三七叶苷 | 88107-41-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 三七叶苷
• 中文别名: 2-氰基乙酸环戊酯
• 英文名称: cyclopentyl 2-cyanoacetate
• CAS: 88107-41-9
• 化学式: C₈H₁₁NO₂
• 分子量: 153.181
• InChiKey: QVMCJHQMNPLHIR-UHFFFAOYSA-N

物化性质

• 沸点：
  267.8±13.0 °C(Predicted)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  三七叶苷 在 吗啉 、 4-二甲氨基吡啶 、 sulfur 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 36.0h， 生成
  参考文献：
  名称：

  A new class of small molecule RNA polymerase inhibitors with activity against Rifampicin-resistant Staphylococcus aureus1

  摘要：

  The RNA polymerase holoenzyme is a proven target for antibacterial agents. A high-throughput screening program based on this enzyme from Staphylococcus aureus had previously identified a 2-ureidothiophene-3-carboxylate as a low micromolar inhibitor. An investigation of the relationships between the structures of this class of compounds and their inhibitory- and antibacterial activities is described here, leading to a set of potent RNA polymerase inhibitors with antibacterial activity. Characterization of this bioactivity, including studies of the mechanism of action, is provided, highlighting the power of the reverse chemical genetics approach in providing tools to inhibit the bacterial RNA polymerase. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.05.035
• 作为产物：
  描述：

  环戊醇 、 氰乙酸 在 硫酸 作用下， 以 苯 为溶剂， 反应 2.5h， 以100%的产率得到三七叶苷
  参考文献：
  名称：

  A new class of small molecule RNA polymerase inhibitors with activity against Rifampicin-resistant Staphylococcus aureus1

  摘要：

  The RNA polymerase holoenzyme is a proven target for antibacterial agents. A high-throughput screening program based on this enzyme from Staphylococcus aureus had previously identified a 2-ureidothiophene-3-carboxylate as a low micromolar inhibitor. An investigation of the relationships between the structures of this class of compounds and their inhibitory- and antibacterial activities is described here, leading to a set of potent RNA polymerase inhibitors with antibacterial activity. Characterization of this bioactivity, including studies of the mechanism of action, is provided, highlighting the power of the reverse chemical genetics approach in providing tools to inhibit the bacterial RNA polymerase. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.05.035

文献信息

• NEW ANALOGS AS ANDROGEN RECEPTOR AND GLUCOCORTICOID RECEPTOR MODULATORS
  申请人：Oncostellae, S.L.

  公开号：EP3480201A1

  公开（公告）日：2019-05-08

  The present invention relates to novel dihydropyridine derivatives of formula (I): as modulators of nuclear receptors selected from androgen receptor and glucocorticoid receptor, to processes for their preparation, to pharmaceutical compositions comprising said compounds and to the use of said for manufacturing a medicament for the treatment of pathological conditions or diseases that can improve by modulation of androgen receptor and/or glucocorticoid receptor, selected from cancer, metastasizing cancers, benign prostate hyperplasia, polycystic ovary syndrome (PCOS), hair loss, hirsutism, acne, hypogonadism, muscle wasting diseases, cachexia, Cushing's syndrome, anti-psychotic drug induced weight gain, obesity, post-traumatic stress disorder and alcoholism.

  本发明涉及一种新型的二氢吡啶衍生物，其化学式为(I)：作为选择的核受体调节剂，所述核受体包括雄激素受体和糖皮质激素受体，以及其制备方法，包括所述化合物的制药组合物和利用所述化合物制造用于治疗可以通过调节雄激素受体和/或糖皮质激素受体改善的病理情况或疾病的药物，所述病理情况或疾病包括癌症、转移性癌症、良性前列腺增生、多囊卵巢综合征（PCOS）、脱发、多毛症、痤疮、性腺功能减退、肌肉消耗性疾病、虚弱、库欣综合征、抗精神病药物诱导的体重增加、肥胖、创伤后应激障碍和酗酒。
• Method for producing nitrile compound, carboxylic acid compound or carboxylate compound
  申请人：Nishino Shigeyoshi

  公开号：US20060287541A1

  公开（公告）日：2006-12-21

  The present invention discloses a process for preparing a nitrile compound, a carboxylic acid compound or a carboxylic acid ester compound represented by the formula (2): wherein R represents a cyano group, a carboxyl group or an ester group, R 1 and R 2 each represent a group which does not participate in the reaction, which may have a substituent, and R 1 and R 2 may be combined to each other to form a ring, which comprises subjecting an acetic acid compound represented by the formula (1): wherein R, R 1 and R 2 have the same meanings as defined above, to decarboxylation in the presence of a metal catalyst.

  本发明公开了一种制备由式（2）表示的腈化合物、羧酸化合物或羧酸酯化合物的方法：其中R表示氰基、羧基或酯基，R1和R2各自表示不参与反应的基团，可以具有取代基，并且R1和R2可以结合形成环。该方法包括在金属催化剂存在下对由式（1）表示的乙酸化合物进行脱羧反应。其中，R、R1和R2的含义与上述相同。
• PROCESS FOR PRODUCING HIGHER CYANOACETIC ESTER
  申请人：NITTO CHEMICAL INDUSTRY CO., LTD.

  公开号：EP0685460A1

  公开（公告）日：1995-12-06

  A higher cyanoacetic ester NCCH₂COOR' (wherein R' represents C₄-C₂₀ alkyl) is produced by the transesterification between a cyanoacetic ester NCCH₂COOR¹ (wherein R¹ represents C₁-C₃ alkyl) and an alcohol R'OH (wherein R' is as defined above) in the presence of a catalyst comprising a specified tin compound. The process enables a higher cyanoacetic ester useful as the intermediates of medecines, agricultural chemicals and industrial products to be produced from inexpensive and readily available cyanoacetic ester and alcohol more simply in a higher yield as compared with the conventional processes.

  氰乙酸酯 NCCH₂COOR'（其中 R'代表 C₄-C₂₀烷基）与醇 R'OH（其中 R'如上文所定义）在由特定锡化合物组成的催化剂存在下发生酯交换反应，从而制得高级氰乙酸酯 NCCH₂COOR¹（其中 R¹ 代表 C₁-C₃烷基）。与传统工艺相比，该工艺能更简便地利用廉价易得的氰乙酸酯和醇生产出用作药物、农用化学品和工业产品中间体的高级氰乙酸酯，且收率更高。
• METHOD FOR PRODUCING NITRILE COMPOUND, CARBOXYLIC ACID COMPOUND OR CARBOXYLATE COMPOUND
  申请人：Ube Industries, Ltd.

  公开号：EP1671937A1

  公开（公告）日：2006-06-21

  The present invention discloses a process for preparing a nitrile compound, a carboxylic acid compound or a carboxylic acid ester compound represented by the formula (2): wherein R represents a cyano group, a carboxyl group or an ester group, R1 and R2 each represent a group which does not participate in the reaction, which may have a substituent, and R1 and R2 may be combined to each other to form a ring, which comprises subjecting an acetic acid compound represented by the formula (1): wherein R, R1 and R2 have the same meanings as defined above, to decarboxylation in the presence of a metal catalyst.

  本发明公开了一种制备由式（2）表示的腈化合物、羧酸化合物或羧酸酯化合物的工艺： 其中 R 代表氰基、羧基或酯基，R1 和 R2 各代表一个不参与反应的基团，该基团可具有取代基，且 R1 和 R2 可相互结合形成一个环、 其中包括将由式（1）代表的乙酸化合物进行反应： 其中 R、R1 和 R2 的含义与上述定义相同、 在金属催化剂存在下进行脱羧反应。
• Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2
  作者：Jacob L. Nankervis、Susanne C. Feil、Nancy C. Hancock、Zhaohua Zheng、Hooi-Ling Ng、Craig J. Morton、Jessica K. Holien、Patricia W.M. Ho、Mark M. Frazzetto、Ian G. Jennings、David T. Manallack、T. John Martin、Philip E. Thompson、Michael W. Parker

  DOI：10.1016/j.bmcl.2011.09.109

  日期：2011.12

  PDE4 inhibitors have been identified as therapeutic targets for a variety of conditions, particularly inflammatory diseases. We have serendipitously identified a novel class of phosphodiesterase 4 (PDE4) inhibitor during a study to discover antagonists of the parathyroid hormone receptor. X-ray crystallographic studies of PDE4D2 complexed to four potent inhibitors reveal the atomic details of how they inhibit the enzyme and a notable contrast to another recently reported thiophene-based inhibitor. (C) 2011 Elsevier Ltd. All rights reserved.