1,7,7-trimethyl-3-(4-methylbenzyl)bicyclo[2.2.1]heptan-2-one | 954417-85-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 1,7,7-trimethyl-3-(4-methylbenzyl)bicyclo[2.2.1]heptan-2-one
• 英文别名: 1,7,7-trimethyl-3-(4-methylbenzyl)-bicyclo[2.2.1]heptan-2-one；1,7,7-Trimethyl-3-[(4-methylphenyl)methyl]bicyclo[2.2.1]heptan-2-one
• CAS: 954417-85-7
• 化学式: C₁₈H₂₄O
• 分子量: 256.388
• InChiKey: KEKSQHNXOOGDED-UHFFFAOYSA-N

物化性质

• 沸点：
  351.8±11.0 °C(Predicted)
• 密度：
  1.027±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  (E)-rac-1,7,7-trimethyl-3-(4-methyl-benzylidene)-bicyclo[2.2.1]heptan-2-one 在 5%-palladium/activated carbon 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、100.0 kPa 条件下， 生成 1,7,7-trimethyl-3-(4-methylbenzyl)bicyclo[2.2.1]heptan-2-one
  参考文献：
  名称：

  ANTIOXIDANTS

  摘要：

  本发明涉及使用化合物的公式（X-Ar-Y），其中X和Y分别独立地选择自组H，C-1-8烷基和公式（Ia），（Ib）或（Ic）所示的组，以及在说明书中定义的其他组，作为抗氧化剂。本发明还涉及相应的新化合物和制剂以及相应的化合物和制剂的生产方法。

  公开号：

  US20090098072A1

文献信息

• Nickel‐Catalyzed Selective Synthesis of α‐Alkylated Ketones via Dehydrogenative Cross‐Coupling of Primary and Secondary Alcohols
  作者：Amreen K Bains、Ayanangshu Biswas、Debashis Adhikari

  DOI：10.1002/adsc.202101077

  日期：2022.1.4

  air-stable, homogeneous, nickel catalyst that performs dehydrogenative cross-coupling reaction between secondary and primary alcohols to result α-alkylated ketone products selectively. The sequence of steps involve in this one-pot reaction is dehydrogenation of both alcohols, condensation between the ketone and the aldehyde, and hydrogenation of the in situ-generated α,β-unsaturated ketone. Preliminary

  在此，我们描述了一种可分离的、空气稳定的、均相的镍催化剂，该催化剂在仲醇和伯醇之间进行脱氢交叉偶联反应，以选择性地产生 α-烷基化酮产物。该一锅反应中涉及的步骤顺序是两种醇的脱氢、酮和醛之间的缩合以及原位生成的 α,β-不饱和酮的氢化。初步的机理研究暗示了借氢反应后的激进机制。
• Pharmaceutical composition comprising progestogens and/or estrogens and 5-methyl-(6S)-tetrahydrofolate
  申请人：MERCK & CIE

  公开号：US10463666B2

  公开（公告）日：2019-11-05

  The present invention relates to a pharmaceutical composition which comprises progestogens, preferably drospirenone, estrogens, preferably ethinylestradiol and 5-methyl-(6S)-tetrahydrofolate, can be employed as oral contraceptive and moreover prevents disorders caused by folate deficiency in the consumers, in particular cardiovascular disorders and, after conception of the embryo, congenital malformations caused by folate deficiency such as, for example, neural tube defects, ventricular valve defects, urogenital defects, and cleft lip, jaw and palate, without masking the symptoms of vitamin B12 deficiency, and at the same time even in the case of homozygous or heterozygous polymorphism of methylenetetrahydrofolate reductase facilitates unimpaired utilizability of the folate component 5-methyl-(6S)-tetrahydrofolate by the body and thus its biological activity for preventing the abovementioned congenital malformations caused by folate deficiency. In addition, a prolonged protective effect is maintained after discontinuation of the contraceptive.

  本发明涉及一种药物组合物，它由孕激素（最好是屈螺酮）、雌激素（最好是炔雌醇）和 5-甲基-(6S)-四氢叶酸组成，可用作口服避孕药，还能预防消费者因缺乏叶酸而导致的疾病，特别是心血管疾病，以及胚胎受孕后因缺乏叶酸而导致的先天性畸形，例如神经管畸形、心室瓣膜畸形、泌尿生殖系统畸形、唇裂、颚裂和腭裂、在不掩盖维生素 B12 缺乏症状的情况下，即使在亚甲基四氢叶酸还原酶同型或异型多态性的情况下，也能促进人体对叶酸成分 5-甲基-(6S)-四氢叶酸的利用不受影响，从而提高其生物活性，预防上述由叶酸缺乏引起的先天性畸形。此外，停用避孕药后，保护作用仍会持续。
• ANTIOXIDANTIEN
  申请人：Merck Patent GmbH

  公开号：EP2010625A1

  公开（公告）日：2009-01-07
• Pharmaceutical composition comprising progestogens and/or estrogens and 5-methyl- (6S)-tetrahydrofolate
  申请人：Strothmann Kai

  公开号：US20060293295A1

  公开（公告）日：2006-12-28

  The present invention relates to a pharmaceutical composition which may comprise progestogens, preferably drospirenone, estrogens, preferably ethinylestradiol and 5-methyl-(6S)-tetrahydrofolate, which may be employed as oral contraceptive and moreover prevents disorders caused by folate deficiency in the consumers, in particular cardiovascular disorders and, after conception of the embryo, congenital malformations caused by folate deficiency such as, for example, neural tube defects, ventricular valve defects, urogenital defects, and cleft lip, jaw and palate, without masking the symptoms of vitamin B 12 deficiency, and at the same time even in the case of homozygous or heterozygous polymorphism of methylenetetrahydrofolate reductase facilitates unimpaired utilizability of the folate component 5-methyl-(6S)-tetrahydrofolate by the body and thus its biological activity for preventing the abovementioned congenital malformations caused by folate deficiency. In addition, a prolonged protective effect is maintained after discontinuation of the contraceptive.
• PHARMACEUTICAL COMPOSITION COMPRISING PROGESTOGENS AND/OR ESTROGENS AND 5-METHYL-(6S)-TETRAHYDROFOLATE
  申请人：Strothmann Kai

  公开号：US20080160004A1

  公开（公告）日：2008-07-03

  The present invention relates to a pharmaceutical composition which comprises progestogens, preferably drospirenone, estrogens, preferably ethinylestradiol and 5-methyl-(6S)-tetrahydrofolate, can be employed as oral contraceptive and moreover prevents disorders caused by folate deficiency in the consumers, in particular cardiovascular disorders and, after conception of the embryo, congenital malformations caused by folate deficiency such as, for example, neural tube defects, ventricular valve defects, urogenital defects, and cleft lip, jaw and palate, without masking the symptoms of vitamin B 12 deficiency, and at the same time even in the case of homozygous or heterozygous polymorphism of methylenetetrahydrofolate reductase facilitates unimpaired utilizability of the folate component 5-methyl-(6S)-tetrahydrofolate by the body and thus its biological activity for preventing the abovementioned congenital malformations caused by folate deficiency. In addition, a prolonged protective effect is maintained after discontinuation of the contraceptive.