthesis of 1H-pyrazolo[3,4-c]isoquinolin-1-ones by the condensation of cyclohexanone derivatives with 3-amino-1-phenyl-1H-pyrazol-5(4H)-one
  作者：V. D. Dyachenko、S. M. Sukach

  DOI：10.1134/s1070363212020211

  日期：2012.2

  The synthesis of 1H-pyrazolo[3,4-c]isoquinolin-1-ones was carried out by reacting 3-aryl(heteryl)-2,4-diacetyl-5-hydroxy-5-methylcyclohexanones with 3-amino-1-phenyl-1H-pyrazol-5(4H)-one. The structure of the 7-acetyl-2,4,6,7,8,9-hexahydro-8-hydroxy-5,8-dimethyl-2-phenyl-6-(fur-2-yl)-1H-pyrazolo[3,4-c]isoquinolin-1-one obtained was proved by X-ray diffraction analysis.
• Synthesis of 7-acetyl-8-aryl(hetaryl)- 6-hydroxy-1,6-dimethyl-3-selenoxo-2,3,5,6,7,8-hexahydroiso-quinoline-4-carbonitriles by the condensation of 2,4-diacetyl-3-aryl(hetaryl)- 5-hydroxy-5-methyl-cyclohexanones with cyanoselenoacetamide
  作者：V. D. Dyachenko、S. M. Sukach

  DOI：10.1007/s10593-011-0693-4

  日期：2011.3

  7-Acetyl-8-aryl(hetaryl)-6-hydroxy-1,6-dimethyl-3-selenoxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitriles have been obtained by the condensation of 2,4-diacetyl-3-aryl(hetaryl)-5-hydroxy-5-methylcyclohexanones with cyanoselenoacetamide.
• Multicomponent synthesis of 3-(alkylsulfanyl)-8-aryl(hetaryl)-7-acetyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles
  作者：S. M. Sukach、V. D. Dyachenko

  DOI：10.1134/s1070428015070210

  日期：2015.7

  Multicomponent condensation of 3-aryl(hetaryl)-2,4-diacetyl-5-hydroxy-5-methylcyclohexanones with 2-cyanoethanethioamide and alkylating agents in the presence of morpholine afforded 3-(alkylsulfanyl)-8-aryl(hetaryl)-7-acetyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles, 1-[1-amino-6-aryl(hetaryl)-8-hydroxy-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-7-yl]ethanones, and 3,3'-[ethane-1,2-diylbis( sulfanediyl)]bis[7-acetyl-6-hydroxy-1,6-dimethyl-8-(furan-2-yl)-5,6,7,8-tetrahydroisoquinolin-4-carbonitrile].