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N'-[1-(4-nitrophenyl)ethylidene]-6-methylnicotinohydrazide

中文名称
——
中文别名
——
英文名称
N'-[1-(4-nitrophenyl)ethylidene]-6-methylnicotinohydrazide
英文别名
6-methyl-N-[1-(4-nitrophenyl)ethylideneamino]pyridine-3-carboxamide
N'-[1-(4-nitrophenyl)ethylidene]-6-methylnicotinohydrazide化学式
CAS
——
化学式
C15H14N4O3
mdl
——
分子量
298.301
InChiKey
OTISURNFPBHKIC-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    2.2
  • 重原子数:
    22
  • 可旋转键数:
    3
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.13
  • 拓扑面积:
    100
  • 氢给体数:
    1
  • 氢受体数:
    5

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    N'-[1-(4-nitrophenyl)ethylidene]-6-methylnicotinohydrazide乙酸酐 反应 1.0h, 以56%的产率得到3-acetyl-2-(4-nitrophenyl)-2-methyl-5-[3-(6-methylpyridinyl)]-2,3-dihydro-[1,3,4]-oxadiazole
    参考文献:
    名称:
    Synthesis, characterization and molecular docking studies of some new 1,3,4-oxadiazolines bearing 6-methylpyridine moiety for antimicrobial property
    摘要:
    A new series of 3-acetyl-2-aryl-2H/methy1-5[3-(6-methylpyridinyl)]-2,3-dihydro-[1,3,4]-oxadiazole derivatives were synthesized from 6-methyl nicotinate through a multistep reaction sequence. The structures of newly synthesized compounds were established on the basis of elemental analysis, IR, H-1 NMR, C-13 NMR and mass spectral data. Three dimensional structure of the compound 5f was further confirmed by single crystal X-ray analysis. All the synthesized compounds were screened for their antimicrobial activity and antioxidant activity. The final compounds were subjected to molecular docking studies for the inhibition of enzyme L-glutamine: D-fructose-6-phosphate amidotransferase [GlcN-6-P] (EC 2.6.1.16). The in silico molecular docking results are matching with the in vitro studies and they may be considered as good inhibitor of GlcN-6-P synthase.6-methylpyridine. (C) 2013 Elsevier Masson SAS. All rights reserved.
    DOI:
    10.1016/j.ejmech.2013.07.019
  • 作为产物:
    描述:
    参考文献:
    名称:
    Synthesis, characterization and molecular docking studies of some new 1,3,4-oxadiazolines bearing 6-methylpyridine moiety for antimicrobial property
    摘要:
    A new series of 3-acetyl-2-aryl-2H/methy1-5[3-(6-methylpyridinyl)]-2,3-dihydro-[1,3,4]-oxadiazole derivatives were synthesized from 6-methyl nicotinate through a multistep reaction sequence. The structures of newly synthesized compounds were established on the basis of elemental analysis, IR, H-1 NMR, C-13 NMR and mass spectral data. Three dimensional structure of the compound 5f was further confirmed by single crystal X-ray analysis. All the synthesized compounds were screened for their antimicrobial activity and antioxidant activity. The final compounds were subjected to molecular docking studies for the inhibition of enzyme L-glutamine: D-fructose-6-phosphate amidotransferase [GlcN-6-P] (EC 2.6.1.16). The in silico molecular docking results are matching with the in vitro studies and they may be considered as good inhibitor of GlcN-6-P synthase.6-methylpyridine. (C) 2013 Elsevier Masson SAS. All rights reserved.
    DOI:
    10.1016/j.ejmech.2013.07.019
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文献信息

  • Synthesis, characterization and molecular docking studies of some new 1,3,4-oxadiazolines bearing 6-methylpyridine moiety for antimicrobial property
    作者:P.C. Shyma、Balakrishna Kalluraya、S.K. Peethambar、Sandeep Telkar、T. Arulmoli
    DOI:10.1016/j.ejmech.2013.07.019
    日期:2013.10
    A new series of 3-acetyl-2-aryl-2H/methy1-5[3-(6-methylpyridinyl)]-2,3-dihydro-[1,3,4]-oxadiazole derivatives were synthesized from 6-methyl nicotinate through a multistep reaction sequence. The structures of newly synthesized compounds were established on the basis of elemental analysis, IR, H-1 NMR, C-13 NMR and mass spectral data. Three dimensional structure of the compound 5f was further confirmed by single crystal X-ray analysis. All the synthesized compounds were screened for their antimicrobial activity and antioxidant activity. The final compounds were subjected to molecular docking studies for the inhibition of enzyme L-glutamine: D-fructose-6-phosphate amidotransferase [GlcN-6-P] (EC 2.6.1.16). The in silico molecular docking results are matching with the in vitro studies and they may be considered as good inhibitor of GlcN-6-P synthase.6-methylpyridine. (C) 2013 Elsevier Masson SAS. All rights reserved.
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
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mass
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ir
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  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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