(S)-2,3-二甲基-1-丁醇 | 15071-36-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: (S)-2,3-二甲基-1-丁醇
• 英文名称: (2S)-(+)-2,3-dimethyl-1-butanol
• 英文别名: (S)-(+)-2,3-dimethyl-1-butanol；(2S)-2,3-dimethyl-1-butanol；(S)-2,3-dimethyl-1-butanol；(S)-2,3-dimethylbutan-1-ol；(S)-2,3-dimethyl-butan-1-ol；(+)(S)-2.3-dimethyl-butanol-(1)；(2S)-2,3-dimethylbutan-1-ol
• CAS: 15071-36-0
• 化学式: C₆H₁₄O
• 分子量: 102.177
• InChiKey: SXSWMAUXEHKFGX-ZCFIWIBFSA-N

物化性质

• 沸点：
  64-66 °C(Press: 25 Torr)
• 密度：
  0.811±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿、DCM、DMSO、乙酸乙酯

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• 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

反应信息

• 作为反应物：
  描述：

  (S)-2,3-二甲基-1-丁醇 在 lithium aluminium tetrahydride 、 三溴化磷 作用下， 以 吡啶 、 乙醚 为溶剂， 生成 campesteryl acetate
  参考文献：
  名称：

  Tarzia,G. et al., Gazzetta Chimica Italiana, 1967, vol. 97, p. 102 - 108

  摘要：

  DOI：
• 作为产物：
  描述：

  (S)-3-(3-甲基丁酰基)-4-苄基-2-恶唑烷酮 在 lithium aluminium tetrahydride 、 正丁基锂 、 双氧水 、 二异丙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 乙醚 、 水 为溶剂， 反应 23.0h， 生成 (S)-2,3-二甲基-1-丁醇
  参考文献：
  名称：

  Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands

  摘要：

  A previously studied congeneric series of thermolysin inhibitors addressing the solvent-accessible S-2' pocket with different hydrophobic substituents showed modulations of the surface water layers coating the protein-bound inhibitors. Increasing stabilization of water molecules resulted in an enthalpically more favorable binding signature, overall enhancing affinity. Based on this observation, we optimized the series by designing tailored P-2' substituents to improve and further stabilize the surface water network. MD simulations were applied to predict the putative water pattern around the bound ligands. Subsequently, the inhibitors were synthesized and characterized by high-resolution crystallography, microcalorimetry, and surface plasmon resonance. One of the designed inhibitors established the most pronounced water network of all inhibitors tested so far, composed of several fused water polygons, and showed 50-fold affinity enhancement with respect to the original methylated parent ligand. Notably, the inhibitor forming the most perfect water network also showed significantly prolonged residence time compared to the other tested inhibitors.

  DOI：

  10.1021/acs.jmedchem.6b00998

文献信息

• HIV protease inhibiting compounds
  申请人：Flentge Charles A.

  公开号：US20110003827A1

  公开（公告）日：2011-01-06

  A compound of the formula is disclosed as an HIV protease inhibitor. Methods and compositions for inhibiting an HIV infection are also disclosed.

  公开了一种具有以下公式的化合物，作为HIV蛋白酶抑制剂。还公开了抑制HIV感染的方法和组合物。
• Enantioselective Formal α-Methylation and α-Benzylation of Aldehydes by Means of Photo-organocatalysis
  作者：Giacomo Filippini、Mattia Silvi、Paolo Melchiorre

  DOI：10.1002/anie.201612045

  日期：2017.4.10

  photoexcitation of enamines to trigger the formation of reactive carbon-centered radicals from iodosulfones, while the ground-state chiral enamines provide effective stereochemical control over the radical trapping process. The phenylsulfonyl moiety, acting as a redox auxiliary group, facilitates the generation of radicals. In addition, it can eventually be removed under mild reducing conditions to reveal methyl

  本文详细描述了醛与(苯磺酰基)烷基碘的光化学有机催化对映选择性α-烷基化。该化学依赖于烯胺的直接光激发来触发碘砜形成以碳为中心的反应性自由基，而基态手性烯胺则对自由基捕获过程提供有效的立体化学控制。苯磺酰基部分作为氧化还原辅助基团，促进自由基的产生。此外，它最终可以在温和的还原条件下被去除，以露出甲基和苄基。
• ALPHA-OXOACYL AMINO-CAPROLACTAM DERIVATIVE
  申请人：SEIKAGAKU CORPORATION

  公开号：US20160137691A1

  公开（公告）日：2016-05-19

  The purpose of the present invention is to provide a pharmaceutical composition that is useful for the treatment of diseases that are caused by an increase in bone resorption and that does not cause serious side effects even when used in combination with another drug. The present invention relates to: an α-oxoacyl aminocaprolactam derivative that is represented by formula (I) (in the formula, X is —O— or —N(R 1 )— and R 1 represents an alkoxycarbonyl group having 1-10 carbon atoms); and a bone resorption inhibitor containing the α-oxoacyl aminocaprolactam derivative.

  本发明的目的是提供一种药物组合物，用于治疗由骨吸收增加引起的疾病，并且即使与另一种药物联合使用也不会引起严重副作用。本发明涉及以下内容：一种由式（I）表示的α-氧代酰氨基己内酯衍生物 （在该式中，X为—O—或—N(R 1 )—，R 1 表示具有1-10个碳原子的烷氧羰基基团）；以及含有α-氧代酰氨基己内酯衍生物的骨吸收抑制剂。
• ALPHA-OXOACYL AMINO-CAPROLACTAM BODY
  申请人：SEIKAGAKU CORPORATION

  公开号：US20160130266A1

  公开（公告）日：2016-05-12

  The purpose of the present invention is to provide a pharmaceutical composition that is useful for the treatment of diseases that are caused by an increase in bone resorption and that does not cause serious side effects even when used in combination with another drug. The present invention relates to: an α-oxoacyl amino-caprolactam that is represented by formula (I) (in formula (I), X represents N or CH, Y represents O or CH 2 , and Z represents S or CH 2 ); and a bone resorption inhibitor containing the α-oxoacyl amino-caprolactam.

  本发明的目的是提供一种药物组合物，用于治疗由骨吸收增加引起的疾病，并且即使与另一种药物联合使用也不会引起严重副作用。本发明涉及：由式（I）表示的α-氧代酰氨基己内酯 （在式（I）中，X代表N或CH，Y代表O或CH 2 ，Z代表S或CH 2 ）；以及含有α-氧代酰氨基己内酯的骨吸收抑制剂。
• COMBINATION PHARMACEUTICAL COMPOSITIONS AND USES THEREOF
  申请人：Liu Yi

  公开号：US20140357651A1

  公开（公告）日：2014-12-04

  The present invention provides for methods and pharmaceutical compositions for treating proliferative disorders. In one aspect, the method comprises administration of two cell-cycle suppressors having a synergistic effect. In another aspect, two cell-cycle suppressors having a synergistic effect are provided in a pharmaceutical composition.

  本发明提供了用于治疗增殖性疾病的方法和药物组合物。在一个方面，该方法包括给予具有协同作用的两种细胞周期抑制剂。在另一个方面，一种药物组合物中提供了具有协同作用的两种细胞周期抑制剂。