Bernsteinsaeure-monononylester | 95678-09-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: Bernsteinsaeure-monononylester
• 英文别名: 3NonOCO prop acid；4-nonoxy-4-oxobutanoic acid
• CAS: 95678-09-4
• 化学式: C₁₃H₂₄O₄
• 分子量: 244.331
• InChiKey: FTIYACMYCRSPDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  17
• 可旋转键数：
  12
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Bernsteinsaeure-monononylester 在 吡啶 、 氯化亚砜 、 potassium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 29.0h， 生成 nonyl 4-(4-(3-(4-(3-chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-yloxy)propyl)piperazin-1-yl)-4-oxobutanoate
  参考文献：
  名称：

  具有有效抗癌活性的吉非替尼类似物的优化

  摘要：

  EGFR中吉非替尼（Iressa）的相互作用是氢键和通过喹唑啉和苯胺环的范德华力。但是，由于吉非替尼的吗啉代基团电子强度较弱，因此排列较差。设计并合成了一系列新的吉非替尼哌嗪子基类似物，其中吗啉代基团被各种哌嗪子基团取代。他们中的大多数表明对人类癌细胞系具有显着的抗癌活性。特别是，化合物52 – 54对癌细胞具有极好的效力。已经开发了用于合成吉非替尼中间体的会聚合成方法，该中间体可导致吉非替尼以及许多类似物。

  DOI：

  10.1016/j.bmcl.2014.09.056
• 作为产物：
  描述：

  丁二酸酐 、 1-壬醇 以 甲苯 为溶剂， 反应 2.5h， 生成 Bernsteinsaeure-monononylester
  参考文献：
  名称：

  具有有效抗癌活性的吉非替尼类似物的优化

  摘要：

  EGFR中吉非替尼（Iressa）的相互作用是氢键和通过喹唑啉和苯胺环的范德华力。但是，由于吉非替尼的吗啉代基团电子强度较弱，因此排列较差。设计并合成了一系列新的吉非替尼哌嗪子基类似物，其中吗啉代基团被各种哌嗪子基团取代。他们中的大多数表明对人类癌细胞系具有显着的抗癌活性。特别是，化合物52 – 54对癌细胞具有极好的效力。已经开发了用于合成吉非替尼中间体的会聚合成方法，该中间体可导致吉非替尼以及许多类似物。

  DOI：

  10.1016/j.bmcl.2014.09.056

文献信息

• AROMATIC AMIDES, THEIR PREPARATION PROCESS AND THEIR USE AS PESTICIDES
  申请人：——

  公开号：US20020068838A1

  公开（公告）日：2002-06-06

  Compounds of formula (I) in which a, b, c, 1 d and e, identical or different from one another, represents a hydrogen atom, a halogen atom, an alkyl, alkenyl or alkynyl, O-alkyl, O-alkenyl or O-alkynyl, S-alkyl, S-alkenyl or S-alkynyl, each radical containing up to 8 carbon atoms, optionally substituted by one or more halogen atoms, a SF 5 , CN, NO 2 or NH 2 radical, the substituents a, b, c and d being able to form between themselves rings which either carry or do not carry one or more heteroatoms and being able to be substituted; X and Y or Y and Z, identical or different, represent a radical: —HC═CH—, —(CH 3)C═CH—, —(Hal)C═C—, ═C(f)(g), or ═C═Cx1×2, Hal represents a halogen atom; X 1 represents a hydrogen atom or a halogen atom in which f and g, identical to or different from each other, represent a hydrogen atom, a halogen atom, a free, etherified or esterified hydroxyl radical, an alkyl radical, containing up to 8 carbon atoms optionally substituted by one or more halogen atoms, or represent a C═O radical, an oxygen atom, X′ represents an oxygen or sulphur atom, R 1 and R 2, identical to or different from each other, represent a hydrogen atom, a linear, branched or cyclic, saturated or unsaturated alkyl, CO-alkyl or CO 2 - alkyl radical, containing up to 8 carbon atoms, optionally interrupted by one or more heteroatoms, optionally subsituted, or an optionally substituted aryl or heteroaryl radical, the —C(X′)—NR 1 R 2 chain being in meta or para position, and dotted lines representing one or more optional double bonds, in all their possible isomeric forms as well as their mixture. The compounds of formula (I) have pesticidal properties.

  公式（I）的化合物中，a、b、c、d和e，相互相同或不同，表示氢原子、卤素原子、烷基、烯基或炔基、O-烷基、O-烯基或O-炔基、S-烷基、S-烯基或S-炔基，每个基团含有高达8个碳原子，可选择地被一个或多个卤素原子、SF5、CN、NO2或NH2基团取代，取代基团a、b、c和d能够在它们之间形成带有一个或多个杂原子或不带有杂原子的环，并且能够被取代；X和Y或Y和Z，相同或不同，表示一个基团：—HC═CH—、—(CH3)C═CH—、—(Hal)C═C—、═C(f)(g)或═C═Cx1×2，Hal表示卤素原子；X1表示氢原子或卤素原子，在其中f和g，相互相同或不同，表示氢原子、卤素原子、自由、醚化或酯化的羟基基团、含有高达8个碳原子的烷基基团，可选择地被一个或多个卤素原子取代，或表示一个C═O基团、一个氧原子，X′表示一个氧原子或硫原子，R1和R2，相互相同或不同，表示一个氢原子、一个线性、支链或环状、饱和或不饱和的烷基、CO-烷基或CO2-烷基基团，含有高达8个碳原子，可选择地被一个或多个杂原子打断，可选择地被取代，或一个可选择地被取代的芳基或杂芳基基团，—C(X′)—NR1R2链处于间位或对位，虚线表示一个或多个可选的双键，在它们所有可能的同分异构体形式及其混合物中，公式（I）的化合物具有杀虫性能。
• Rhizoxin derivates and their use as anti-tumor agents
  申请人：SANKYO COMPANY LIMITED

  公开号：EP0350315A1

  公开（公告）日：1990-01-10

  Rhizoxin and rhizoxin-2-ene derivatives of formula (I): [in which: n is 1 to 25; A is an extra bond or oxygen, X is oxygen, sulphur, nitrogen or carbonyl; and R is hydrogen, carboxylic acyl having from 1 to 25 carbon atoms, alkoxycarbonyl group having from 2 to 26 carbon atoms, phosphono, alkylphosphono group in which the alkyl part has from 1 to 25 carbon atoms, dialkyl­phosphono group in which each alkyl part has from 1 to 25 carbon atoms, alkyl group having from 1 to 25 carbon atoms, aralkyl, cycloalkyl, heterocyclic, alkylthio group in which the alkyl part has from 1 to 25 carbon atoms, aralkylthio, or heterocyclylthio, or when X represents a nitrogen atom, R is R¹ and R², where R¹ and R² are hydrogen, alkyl, acyl, alkoxycarbonyl, phosphono, alkylphosphono or dialkylphosphono] have valuable anti-tumour activity. They may be prepared by acylation of rhizoxin or rhizoxin-2-ene.

  式(I)的根肿灵和根肿灵-2-烯衍生物： 其中n 为 1 至 25；A 为额外键或氧，X 为氧、硫、氮或羰基；和 R 是氢、具有 1 至 25 个碳原子的羧酰基、具有 2 至 26 个碳原子的烷氧羰基、膦酰基、烷基膦酰基（其中烷基部分具有 1 至 25 个碳原子）、二烷基膦酰基（其中每个烷基部分具有 1 至 25 个碳原子）、具有 1 至 25 个碳原子的烷基、或当 X 代表氮原子时，R 为 R¹ 和 R²，其中 R¹ 和 R²为氢、烷基、酰基、烷氧羰基、膦酰基、烷基膦酰基或二烷基膦酰基]具有重要的抗肿瘤活性。它们可通过 rhizoxin 或 rhizoxin-2-ene 的酰化反应制备。
• Aromatic amides, their preparation process and their use as pesticides
  申请人：——

  公开号：US20030225302A1

  公开（公告）日：2003-12-04

  Aromatic amides, their preparation process and their use as pesticides 1 Compounds of formula (I): in which a, b, c, d and e identical to or different from one another, represent a hydrogen atom, a halogen atom, an alkyl, alkenyl or alkynyl, O-alkyl, O-alkenyl or O-alkynyl, S-alkyl, S-alkenyl or S-alkynyl, each radical containing up to 8 carbon atoms, optionally substituted by one or more halogen atoms, a SF 5 , C N, NO 2 or NH 2 radical, the substituents a, b, c and d being able to form between themselves rings which either carry or do not carry one or more heteroatoms and being able to be substituted; X and Y or Y and Z identical or different, represent a radical: —HC═CH—, —(CH 3 )C═CH—, -(Hal)C═C—, ═C(f)(g), or ═C═Cx 1 x 2 , Hal represents a halogen atom: X 1 represents a hydrogen atom or a halogen atom, in which f and g, identical to or different from each other, represent a hydrogen atom, a halogen atom, a free, etherified or esterified hydroxyl radical, an alkyl radical, containing up to 8 carbon atoms, optionally substituted by one or more halogen atoms, or represent a C═O radical, an oxygen atom; X′ represents an oxygen or sulphur atom, R 1 and R 2 identical to or different from each other, represent a hydrogen atom, a linear, branched or cyclic, saturated or unsaturated alkyl, CO-alkyl or CO 2 -alkyl radical, containing up to 8 carbon atoms, optionally interrupted by one or more heteroatoms, optionally substituted, or an optionally substituted aryl or heteroaryl radical, the —C(X′)—NR 1 R 2 chain being in meta or para position, and dotted lines representing one or more optional double bonds, in all their possible isomeric forms as well as their mixture. The compounds of formula (I) have pesticidal properties.

  芳香族酰胺、其制备过程及其作为杀虫剂的用途 1 式(I)化合物： 其中 a、b、c、d 和 e 彼此相同或不同，代表氢原子、卤素原子、烷基、烯基或炔基、O-烷基、O-烯基或 O-炔基、S-烷基、S-烯基或 S-炔基，每个基团最多含有 8 个碳原子，可选择被一个或多个卤素原子取代，一个 SF 5 、C N、NO 2 或 NH 2 基，取代基 a、b、c 和 d 之间可形成带有或不带有一个或多个杂原子并可被取代的环； X 和 Y 或 Y 和 Z 相同或不同，代表以下基团：-HC═CH-、-(CH) 3 )C═CH-，-(Hal)C═C-，═C(f)(g)，或═C═Cx 1 x 2 , Hal 代表卤素原子： X 1 代表氢原子或卤素原子，其中 f 和 g 彼此相同或不同，分别代表氢原子、卤素原子、游离的、醚化的或酯化的羟基、烷基，最多含有 8 烷基，含有多达 8 个碳原子，可选择被一个或多个卤素原子取代，或代表 C═O 基、氧原子； X′ 代表氧原子或硫原子、 R 1 和 R 2 代表氢原子、线性、支链或环状、饱和或不饱和烷基、CO-烷基或 CO 2 -烷基，含有多达 8 个碳原子，可选择被一个或多个杂原子打断，可选择被取代， 或可选择被取代的芳基或杂芳基，-C(X′)-NR 1 R 2 链处于元或对位，以及 虚线代表一个或多个任选双键、 以及它们的混合物。 式（I）化合物具有杀虫特性。
• Synthesis, structure, and discotic mesomorphism of the new series of copper carboxylates
  作者：O. B. Akopova、L. S. Shabyshev、V. I. Bobrov

  DOI：10.1007/bf00700890

  日期：1995.7

  The synthesis, structure, and mesomorphism of a new series of copper carboxylates are described. The influence of periphery of the chelate node on the appearance of discophase is studied. A stacked hexagonal structure of copper erucate is proved. The effect of restructuring of the chelate node in this compound after its isothermic exposure, causing the loss of mesomorphism is revealed.
• Freidlin,G.N. et al., Journal of general chemistry of the USSR, 1962, vol. 32, p. 789 - 792
  作者：Freidlin,G.N. et al.

  DOI：——

  日期：——