1-Cyclohexyl-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one | 76608-48-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-Cyclohexyl-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one
• 英文别名: 1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
• CAS: 76608-48-5
• 化学式: C₁₅H₂₃N₃O
• 分子量: 261.36
• InChiKey: LVNLYKURNBAIBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  47.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-Cyclohexyl-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one 、 硼氢化钠 在 碳酸氢钠 、 Sodium sulfate-III 、 petroleum ether 作用下， 以 甲醇 为溶剂， 以14.5 g (55% of theory) of 1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-pent-1-en-3-ol of melting point 131° C. were obtained的产率得到(Z)-1-环己基-4,4-二甲基-2-(1,2,4-三唑-1-基)戊-1-烯-3-醇
  参考文献：
  名称：

  Synergistic compositions for inhibiting plant growth

  摘要：

  一种植物生长抑制组合物，包括##STR1##其中各基团的定义如下。

  公开号：

  US04911750A1
• 作为产物：
  描述：

  4,4-Dimethyl-1-dimethylamino-2-(1,2,4-triazol-1-yl)-pent-1-en-3-one 、 环己基溴化镁 、 水 、 盐酸 以 乙醚 为溶剂， 反应 1.5h， 以10.8 g (83% of theory) of 1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-pent-1-en-3-one of refractive index nD20 1.5003 were obtained的产率得到1-Cyclohexyl-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one
  参考文献：
  名称：

  Process for the preparation of azolyl-vinyl ketones

  摘要：

  式为##STR1##的一种氮杂环-烯丙酮，其中Y为N或CH，R1和R2为不同的有机基团，可通过将式为##STR2##的新型酮-烯胺与式为Z-R2的有机金属化合物反应而制备，其中Z代表卤-Mg或碱金属或LiCuR2，Hal代表卤素，在溶剂存在下。最终产物中有些已知，具有杀菌活性。

  公开号：

  US04380628A1

文献信息

• 1-Vinyltriazole compounds and plant growth and fungicidal compositions
  申请人：Bayer Aktiengesellschaft

  公开号：US04647302A1

  公开（公告）日：1987-03-03

  1-Vinyltriazole compounds of the formula ##STR1## wherein R.sup.1 is alkyl, substituted alkyl, cycloalkyl, aryl or substituted aryl; R.sup.2 is alkyl; R.sup.3 is alkyl, cycloalkyl, cycloalkenyl, substituted cycloalkenyl, alkenyl, aryl or substituted aryl; or R.sup.2 and R.sup.3, together with the carbon to which they are bonded, represent cycloalkenyl, substituted cycloalkenyl, cycloalkyl or substituted cycloalkyl; X is the group ##STR2## or, alternatively, X may represent a keto group provided that when X is a keto group R.sup.1 is alkyl, substituted alkyl, cycloalkyl, or substituted cycloalkyl; R.sup.4 is hydrogen, alkyl, aralkyl, substituted aralkyl, acyl, carbamoyl or substituted carbamoyl; R.sup.5 is hydrogen, alkyl, aralkyl or substituted aralkyl; and acid addition salts and metal salt complexes thereof; are outstandingly effective plant growth regulants and as fungicides.

  化合物的结构式为##STR1## 其中R.sup.1是烷基，取代烷基，环烷基，芳基或取代芳基; R.sup.2是烷基; R.sup.3是烷基，环烷基，环烯基，取代环烯基，烯基，芳基或取代芳基; 或者R.sup.2和R.sup.3与它们所连接的碳一起表示环烯基，取代环烯基，环烷基或取代环烷基; X是##STR2## 或者，X可以表示酮基，前提是当X是酮基时，R.sup.1是烷基，取代烷基，环烷基或取代环烷基; R.sup.4是氢，烷基，芳基烷基，取代芳基烷基，酰基，氨基酰或取代氨基酰; R.sup.5是氢，烷基，芳基烷基或取代芳基烷基; 它们的酸加成盐和金属盐配合物是杰出的植物生长调节剂和杀菌剂。
• Process for the preparation of the (-)-antipode of
  申请人：Bayer Aktiengesellschaft

  公开号：US04950767A1

  公开（公告）日：1990-08-21

  A process for the preparation of an optically active proline derivative of the formula ##STR1## in which R.sup.1 is alkyl, phenyl or benzyl, or an acid addition salt thereof, comprising reacting an S-proline ester of the formula ##STR2## in which R.sup.2 is alkyl with 1 to 4 carbon atoms, in a first stage with benzyl chloroformate of the formula ##STR3## in the presence of an acid-binding agent and in the presence of a diluent, thereby to produce an ester with the S-configuration on the asymmetrically substituted carbon atom, of the formula ##STR4## reacting such ester in a second stage with a Grignard compound of the formula R.sup.1 --Mg X in which X is chlorine, bromine or iodine, in the presence of a diluent, thereby to produce an S-proline derivative of the formula ##STR5## and reacting such S-proline derivative in a third stage with hydrogen in the presence of a catalyst, a diluent, and optionally an acid. The end product is new.

  一种制备光学活性脯氨酸衍生物的方法，其化学式为##STR1##其中R.sup.1是烷基、苯基或苄基，或其酸加成盐，包括以下步骤：在第一阶段中，在存在酸中和存在稀释剂的情况下，将R.sup.2为碳数为1到4的烷基的S-脯氨酸酯与化学式为##STR3##的苄基氯甲酸酯反应，从而产生具有不对称取代碳原子上S-构型的酯，其化学式为##STR4##在第二阶段中，在存在稀释剂的情况下，将该酯与化学式为R.sup.1--MgX的Grignard试剂（其中X为氯、溴或碘）反应，从而产生化学式为##STR5##的S-脯氨酸衍生物，在第三阶段中，在存在催化剂、稀释剂和可选酸的情况下，将该S-脯氨酸衍生物与氢气反应。该终产物为新化合物。
• 1-vinyltriazole compounds and plant growth and fungicidal compositions
  申请人：Bayer Aktiengesellschaft

  公开号：US04749405A1

  公开（公告）日：1988-06-07

  1-Vinyltriazole compounds of the formula ##STR1## wherein R.sup.1 is alkyl, substituted alkyl, cycloalkyl, aryl or substituted aryl; R.sup.2 is alkyl; R.sup.3 is alkyl, cycloalkyl, cycloalkenyl, substituted cycloalkenyl, alkenyl, aryl or substituted aryl; or R.sup.2 and R.sup.3, together with the carbon to which they are bonded, represent cycloalkenyl, substituted cycloalkenyl, cycloalkyl or substituted cycloalkyl; is the group ##STR2## or, alternatively, X may represent a keto group provided that when X is a keto group, R.sup.1 is alkyl, substituted alkyl, cycloalkyl, or substituted cycloalkyl; R.sup.4 is hydrogen, alkyl, aralkyl, substituted aralkyl, acyl, carbamoyl or substituted carbamoyl; R.sup.5 is hydrogen, alkyl, aralkyl or substituted aralkyl; and acid addition salts and metal salt complexes thereof; are outstandingly effective plant growth regulants and as fungicides.

  公式为##STR1##的乙烯基三唑化合物，其中R.sup.1为烷基，取代烷基，环烷基，芳基或取代芳基; R.sup.2为烷基; R.sup.3为烷基，环烷基，环烯基，取代环烯基，烯基，芳基或取代芳基; 或R.sup.2和R.sup.3与它们所结合的碳一起，表示环烯基，取代环烯基，环烷基或取代环烷基; 为##STR2##或者，替代地，X可以表示酮基，只要当X是酮基时，R.sup.1为烷基，取代烷基，环烷基或取代环烷基; R.sup.4为氢，烷基，芳基烷基，取代芳基烷基，酰基，氨基甲酰或取代氨基甲酰; R.sup.5为氢，烷基，芳基烷基或取代芳基烷基; 以及其酸加成盐和金属盐络合物; 是优异的植物生长调节剂和杀菌剂。
• 1-vinyltraiazole compounds and plant growth and fungicidal composition
  申请人：Bayer Aktiengesellschaft

  公开号：US04743293A1

  公开（公告）日：1988-05-10

  1-Vinyltriazole compounds of the formula ##STR1## wherein R.sup.1 is alkyl, substituted alkyl, cycloalkyl, aryl or substituted aryl; R.sup.2 is alkyl; R.sup.3 is alkyl, cycloalkyl, cycloalkenyl, substituted cycloalkenyl, alkenyl, aryl or substituted aryl; or R.sup.2 and R.sup.3, together with the carbon to which they are bonded, represent cycloalkenyl, substituted cycloalkenyl, cycloalkyl or substituted cycloalkyl; X is the group ##STR2## or, alternatively, X may represent a keto group provided that when X is a keto group, R.sup.1 is alkyl, substituted alkyl, cycloalkyl, or substituted cycloalkyl; R.sup.4 is hydrogen, alkyl, aralkyl, substituted aralkyl, acyl, carbamoyl or substituted carbamoyl; R.sup.5 is hydrogen, alkyl, aralkyl or substituted aralkyl; and acid addition salts and metal salt complexes thereof; are outstandingly effective plant growth regulants and as fungicides.

  公式为##STR1##的乙烯基三唑化合物，其中R.sup.1是烷基，取代烷基，环烷基，芳基或取代芳基；R.sup.2是烷基；R.sup.3是烷基，环烷基，环烯基，取代环烯基，烯基，芳基或取代芳基；或R.sup.2和R.sup.3与它们所连接的碳一起，表示环烯基，取代环烯基，环烷基或取代环烷基；X是##STR2##的基团；或者，X可以表示酮基，前提是当X是酮基时，R.sup.1是烷基，取代烷基，环烷基或取代环烷基；R.sup.4是氢，烷基，芳基烷基，取代芳基烷基，酰基，氨基甲酰或取代氨基甲酰；R.sup.5是氢，烷基，芳基烷基或取代芳基烷基；以及它们的酸加成盐和金属盐配合物；是出色的植物生长调节剂和杀菌剂。
• Process for the preparation of the (+)-antipode of
  申请人：Bayer Aktiengesellschaft

  公开号：US04789746A1

  公开（公告）日：1988-12-06

  A process for the preparation of the (+)-antipode of (E)-1-cyclohexyl-4,4-dimethyl-3-hydroxy-2-(1,2,4-tri-azol-1-yl)-pent -1-ene of the formula ##STR1## which comprises reacting the (E)-isomer of 1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-pent-1-en-3-one of the formula ##STR2## with lithium aluminum hydride in the presence of an inert organic diluent and in the presence of a chiral amino alcohol at a temperature between -80.degree. C. and +50.degree. C. The (+)-antipode is produced in high selectivity, using (+)-N-methyl-ephedrine.

  一种制备(E)-1-环己基-4,4-二甲基-3-羟基-2-(1,2,4-三唑-1-基)-戊-1-烯的(+)-对映体的工艺，其包括在惰性有机稀释剂和手性氨基醇的存在下，将公式##STR2##的1-环己基-4,4-二甲基-2-(1,2,4-三唑-1-基)-戊-1-烯-3-酮的(E)异构体与氢化铝锂在-80℃至+50℃的温度范围内反应。使用(+)-N-甲基麻黄碱，高选择性地产生(+)-对映体。