4-[4-(3-methoxycarbonylpropyl)-phenyl]-butyric acid methyl ester | 6337-65-1

• 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: 4-[4-(3-methoxycarbonylpropyl)-phenyl]-butyric acid methyl ester
• 英文别名: Methyl 4-[4-(4-methoxy-4-oxobutyl)phenyl]butanoate
• CAS: 6337-65-1
• 化学式: C₁₆H₂₂O₄
• 分子量: 278.348
• InChiKey: AMZVLZKUCPTMDY-UHFFFAOYSA-N

物化性质

• 沸点：
  187.5-189.5 °C(Press: 3.5 Torr)
• 密度：
  1.066±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  20
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[4-(3-methoxycarbonylpropyl)-phenyl]-butyric acid methyl ester 在 氢氧化钾 、 lithium aluminium tetrahydride 、 氢溴酸 作用下， 生成 6,6'-p-phenylene-di-hexanoic acid
  参考文献：
  名称：

  Macro Rings. VII. The Spectral Consequences of Bringing Two Benzene Rings Face to Face¹

  摘要：

  DOI：

  10.1021/ja01652a081
• 作为产物：
  描述：

  1,4-苯二乙酸 在 lithium aluminium tetrahydride 、 乙醇 、 硫酸 、 sodium 、 sodium bromide 、 potassium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 反应 9.66h， 生成 4-[4-(3-methoxycarbonylpropyl)-phenyl]-butyric acid methyl ester
  参考文献：
  名称：

  FUNCTIONALIZED LONG-CHAIN HYDROCARBON MONO- AND DI-CARBOXYLIC ACIDS AND THEIR USE FOR THE PREVENTION OR TREATMENT OF DISEASE

  摘要：

  这项发明提供了Formulae（IA）、（IB）、（IC）、（ID）、（IE）、（IF）、（IG）、（IH）、（IJ）、（IK）、（IL）、（II）、（III）、（IIIA）和（IIIB）的化合物；这些化合物的药学上可接受的盐和溶剂；以及它们的组合物。这项发明还提供了治疗疾病的方法，包括但不限于肝病或异常肝脏状况；癌症（如肝细胞癌或胆管癌）；肺、肝、胆囊、胆管或消化道的恶性或良性肿瘤；肝内或肝外胆管疾病；脂蛋白紊乱；脂质和代谢紊乱；肝硬化；纤维化；葡萄糖代谢紊乱；心血管或相关血管紊乱；由脂肪变性、纤维化或肝硬化引起的疾病；与炎症增加有关的疾病（如肝炎或肺炎炎症）；肝细胞球形变；过氧化物酶体增殖子激活受体相关的疾病；ATP柠檬酸裂合酶疾病；乙酰辅酶A羧化酶疾病；肥胖；胰腺炎；或肾脏疾病。

  公开号：

  US20210024447A1

文献信息

• Reductive C–C Coupling by Desulfurizing Gold-Catalyzed Photoreactions
  作者：Lumin Zhang、Xiaojia Si、Yangyang Yang、Sina Witzel、Kohei Sekine、Matthias Rudolph、Frank Rominger、A. Stephen K. Hashmi

  DOI：10.1021/acscatal.9b01368

  日期：2019.7.5

  which cannot be efficiently accessed by previously reported methods. This mild and highly efficient C–C bond formation strategy uses mercaptans both as electron-deficient alkyl radical precursor as well as the hydrogen source. Two examples of amino acids have also been modified by using this strategy. Moreover, this methodology could be applied in polymer synthesis. Gram-scale synthesis and mechanistic

  [Au 2（μ-dppm）2 ] Cl 2介导的光催化反应通常是由紫外线A（UVA）引发的。在本文中，发现了一种未报告的系统，该系统使用蓝色发光二极管（LED）作为激发光源。吸收波长的红移源自[Au 2（μ-dppm）2 ] Cl 2和配体（Ph 3P或硫醇）。根据这一发现，提出了由蓝色LED介导的亲电子自由基和苯乙烯的金催化还原性脱硫C-C偶联，该偶联不能通过以前报道的方法有效地获得。这种温和而高效的C–C键形成策略将硫醇用作缺电子的烷基自由基前体以及氢源。氨基酸的两个实例也已通过使用该策略进行了修饰。而且，该方法可以应用于聚合物合成中。还介绍了这种转换的克级合成和机理见解。
• Layered Compounds. XVIII. Synthesis of a Paracyclophane Containing the 1,2,3,4,5-Hexapentaene Group and the Stereochemistry of Its Formation
  作者：Taichi Negi、Takahiro Kaneda、Hiroshi Mizuno、Toshihiro Toyoda、Yoshiteru Sakata、Soichi Misumi

  DOI：10.1246/bcsj.47.2398

  日期：1974.10

  Novel cyclic 1,2,3,4,5-hexapentaene compounds were synthesized from cyclic diyne-diol IX via diallene-dibromide X in order to study transannular electronic interaction. A diallene-dibromide Xc-I obtained from a diyne-diol isomer IXc-I was debrominated with active zinc to give cyclic hexapentaene IIc, whereas the other diallene-dibromide Xc-II derived from the second diyne-diol isomer IXc-II was not. The X-ray crystallographic analysis of the dibromide Xc-I was then carried out, and the s-trans structure was assigned to the dibromide. On the basis of this result, the stereochemistry of the transformation from diyne-diol to the hexapentaene group was discussed. The electronic spectrum of a cyclophane IIa containing the hexapentaene group showed a transannular π-electronic interaction between the benzene ring and the hexapentaene group, unlike those of the other hexapentaene derivatives, IIc and XV.

  为了研究跨annular 电子相互作用，我们从环状二炔二醇 IX 通过二烯二溴化物 X 合成了新型环状 1,2,3,4,5-hexapentaene 化合物。从二炔二醇异构体 IXc-I 中得到的二炔二溴化物 Xc-I 与活性锌脱溴后得到环己五烯 IIc，而从第二个二炔二醇异构体 IXc-II 中得到的另一种二炔二溴化物 Xc-II 则没有脱溴。随后对二溴化物 Xc-I 进行了 X 射线晶体学分析，并确定了该二溴化物的 s-trans 结构。在这一结果的基础上，讨论了从二炔二醇转变到六方戊烯基团的立体化学过程。含有己五烯基团的环烷 IIa 的电子能谱显示，苯环与己五烯基团之间存在反π电子相互作用，这与其他己五烯衍生物 IIc 和 XV 不同。
• [EN] FUNCTIONALIZED LONG-CHAIN HYDROCARBON MONO- AND DI-CARBOXYLIC ACIDS AND DERIVATIVES THEREOF, AND THEIR USE FOR THE PREVENTION OR TREATMENT OF DISEASE<br/>[FR] ACIDES MONOCARBOXYLIQUES ET DICARBOXYLIQUES À CHAÎNE LONGUE FONCTIONNALISÉS ET LEURS DÉRIVÉS, ET LEUR UTILISATION POUR LA PRÉVENTION OU LE TRAITEMENT D'UNE MALADIE
  申请人：ESPERVITA THERAPEUTICS INC

  公开号：WO2022159811A1

  公开（公告）日：2022-07-28

  This invention provides compounds of Formulae (I), (IA), (IB), (IC), (ID), (IE), (IF), (IG), (IH), (IJ), (II), (III), (IIIA), and (IIIB); pharmaceutically acceptable salts and solvates thereof; and compositions thereof. This invention further provides methods for treating a disease, including but not limited to, liver disease or an abnormal liver condition; cancer (such as hepatocellular carcinoma or cholangiocarcinoma); a malignant or benign tumor of the lung, liver, gall bladder, bile duct or digestive tract; an intra- or extra-hepatic bile duct disease; a disorder of lipoprotein; a lipid-and-metabolic disorder; cirrhosis; fibrosis; a disorder of glucose metabolism; a cardiovascular or related vascular disorder; a disease resulting from steatosis, fibrosis, or cirrhosis; a disease associated with increased inflammation (such as hepatic inflammation or pulmonary inflammation); hepatocyte ballooning; a peroxisome proliferator activated receptor-associated disorder; an ATP citrate lyase disorder; an acetyl-coenzyme A carboxylase disorder; obesity; pancreatitis; or renal disease.

  本发明提供了式（I）、（IA）、（IB）、（IC）、（ID）、（IE）、（IF）、（IG）、（IH）、（IJ）、（II）、（III）、（IIIA）和（IIIB）的化合物；其药学上可接受的盐和溶剂；以及它们的组合物。本发明还提供了治疗疾病的方法，包括但不限于肝病或肝脏异常情况；癌症（如肝细胞癌或胆管癌）；肺、肝、胆囊、胆管或消化道的恶性或良性肿瘤；肝内或肝外胆管疾病；脂蛋白紊乱；脂质代谢紊乱；肝硬化；纤维化；葡萄糖代谢紊乱；心血管或相关血管疾病；由脂肪变性、纤维化或肝硬化引起的疾病；与炎症增加有关的疾病（如肝炎或肺炎）；肝细胞球形变；过氧化物酶体增殖激活受体相关疾病；ATP柠檬酸裂解酶疾病；乙酰辅酶A羧化酶疾病；肥胖症；胰腺炎；或肾病。
• Functionalized long-chain hydrocarbon mono- and di-carboxylic acids and their use for the prevention or treatment of disease
  申请人：ESPERVITA THERAPEUTICS, INC.

  公开号：US11084773B1

  公开（公告）日：2021-08-10

  This invention provides compounds of Formulae (IA), (IB), (IC), (ID), (IE), (IF), (IG), (IH), (IJ), (IK), (IL), (II), (III), (IIIA), and (IIIB); pharmaceutically acceptable salts and solvates thereof; and compositions thereof. This invention further provides methods for treating a disease, including but not limited to, liver disease or an abnormal liver condition; cancer (such as hepatocellular carcinoma or cholangiocarcinoma); a malignant or benign tumor of the lung, liver, gall bladder, bile duct or digestive tract; an intra- or extra-hepatic bile duct disease; a disorder of lipoprotein; a lipid-and-metabolic disorder; cirrhosis; fibrosis; a disorder of glucose metabolism; a cardiovascular or related vascular disorder; a disease resulting from steatosis, fibrosis, or cirrhosis; a disease associated with increased inflammation (such as hepatic inflammation or pulmonary inflammation); hepatocyte ballooning; a peroxisome proliferator activated receptor-associated disorder; an ATP citrate lyase disorder; an acetyl-coenzyme A carboxylase disorder; obesity; pancreatitis; or renal disease.

  本发明提供了式(IA)、(IB)、(IC)、(ID)、(IE)、(IF)、(IG)、(IH)、(IJ)、(IK)、(IL)、(II)、(III)、(IIIA)和(IIIB)的化合物；其药学上可接受的盐和溶液；及其组合物。本发明进一步提供了治疗疾病的方法，包括但不限于肝脏疾病或肝脏异常状况；癌症（如肝细胞癌或胆管癌）；肺、肝、胆囊、胆管或消化道的恶性或良性肿瘤；肝内或肝外胆管疾病；脂蛋白紊乱；脂质和代谢紊乱；肝硬化；纤维化；糖代谢紊乱；心血管或相关血管疾病；脂肪变性、纤维化或肝硬化导致的疾病；与炎症（如肝脏炎症或肺部炎症）加重相关的疾病；肝细胞气球化；过氧化物酶体增殖激活受体相关疾病；ATP柠檬酸裂解酶紊乱；乙酰辅酶A羧化酶紊乱；肥胖症；胰腺炎；或肾脏疾病。
• [EN] FUNCTIONALIZED LONG-CHAIN HYDROCARBON MONO- AND DI-CARBOXYLIC ACIDS USEFUL FOR THE PREVENTION OR TREATMENT OF DISEASE<br/>[FR] ACIDES MONOCARBOXYLIQUES ET DICARBOXYLIQUES D'HYDROCARBURE À CHAÎNE LONGUE FONCTIONNALISÉS UTILES POUR LA PRÉVENTION OU LE TRAITEMENT D'UNE MALADIE
  申请人：ESPERVITA THERAPEUTICS INC

  公开号：WO2021021563A1

  公开（公告）日：2021-02-04

  This invention provides compounds of Formulae (IA), (IB), (IC), (ID), (IE), (IF), (IG), (IH), (IJ), (IK), (IL), (II), (III), (IIIA), and (IIIB); pharmaceutically acceptable salts and solvates thereof; and compositions thereof. This invention further provides methods for treating a disease, including but not limited to, liver disease or an abnormal liver condition; cancer (such as hepatocellular carcinoma or cholangiocarcinoma); a malignant or benign tumor of the lung, liver, gall bladder, bile duct or digestive tract; an intra- or extra-hepatic bile duct disease; a disorder of lipoprotein; a lipid-and-metabolic disorder; cirrhosis; fibrosis; a disorder of glucose metabolism; a cardiovascular or related vascular disorder; a disease resulting from steatosis, fibrosis, or cirrhosis; a disease associated with increased inflammation (such as hepatic inflammation or pulmonary inflammation); hepatocyte ballooning; a peroxisome proliferator activated receptor-associated disorder; an ATP citrate lyase disorder; an acetyl-coenzyme A carboxylase disorder; obesity; pancreatitis; or renal disease.