(+/-)-trans-2-Isopropyl-cyclohexanol | 96-07-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (+/-)-trans-2-Isopropyl-cyclohexanol
• 英文别名: (+/-)-1r-Isopropyl-cyclohexanol-(2t)；(+/-)-trans-1-Isopropyl-cyclohexanol-(2)；trans-2-Isopropyl-cyclohexanol；(+/-)-trans-1-Isopropyl-cyclohexanol-(2)；trans-2-Isopropyl-cyclohexanol；trans-2-Isopropylcyclohexanol；5-Octylsulfanyl-1H-[1,2,4]triazole；(1S,2R)-2-propan-2-ylcyclohexan-1-ol
• CAS: 96-07-1；10488-23-0；10488-25-2；64823-98-9；98043-34-6；98102-89-7；98102-90-0；98102-91-1；98102-92-2
• 化学式: C₉H₁₈O
• 分子量: 142.241
• InChiKey: IXVGVVQGNQZQGD-BDAKNGLRSA-N

物化性质

• 熔点：
  37.5 °C
• 沸点：
  89-92 °C(Press: 13 Torr)
• 密度：
  0.914±0.06 g/cm3(Predicted)
• 保留指数：
  1139

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2906199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  (+/-)-trans-2-Isopropyl-cyclohexanol 在 chromium(VI) oxide 作用下， 生成 (R)-2-isopropylcyclohexanone
  参考文献：
  名称：

  Optical Rotatory Dispersion Studies. XC.¹ The Octant Rule and the Isopropyl Group. Synthesis of Steroidal Isopropyl Ketones²

  摘要：

  DOI：

  10.1021/ja01055a020
• 作为产物：
  描述：

  2-异丙基环己酮 在 氨 、 lithium 作用下， 生成 (+/-)-trans-2-Isopropyl-cyclohexanol
  参考文献：
  名称：

  Optical Rotatory Dispersion Studies. XC.¹ The Octant Rule and the Isopropyl Group. Synthesis of Steroidal Isopropyl Ketones²

  摘要：

  DOI：

  10.1021/ja01055a020

文献信息

• POSITIVE ALLOSTERIC MODULATORS OF THE MUSCARINIC ACETYLCHOLINE RECEPTOR M1
  申请人：Vanderbilt University

  公开号：US20200131180A1

  公开（公告）日：2020-04-30

  Described are positive allosteric modulators of muscarinic acetylcholine receptor M 1 (mAChR M 1 ), pharmaceutical compositions including the compounds, and methods of using the compounds and compositions for treating neurological disorders, psychiatric disorders, or a combination thereof.

  描述了甲型乙酰胆碱受体M1（mAChR M1）的正向变构调节剂，包括这些化合物的药物组合物，以及使用这些化合物和组合物治疗神经系统疾病、精神疾病或二者的方法。
• 4-Azaindole Derivatives
  申请人：Eisai R&D Management Co., Ltd.

  公开号：US20150094328A1

  公开（公告）日：2015-04-02

  4-Azaindole derivatives which are modulators of muscarinic acetylcholine receptor (mAChR) M1 and which may be effective for the prevention or disease modifying or symptomatic treatment of cognitive deficits associated with neurological disorders such as Alzheimer-type dementia (AD) or dementia with Lewy bodies (DLB), and a pharmaceutical composition comprising a 4-azaindole derivative as an active ingredient.

  4-氮杂吲哚衍生物是肌胆碱受体（mAChR）M1的调节剂，可能对预防或疾病修饰或症状性治疗与神经系统疾病如阿尔茨海默病（AD）或带有Lewy小体的痴呆症相关的认知缺陷有效，并且包括4-氮杂吲哚衍生物作为活性成分的药物组合物。
• Cytochrome P450 Catalyzed Oxidative Hydroxylation of Achiral Organic Compounds with Simultaneous Creation of Two Chirality Centers in a Single CH Activation Step
  作者：Gheorghe-Doru Roiban、Rubén Agudo、Manfred T. Reetz

  DOI：10.1002/anie.201310892

  日期：2014.8.11

  enantioselectivity is ensured. The present study demonstrates that such control is possible by using wild type or mutant forms of the monooxygenase cytochrome P450 BM3 as catalysts in the oxidative hydroxylation of methylcyclohexane and seven other monosubstituted cyclohexane derivatives.

  由合成试剂，催化剂或酶介导的非手性或手性有机化合物的区域和立体选择性氧化羟基化反应通常会导致在相应的对映异构或非对映异构醇中出现一个新的手性中心的形成。相比之下，当使适当的非手性化合物受到这种CH活化作用时，可以同时创建两个具有定义的相对和绝对构型的手性中心，但前提是要确保对区域，非对映和对映选择性的控制。本研究表明，通过使用野生型或突变形式的单加氧酶细胞色素P450 BM3作为甲基环己烷和其他七个单取代环己烷衍生物的氧化羟化反应的催化剂，这种控制是可能的。
• BENZIMIDAZOLONE DERIVATIVES
  申请人：Ando Kazuo

  公开号：US20090298811A1

  公开（公告）日：2009-12-03

  This invention relates to compounds and methods for the treatment of a condition mediated by CB1 receptor activity in a mammalian subject including a human, which comprises administering to a mammal in need of such treatment a therapeutically effective amount of the compound of formula (I) or pharmaceutically acceptable salts thereof, wherein: A, B, R 1 , R 2 and R 3 are each as described herein. These compounds are useful in the treatment of a condition mediated by CB2 receptor binding activity such as, but not limited to, inflammatory pain, nociceptive pain, neuropathic pain, fibromyalgia, chronic low back pain, visceral pain, acute cerebral ischemia, pain, chronic pain, acute pain, post herpetic neuralgia, neuropathies, neuralgia, diabetic neuropathy, HIV-related neuropathy, nerve injury, rheumatoid arthritic pain, osteoarthritic pain, back pain, cancer pain, dental pain, fibromyalgia, neuritis, sciatica, inflammation, neurodegenerative disease, spasticity, epilepsy, Tourette's syndrome, Parkinson's disease, neuroprotection, anxiety, cough, broncho constriction, irritable bowel syndrome (IBS), inflammatory bowel disease (IBD), colitis, cerebrovascular ischemia, cachexia, nausea, emesis, chemotherapy-induced emesis, rheumatoid arthritis, asthma, Crohn's disease, ulcerative colitis, asthma, dermatitis, seasonal allergic rhinitis, gastroesophageal reflux disease (GERD), constipation, diarrhea, functional gastrointestinal disorder, cutaneous T cell lymphoma, multiple sclerosis, osteoarthritis, psoriasis, systemic lupus erythematosus, diabetes, glaucoma, osteoporosis, glomerulonephritis, renal ischemia, nephritis, hepatitis, cerebral stroke, vasodialation, hypertension, vasculitis, myocardial infarction, cerebral ischemia, reversible airway obstruction, adult respiratory disease syndrome, chronic obstructive pulmonary disease (COPD), cryptogenic fibrosing alveolitis and bronchitis.

  本发明涉及化合物和方法，用于治疗由CB1受体活性在哺乳动物主体中介导的疾病，包括人类，其包括向需要该治疗的哺乳动物施用化合物的治疗有效量的公式(I)或其药用可接受盐，其中：A、B、R1、R2和R3如本文所述。这些化合物在治疗由CB2受体结合活性介导的疾病中有用，如但不限于炎症性疼痛、伤害性疼痛、神经性疼痛、纤维肌痛、慢性腰痛、内脏疼痛、急性脑缺血、疼痛、慢性疼痛、急性疼痛、带状疱疹后神经痛、神经病、神经痛、糖尿病性神经病、艾滋病相关神经病、神经损伤、类风湿性关节炎疼痛、骨关节炎疼痛、背部疼痛、癌症疼痛、牙痛、纤维肌痛、神经炎、坐骨神经痛、炎症、神经退行性疾病、痉挛、癫痫、托瑞特综合征、帕金森病、神经保护、焦虑、咳嗽、支气管痉挛、肠易激综合征（IBS）、炎症性肠病（IBD）、结肠炎、脑血管缺血、虚弱、恶心、呕吐、化疗诱导呕吐、类风湿关节炎、哮喘、克罗恩病、溃疡性结肠炎、皮炎、季节性过敏性鼻炎、胃食管反流病（GERD）、便秘、腹泻、功能性胃肠障碍、皮肤T细胞淋巴瘤、多发性硬化症、骨关节炎、牛皮癣、系统性红斑狼疮、糖尿病、青光眼、骨质疏松症、肾小球肾炎、肾缺血、肾炎、肝炎、脑中风、血管扩张、高血压、血管炎、心肌梗死、脑缺血、可逆气道阻塞、成人呼吸系统疾病综合征、慢性阻塞性肺疾病（COPD）、隐源性纤维化肺泡炎和支气管炎。
• Asymmetric Induction via a Helically Chiral Anion: Enantioselective Pentacarboxycyclopentadiene Brønsted Acid-Catalyzed Inverse-Electron-Demand Diels–Alder Cycloaddition of Oxocarbenium Ions
  作者：Chirag D. Gheewala、Jennifer S. Hirschi、Wai-Hang Lee、Daniel W. Paley、Mathew J. Vetticatt、Tristan H. Lambert

  DOI：10.1021/jacs.8b00260

  日期：2018.3.14

  An enantioselective catalytic inverse-electron-demand Diels-Alder reaction of salicylaldehyde acetal-derived oxocarbenium ions and vinyl ethers to generate 2,4-dioxychromanes is described. Chiral pentacarboxycyclopentadiene (PCCP) acids are found to be effective for a variety of substrates. Computational and X-ray crystallographic analyses support the unique hypothesis that an anion with point-chirality-induced

  描述了水杨醛缩醛衍生的氧代碳鎓离子和乙烯基醚的对映选择性催化逆电子需求 Diels-Alder 反应，以生成 2,4-二氧色满。发现手性五羧基环戊二烯 (PCCP) 酸对多种底物有效。计算和 X 射线晶体学分析支持独特的假设，即具有点手性诱导的螺旋手性的阴离子决定了该反应中立体化学的绝对意义。