4-(N-甲基-N-亚硝基胺)-4-(3-吡啶基)丁醛 | 64091-90-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 4-(N-甲基-N-亚硝基胺)-4-(3-吡啶基)丁醛
• 英文名称: 1-(N-methyl-N-nitrosamino)-1-(3-pyridinyl)-4-butanal
• 英文别名: 4-(methyl-nitroso-amino)-4-pyridin-3-yl-butyraldehyde；4-(methyl-nitroso-amino)-4-(3-pyridyl)butanal；4-(Methylnitrosamino)-4-(3-pyridyl)butanal；N-methyl-N-(4-oxo-1-pyridin-3-ylbutyl)nitrous amide
• CAS: 64091-90-3
• 化学式: C₁₀H₁₃N₃O₂
• 分子量: 207.232
• InChiKey: FRJHUNPWTKLYGL-UHFFFAOYSA-N

物化性质

• 沸点：
  346.25°C (rough estimate)
• 密度：
  1.1933 (rough estimate)
• 溶解度：
  氯仿（微溶）、甲醇（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  62.6
• 氢给体数：
  0
• 氢受体数：
  5

ADMET

代谢

4-(甲基亚硝基氨基)-4-(3-吡啶基)丁醛（NNA）已知的第三次手烟代谢物包括4-羟基-4-(3-吡啶基)-丁酸（HPBA）和4-氧代-4-(3-吡啶基)-丁酸（OPBA）。

4-(Methylnitrosamino)-4-(3-pyridyl)butanal (NNA) has known thirdhand smoke metabolites that include 4-hydroxy-4-(3-pyridyl)-butanoic acid (HPBA) and 4-Oxo-4-(3-pyridyl)-butanoic acid (OPBA).

来源:NORMAN Suspect List Exchange

反应信息

• 作为产物：
  描述：

  4-(N-甲基-N-亚硝胺)-4-(3-吡啶基)丁醇 、 二甲基亚砜 、 N,N'-二环己基碳二亚胺 生成 4-(N-甲基-N-亚硝基胺)-4-(3-吡啶基)丁醛
  参考文献：
  名称：

  HECHT S. S.; CHEN C. B.; HOFFMANN D., TETRAHEDRON-LETT. , 1976, NO 8, 593-596

  摘要：

  DOI：

文献信息

• [EN] MOLECULARLY IMPRINTED POLYMERS SELECTIVE FOR NITROSAMINES AND METHODS OF USING THE SAME<br/>[FR] POLYMERES A EMPREINTES MOLECULAIRES SELECTIFS DES NITROSAMINES ET PROCEDES D'UTILISATION DESDITS POLYMERES
  申请人：MIP TECHNOLOGIES AB

  公开号：WO2005112670A1

  公开（公告）日：2005-12-01

  A class of molecularly imprinted polymers that specifically recognizes and binds to nitrosamines members of which class are useful, for example, in analysis and separation of nitrosamines from biological fluids. Such molecularly imprinted polymers are also useful in methods of treating and manufacturing tobacco products and materials.

  一类分子印迹聚合物，专门识别和结合亚硝胺成员，例如在分析和从生物体液中分离亚硝胺方面非常有用。这种分子印迹聚合物还可用于治疗和制造烟草产品和材料的方法。
• Fibrous filtration material for electronic smoking article
  申请人：RAI Strategic Holdings, Inc.

  公开号：US10383369B2

  公开（公告）日：2019-08-20

  The present disclosure relates to aerosol delivery devices, methods of forming such devices, and elements of such devices. Some aerosol delivery devices of the current disclosure include a reservoir having a liquid aerosol precursor composition, an electrical heater in fluid communication with the reservoir and configured to vaporize the liquid aerosol precursor composition to form an aerosol, and a filter operatively arranged relative to the electrical heater such that at least a portion of the formed aerosol passes therethrough, the filter being configured to selectively bind one or more undesirable impurities.

  本公开涉及气溶胶输送装置、形成此类装置的方法以及此类装置的元件。本公开的一些气溶胶输送装置包括一个具有液态气溶胶前体组合物的贮存器、一个与贮存器流体连通并被配置成使液态气溶胶前体组合物气化以形成气溶胶的电加热器，以及一个相对于电加热器操作性地布置成至少一部分所形成的气溶胶从其中通过的过滤器，该过滤器被配置成选择性地结合一个或多个不需要的杂质。
• Reduction of nicotine to nornicotine conversion in plants
  申请人：PHILIP MORRIS PRODUCTS S.A.

  公开号：US10415050B2

  公开（公告）日：2019-09-17

  The present invention relates to a mutant, non-naturally occurring or transgenic tobacco plant cell comprising: (i) a polynucleotide comprising, consisting or consisting essentially of a sequence encoding a functional nicotine N-demethylase and having at least 95% sequence identity to SEQ ID NO:2; (ii) a polypeptide encoded by the polynucleotide set forth in (i); (iii) a polypeptide comprising, consisting or consisting essentially of a sequence encoding a nicotine N-demethylase and having at least 95% sequence identity to SEQ ID NO:3; or (iv) a construct, vector or expression vector comprising the isolated polynucleotide set forth in (i), and wherein the expression or activity of said nicotine demethylase is reduced as compared to a control tobacco plant cell in which the expression or activity of said nicotine demethylase has not been reduced.

  本发明涉及一种突变体、非天然产生的或转基因烟草植物细胞，其包括：(i)多核苷酸，该多核苷酸由编码功能性尼古丁N-去甲基化酶的序列组成，或基本上由该序列组成，并且与SEQ ID NO：2；(ii) 由(i)所述多核苷酸编码的多肽；(iii) 由编码尼古丁 N-去甲基酶的序列组成或基本上由该序列组成并与 SEQ ID NO：3；或(iv)包含(i)所述分离多核苷酸的构建体、载体或表达载体，其中所述尼古丁去甲基化酶的表达或活性与其中所述尼古丁去甲基化酶的表达或活性未降低的对照烟草植物细胞相比降低。
• Tobacco having reduced tobacco specific nitrosamine content
  申请人：U.S. Smokeless Tobacco Company LLC

  公开号：US10357055B2

  公开（公告）日：2019-07-23

  The present document generally relates to methods and materials involved in producing tobacco or smokeless tobacco product comprising chlorate. For example, chlorate can be used to reduce tobacco specific nitrosamine content in tobacco or smokeless tobacco products.

  本文件一般涉及生产含有氯酸盐的烟草或无烟烟草制品的方法和材料。例如，氯酸盐可用于降低烟草或无烟烟草制品中的烟草特定亚硝胺含量。
• Tobacco specific nitrosamine reduction in plants
  申请人：PHILIP MORRIS PRODUCTS S.A.

  公开号：US10563215B2

  公开（公告）日：2020-02-18

  In one aspect, there is provided a mutant, non-naturally occurring or transgenic plant cell comprising: (i) a polynucleotide comprising, consisting or consisting essentially of a sequence encoding a member of the CLC family of chloride channels and having at least 60% sequence identity to SEQ ID NO:1 or SEQ ID NO:2 or SEQ ID NO:3 or SEQ ID NO:4 or SEQ ID NO:10 or SEQ ID NO:11; (ii) a polypeptide encoded by the polynucleotide set forth in (i); (iii) a polypeptide comprising, consisting or consisting essentially of a sequence encoding a member of the CLC family of chloride channels and having at least 60% sequence identity to SEQ ID NO:5 or SEQ ID NO:6 or SEQ ID NO:7 or SEQ ID NO:12 or SEQ ID NO:13 or SEQ ID NO:14; or (iv) a construct, vector or expression vector comprising the isolated polynucleotide set forth in (i); and wherein the expression or activity of the polynucleotide or the polypeptide is modulated as compared to a control plant and wherein the nitrate levels in the mutant, non-naturally occurring or transgenic plant containing the mutant, non-naturally occurring or transgenic plant cell are modulated as compared to the control plant containing the control plant cell.

  在一个方面，提供了一种突变体、非天然产生的或转基因植物细胞，该细胞包含：(i) 多核苷酸，该多核苷酸包含或基本上包含编码氯离子通道 CLC 家族成员的序列，该序列与 SEQ ID NO:1 或 SEQ ID NO：2或SEQ ID NO:3或SEQ ID NO:4或SEQ ID NO:10或SEQ ID NO:11的序列具有至少60％的序列同一性；(ii)由(i)中所述多核苷酸编码的多肽；(iii)由编码氯离子通道CLC家族成员且与SEQ ID NO：5或SEQ ID NO:6或SEQ ID NO:7或SEQ ID NO:12或SEQ ID NO:13或SEQ ID NO：14；或(iv)包含(i)中所述分离的多核苷酸的构建体、载体或表达载体；其中与对照植物相比，多核苷酸或多肽的表达或活性得到调节，并且与含有对照植物细胞的对照植物相比，含有突变体、非天然发生的或转基因植物细胞的突变体、非天然发生的或转基因植物中的硝酸盐水平得到调节。