methyl (E)-5,5-dimethyl-4-oxohex-2-enoate | 82884-47-7

• 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: methyl (E)-5,5-dimethyl-4-oxohex-2-enoate
• CAS: 82884-47-7
• 化学式: C₉H₁₄O₃
• 分子量: 170.208
• InChiKey: XPVDNBOOYLQNGW-AATRIKPKSA-N

物化性质

• 沸点：
  80 °C(Press: 1 Torr)
• 密度：
  0.993±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  methyl (E)-5,5-dimethyl-4-oxohex-2-enoate 在 lithium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 5.0h， 生成 (E)-5,5-dimethyl-4-oxohex-2-enoic acid
  参考文献：
  名称：

  Highly Selective Rhodium-Catalyzed Conjugate Addition Reactions of 4-Oxobutenamides

  摘要：

  [GRAPHICS]A variety of 4-oxobutenamides 1 were subjected to rhodium-catalyzed conjugate addition with arylboronic acids providing high regio- and enantioselectivity (97:3 to > 99:1, > 96% ee) and moderate to excellent yields (54-99%). The key to high selectivity is the use of sterically demanding P-chiral diphosphines, such as Tangphos or Duanphos. The product oxobutanamides 2 may be converted to alternate targets by selective derivatization of either the amide or ketone functional group. A stereochemical model predicting the absolute sense of induction was developed based on single-crystal X-ray structures of product and precatalyst.

  DOI：

  10.1021/jo701682c
• 作为产物：
  描述：

  新戊酰基乙酸甲酯 在 diethylzinc 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 正己烷 、 二氯甲烷 、 水 为溶剂， 反应 0.7h， 生成 methyl (E)-5,5-dimethyl-4-oxohex-2-enoate
  参考文献：
  名称：

  类锌锌介导的扩链：制备α，β-不饱和γ-酮酸酯和酰胺。

  摘要：

  已经开发出一种有效的一锅法制备的α，β-不饱和γ-酮酯和酰胺。β-二羰基底物的锌类胡萝卜素介导的链扩展提供了进入中间烯醇锌的通道，该中间体烯醇锌依次用卤素和胺碱处理。该方法已应用于各种酯和酰胺起始原料，以及氨基酸衍生的底物，以及（R，R）-（-）-pyrenophorin的形式合成。

  DOI：

  10.1021/jo026299g

文献信息

• COMPOSITIONS AND METHODS FOR THE TREATMENT OF SEVERE PAIN
  申请人：Kandula Mahesh

  公开号：US20150152081A1

  公开（公告）日：2015-06-04

  The invention relates to the compounds of formula I or its pharmaceutical acceptable salts, as well as polymorphs, solvates, enantiomers, stereoisomers and hydrates thereof. The pharmaceutical compositions comprising an effective amount of compounds of formula I, and methods for the treatment of severe pain may be formulated for oral, buccal, rectal, topical, transdermal, transmucosal, intravenous, parenteral administration, syrup, or injection. Such compositions may be used to treatment of chronic pain, generalized pain disorders, leukemia, cancer, chronic pain, chemotherapy induced pain, epilepsy, migraine, neuropathic pain, post herpetic neuralgia, neuralgia, pain, drug addiction, detoxification of drugs, Alzheimer's disease, multiple sclerosis, multiple sclerosis, restless legs syndrome (RLS), cluster headache, depression, fibromyalgia, amyotrophic lateral sclerosis (ALS), convulsions, partial seizures, mood-stabilizing agent and bipolar disorder.

  该发明涉及公式I的化合物或其药用可接受盐，以及其多晶型、溶剂合物、对映体、立体异构体和水合物。包括有效量的公式I化合物的药物组合物，以及用于治疗严重疼痛的方法可以制成口服、颊内、直肠、局部、经皮、经粘膜、静脉、肠道给药、糖浆或注射剂。这种组合物可用于治疗慢性疼痛、广泛性疼痛障碍、白血病、癌症、化疗引起的疼痛、癫痫、偏头痛、神经痛、带状疱疹后神经痛、神经痛、疼痛、药物成瘾、药物戒断、阿尔茨海默病、多发性硬化症、多发性硬化症、不宁腿综合征（RLS）、集束性头痛、抑郁症、纤维肌痛、肌萎缩侧索硬化症（ALS）、抽搐、部分性癫痫、情绪稳定剂和躁郁症的治疗。
• COMPOSITIONS AND METHODS FOR THE TREATMENT OF METABOLIC SYNDROME
  申请人：Kandula Mahesh

  公开号：US20150080345A1

  公开（公告）日：2015-03-19

  The invention relates to the compounds of formula I and formula II or its pharmaceutical acceptable salts, as well as polymorphs, solvates, enantiomers, stereoisomers and hydrates thereof. The pharmaceutical compositions comprising an effective amount of compounds of formula I or formula II, and methods for treating or preventing or modulating metabolic syndrome may be formulated for oral, buccal, rectal, topical, transdermal, transmucosal, intravenous, parenteral administration, syrup, or injection. such compositions may be used to treatment of fasting hyperglycemia, diabetes mellitus type 2, impaired fasting glucose, impaired glucose tolerance, or insulin resistance, high blood pressure, central obesity (also known as visceral, male-pattern or apple-shaped adiposity), overweight with fat deposits mainly around the waist, decreased HDL cholesterol, elevated triglycerides, hyperuricemia, fatty liver (especially in concurrent obesity) progressing to NAFLD, polycystic ovarian syndrome (in women), hypophosphatemia, renal diseases, albuminuria, end stage renal disease, and acanthosis nigricans.

  本发明涉及化学式I和化学式II的化合物或其药学上可接受的盐，以及其多晶型、溶剂合物、对映体、立体异构体和水合物。包括化学式I或化学式II化合物的有效量的药物组合物，以及用于治疗、预防或调节代谢综合征的方法可以制成口服、颊内、直肠、局部、经皮、经粘膜、静脉、肠道、糖浆或注射剂的制剂。这些组合物可以用于治疗空腹高血糖、2型糖尿病、空腹血糖受损、糖耐量受损或胰岛素抵抗、高血压、中心性肥胖（也称为内脏、男性型或苹果形脂肪）、腰部脂肪沉积较多的超重、HDL胆固醇降低、甘油三酯升高、高尿酸血症、脂肪肝（尤其是伴有肥胖的进展到NAFLD）、多囊卵巢综合征（女性）、低磷血症、肾脏疾病、蛋白尿、晚期肾脏疾病和棕色糠疹。
• COMPOSITIONS AND METHODS FOR THE TREATMENT OF NEUROLOGICAL CONDITIONS
  申请人：Kandula Mahesh

  公开号：US20150119452A1

  公开（公告）日：2015-04-30

  The invention relates to the compounds of formula I or its pharmaceutical acceptable salts, as well as polymorphs, solvates, enantiomers, stereoisomers and hydrates thereof. The pharmaceutical compositions comprising an effective amount of compounds of formula I, and methods for the treatment of neurological conditions may be formulated for oral, buccal, rectal, topical, transdermal, transmucosal, intravenous, parenteral administration, syrup, or injection. Such compositions may be used to treatment of fibromyalgia, depression, neuropathic pain, severe pain, chronic pain, generalized pain, injury, post-operative pain, osteoarthritis, rheumatoid arthritis, multiple sclerosis, spinal cord injury, migraine, HIV related neuropathic pain, post herpetic neuralgia, diabetic neuropathy, cancer pain, fibromyalgia and lower back pain.

  本发明涉及化合物I的公式或其药用可接受的盐，以及其多型、溶剂合物、对映体、立体异构体和水合物。包含化合物I的有效量的药物组合物，以及用于治疗神经系统疾病的方法可以制成口服、颊内、直肠、局部、经皮、经粘膜、静脉、肠道、糖浆或注射剂形式。这种组合物可以用于治疗纤维肌痛、抑郁症、神经病性疼痛、严重疼痛、慢性疼痛、全身疼痛、损伤、术后疼痛、骨关节炎、类风湿性关节炎、多发性硬化、脊髓损伤、偏头痛、HIV相关神经病性疼痛、带状疱疹后神经痛、糖尿病性神经病、癌症疼痛、纤维肌痛和腰背痛的治疗。
• COMPOSITIONS AND METHODS FOR THE TREATMENT OF NEUROLOGIC DISEASES
  申请人：Kandula Mahesh

  公开号：US20150152057A1

  公开（公告）日：2015-06-04

  The invention relates to the compounds of formula I or its pharmaceutical acceptable salts, as well as polymorphs, solvates, enantiomers, stereoisomers and hydrates thereof. The pharmaceutical compositions comprising an effective amount of compounds of formula I, and methods for the treatment of neurologic diseases may be formulated for oral, buccal, rectal, topical, transdermal, transmucosal, intravenous, parenteral administration, syrup, or injection. Such compositions may be used to treatment of epilepsy, migraine, neuropathic pain, post herpetic neuralgia, pain, Creutzfeld-Jakob disease, Alzheimer's disease, multiple sclerosis, Batten disease, multiple sclerosis, Parkinson's disease (PD), restless legs syndrome (RLS), cluster headache, depression, fibromyalgia, sexual dysfunction, amyotrophic lateral sclerosis (ALS), Alzheimer's disease, autism, bipolar disorder and anxiety disorder, trigeminal neuralgia, attention-deficit hyperactivity disorder, schizophrenia, neuropathic pain, seizures, bipolar disorder and mania.

  该发明涉及式I的化合物或其药用可接受的盐，以及其多晶形、溶剂合物、对映体、立体异构体和水合物。包括式I化合物有效量的药物组合物，以及用于治疗神经系统疾病的方法可以制备成口服、颊内、直肠、局部、经皮、经粘膜、静脉、肠道、糖浆或注射剂形式。这些组合物可用于治疗癫痫、偏头痛、神经病性疼痛、带状疱疹后神经痛、疼痛、克雅氏病、阿尔茨海默病、多发性硬化症、巴顿病、多发性硬化症、帕金森病（PD）、不宁腿综合征（RLS）、集束性头痛、抑郁症、纤维肌痛、性功能障碍、肌萎缩侧索硬化（ALS）、阿尔茨海默病、自闭症、躁郁症和焦虑症、三叉神经痛、注意力缺陷多动障碍、精神分裂症、神经病性疼痛、癫痫、躁郁症和狂躁症的治疗。
• COMPOSITIONS AND METHODS FOR THE TREATMENT OF CHRONIC DISEASES AND INFLAMMATORY DISORDERS
  申请人：KANDULA Mahesh

  公开号：US20150087660A1

  公开（公告）日：2015-03-26

  The invention relates to the compounds of formula I or its pharmaceutical acceptable salts, as well as polymorphs, solvates, enantiomers, stereoisomers and hydrates thereof. The pharmaceutical compositions comprising an effective amount of compounds of formula I, and methods for the treatment of chronic diseases and inflammatory disorders may be formulated for oral, buccal, rectal, topical, transdermal, transmucosal, intravenous, parenteral administration, syrup, or injection. Such compositions may be used to treatment of intermittent claudication, obstructed arteries in the limbs, vascular dementia, Peyronie's disease, neuropathic injuries, sickle cell disease, nausea and headaches in the mountains (altitude sickness), acute alcoholic and non-alcoholic steatohepatitis, alcoholic liver disease, fibrotic lesions induced by radiation therapy for cancer, cytokine release syndrome, endometriosis, venous disease, inflammation, cancer, stroke, thrombosis, sepsis, gangrene, infection, type 1 diabetes, type 2 diabetes, pancreatic beta cell degeneration, beta cell dysfunction, respiratory diseases, rheumatoid arthritis, arthritis, osteoarthritis and vascular disease.

  本发明涉及公式I化合物或其药学可接受的盐，以及其多晶形、溶剂化物、对映体、立体异构体和水合物。含有公式I化合物的有效量的药物组合物，以及用于慢性疾病和炎症性疾病的治疗方法可以制成口服、颊粘膜、直肠、局部、经皮、经粘膜、静脉、肌肉注射、糖浆或注射剂的形式。这些组合物可以用于间歇性跛行、肢体阻塞动脉、血管性痴呆、佩罗尼氏病、神经病理损伤、镰状细胞贫血、高山病（高原反应）引起的恶心和头痛、急性酒精性和非酒精性脂肪性肝炎、酒精性肝病、放射治疗引起的纤维化病变、细胞因子释放综合征、子宫内膜异位症、静脉疾病、炎症、癌症、中风、血栓形成、败血症、坏疽、感染、1型糖尿病、2型糖尿病、胰岛β细胞退化、β细胞功能障碍、呼吸系统疾病、类风湿性关节炎、关节炎、骨关节炎和血管疾病的治疗。