1-Ethyl-1-cyclohexa-2,4-dienol | 1498315-15-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-Ethyl-1-cyclohexa-2,4-dienol
• 英文别名: 1-ethylcyclohexa-2,4-dien-1-ol
• CAS: 1498315-15-3
• 化学式: C₈H₁₂O
• 分子量: 124.183
• InChiKey: VYRFQNNCFSODAC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  1-乙基-1,4-环己二烯 在 甲基锂 、 间氯过氧苯甲酸 作用下， 以 乙醚 、 氯仿 为溶剂， 生成 2-Ethylcyclohexa-2,4-dien-1-ol 、 1-Ethyl-1-cyclohexa-2,4-dienol
  参考文献：
  名称：

  取代基对芳烃水合物在水溶液中脱水的影响

  摘要：

  速率常数已通过25°C的紫外分光光度法测定，用于酸催化的不同类型的单环芳烃水合物的脱水反应，包括在1、2或3位被取代的水合物。没有观察到一般的酸催化作用，并且获得了脱水对hydro浓度的伪一级反应速率常数的线性图。未取代的（8a），3取代的（8b，8c，8d，8e）和1取代的酸催化脱水的二级速率常数的Hammett图k H（M -1 s -1）苯水合物（14f和14h）与σ +值具有极好的相关性，并产生–6.5的大负ρ值。结果与确定速率的苯甲酸根离子形成一致，其中苯甲酸根与取代基发生直接的介晶相互作用，这大概是由于中间体中二烯和碳正离子中心的共面排列所允许的。2-取代的芳烃水合物（13f，13g，13h，13i）的数据点与Hammett图呈负相负，因为在相应的苯中间体中不可能与取代基进行直接的介晶相互作用。版权所有©2013 John Wiley＆Sons，Ltd.

  DOI：

  10.1002/poc.3174

文献信息

• Molecular design of thermostable alcohol dehydrogenase for synthesis for chiral aromatic alcohols
  申请人：Zeikus J. Gregory

  公开号：US20080220487A1

  公开（公告）日：2008-09-11

  The present invention relates to compositions and methods utilizing thermostable and novel alcohol dehydrogenase enzymes for biosynthesizing chiral specific molecules for use as precursor molecules in synthesizing pharmaceutical compounds. Particularly, in preferred embodiments, the invention relates to directed engineering of an enzymatic catalytic site of an alcohol dehydrogenase enzyme gene for enhancing enantioselectivity for (S)-enantiomer substrate catalytic activity for providing aryl (S)-enantiomer products in stereomeric excess.

  本发明涉及利用耐热和新型醇脱氢酶酶的组合物和方法，用于生物合成手性特异分子，作为合成药物化合物的前体分子。特别地，在优选实施例中，本发明涉及对醇脱氢酶酶基因的酶催化位点进行定向工程，以增强对(S)-对映体底物的对映选择性催化活性，从而提供(S)-对映体产物的立体过量。
• Homogeneous asymmetric hydrogenation catalyst
  申请人：Shimizu Hideo

  公开号：US20090203927A1

  公开（公告）日：2009-08-13

  Provide that a useful catalyst for homogeneous hydrogenation, particularly a catalyst for homogeneous asymmetric hydrogenation for hydrogenation, particularly asymmetric hydrogenation, which is obtainable with comparative ease and is excellent in economically and workability, and a process for producing a hydrogenated compound of an unsaturated compound, particularly an optically active compound using said catalyst with a high yield and optical purity.

  提供一种用于均相氢化的有用催化剂，特别是用于均相不对称氢化的催化剂，特别是不对称氢化的催化剂，该催化剂易于获得，在经济性和可操作性方面表现出色，以及一种使用该催化剂产生不饱和化合物的氢化物的方法，特别是使用高产率和光学纯度的该催化剂产生手性活性化合物。
• PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE 3-SUBSTITUTED GLUTARIC ACID MONOAMIDE
  申请人：Kaneka Corporation

  公开号：EP2518050A1

  公开（公告）日：2012-10-31

  The process for producing an optically active 3-substituted glutaric acid monoamide is characterized in comprising the step of precipitating the optically active 3-substituted glutaric acid monoamide by mixing an acid and a mixed liquid containing an optically active 3-substituted glutaric acid monoamide represented by the following formula (2): wherein * indicates an asymmetric carbon atom; R1 is a C1-8 alkyl group, a C2-8 alkenyl group, a C2-8 alkynyl group, a C4-20 aryl group or a C5-20 aralkyl group; and the alkyl group, the alkenyl group, the alkynyl group, the aryl group and the aralkyl group may have a substituent, a basic compound, water and an organic solvent.

  生产光学活性的3-取代戊二酸单酰胺的过程的特点在于包括通过混合含有下列式(2)所表示的光学活性的3-取代戊二酸单酰胺的混合液和酸来沉淀光学活性的3-取代戊二酸单酰胺的步骤：其中*表示不对称碳原子；R1是C1-8烷基、C2-8烯基、C2-8炔基、C4-20芳基或C5-20芳基烷基；烷基、烯基、炔基、芳基和芳基烷基可能有取代基，碱性化合物，水和有机溶剂。
• Optically active azetidincarboxamide-coordinated transition metal complexes
  申请人：——

  公开号：US20030120088A1

  公开（公告）日：2003-06-26

  There are disclosed an optically active azetidincarboxamide-coordinated transition metal complex of formula (1): 1 wherein R 1 and R 2 each independently represent hydrogen, substituted or unsubstituted alkyl, substituted or unsubstituted aralkyl or substituted or unsubstituted aryl; Z represents hydrogen or a protective group for amino; M represents a transition metal, X − represents a counter ion, m represents an integer of 0 to 4, n represents 0 or 1, L 1 and L 2 each independently represent a ligand or are bonded together to represent a bidentate ligand and * indicates that the marked atom is an asymmetric carbon atom, and an azetidincarboxamide compound for producing the same.

  揭示了一种光学活性的氮杂环丙酰胺配合过渡金属配合物的化学式（1）： 其中，R1和R2分别代表氢、取代或未取代的烷基、取代或未取代的芳基烷基或取代或未取代的芳基；Z代表氢或氨基的保护基团；M代表过渡金属；X-代表一个对离子；m表示0到4的整数，n表示0或1；L1和L2分别代表配体或结合在一起表示双齿配体；*表示标记的原子是一个不对称碳原子，以及用于制备该配合物的氮杂环丙酰胺化合物。
• NOVEL PYRIDINE OXIDE COMPOUND, AND PROCESS FOR PRODUCING CARBOXYLIC ACID DERIVATIVE AND OPTICALLY ACTIVE CARBOXYLIC ACID DERIVATIVE WITH THE USE OF THE SAME
  申请人：Shiina Isamu

  公开号：US20090062548A1

  公开（公告）日：2009-03-05

  The invention relates to a pyridine oxide compound represented by formula (I), an optically active compound thereof, a salt thereof and a hydrate thereof, and, in the presence of the compound as a catalyst, performing 1) a method for producing an ester compound or an amide compound from a carboxylic acid equivalent and an alcohol or an amine, 2) an asymmetric esterification reaction or 3) an asymmetric amidation reaction. In formula (I), each R 1 may be the same as the other R 1 or different and each R 1 represents an alkyl group, an aromatic group, a heterocyclic group, a carboxyl group, an ester group, a cyano group, a halogen atom, an oxygen atom, a sulfur atom or a nitrogen atom; each R 2 may be the same as the other R 2 or different and each R 2 represents a hydrogen atom, an alkyl group, an aromatic group, a heterocyclic group, a carboxyl group, an ester group, a cyano group, a halogen atom, an oxygen atom or the like, and R 3 and R 4 may be the same or different and R 3 and R 4 each represent a hydrogen atom, an alkyl group, an aromatic group, a heterocyclic group, a carboxyl group, an ester group, a cyano group, a halogen atom, an oxygen atom or the like.

  该发明涉及一种由化学式（I）表示的吡啶氧化合物，其光学活性化合物，盐和水合物，以及在该化合物存在的情况下，执行以下操作：1）从羧酸等效物和醇或胺生成酯化合物或酰胺化合物的方法，2）不对称酯化反应或3）不对称酰胺化反应。在化学式（I）中，每个R1可能与另一个R1相同或不同，每个R1代表一个烷基，芳香基，杂环基，羧基，酯基，氰基，卤素原子，氧原子，硫原子或氮原子；每个R2可能与另一个R2相同或不同，每个R2代表氢原子，烷基，芳香基，杂环基，羧基，酯基，氰基，卤素原子，氧原子或类似物，而R3和R4可能相同或不同，R3和R4各自代表氢原子，烷基，芳香基，杂环基，羧基，酯基，氰基，卤素原子，氧原子或类似物。