2-Nitro-4-chlorbenzaldoxim | 807639-75-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-Nitro-4-chlorbenzaldoxim
• 英文别名: 4-chloro-2-nitro-benzaldehyde-oxime；4-Chlor-2-nitro-benzaldehyd-oxim；4-Chlor-2-nitro-benzaldoxim；benzaldehyde, 4-chloro-2-nitro-, oxime；N-[(4-chloro-2-nitrophenyl)methylidene]hydroxylamine
• CAS: 807639-75-4
• 化学式: C₇H₅ClN₂O₃
• 分子量: 200.581
• InChiKey: DRCDPYFDBXLBKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  78.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-Nitro-4-chlorbenzaldoxim 在 N-氯代丁二酰亚胺 、 sodium hydride 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 生成 3-(4-chloro-2-nitrophenyl)-5-(2-nitrophenyl)isoxazole
  参考文献：
  名称：

  Dibenzonaphthyridinones: Heterocycle-to-Heterocycle Synthetic Strategies and Photophysical Studies

  摘要：

  A heterocycle-to-heterocycle strategy is presented for the preparation of highly fluorescent and solvatochromic dibenzonaphthyridinones (DBNs) via methodology that leads to the formation of a tertiary, spiro-fused carbon center. A linear correlation between the results of photophysical experiments and time dependent density functional theory calculations was observed for the lambda(max) of excitation for DBNs with varying electronic character.

  DOI：

  10.1021/acs.orglett.5b02680
• 作为产物：
  描述：

  4-氯-2-硝基苯甲醛 在 盐酸羟胺 作用下， 以 吡啶 为溶剂， 反应 2.0h， 以81%的产率得到2-Nitro-4-chlorbenzaldoxim
  参考文献：
  名称：

  [EN] MACROCYCLIC QUINAZOLINE DERIVATIVES AS ANTIPROLIFERATIVE AGENTS
  [FR] DERIVES DE QUINAZOLINE MACROCYCLIQUE UTILISES COMME AGENTS ANTIPROLIFERATIFS

  摘要：

  本发明涉及公式（I）的化合物，其N-氧化物形式，药用可接受的加合物盐及其立体化异构形式，其中Z代表O、CH2、NH或S；特别是Z代表NH；Y代表-C3-9烷基，-C3-9烯基，-C3-9炔基，-C3-7烷基-CO-NH-（可选择地被氨基，单或双（C1-4烷基）氨基或C1-4烷氧羰氨基取代），-C3-7烯基-CO-NH-（可选择地被氨基，单或双（C1-4烷基）氨基或C1-4烷氧羰氨基取代），C1-5烷氧基-C1-5烷基，-C1-5烷基-NR13-，-C1-5烷基，-C1-5烷基-NR14-CO-C1-5烷基，-C1-5烷基-CO NR15-C1-5烷基，-C1-6烷基-CO-NH-，-C1-6烷基-NH-CO-，-C1-3烷基-NH-CS-Het20-，-C1-3烷基-NH-CO-Het20-，-C1-2烷基-CO-Het21-CO-，-Het22-CH2-CO-NH-C1-3烷基-，-CO-NH-C1-6烷基-，-NH-CO-C1-6烷基-，-CO-C1-7烷基-，-C1-7烷基-CO-，-C1-6烷基-CO-C1-6烷基-，-C1-2烷基-NH-CO-CR16R17-NH-，-C1-2烷基-CO-NH-CR18R19-CO-，-C1-2烷基-CO-NR20-C1-3烷基-CO-，C1-2烷基-NR21-CH2-CO-NH-C1-3烷基-，或-NR22-CO-C1-3烷基-NH-；X1代表直接键，O或-O-C1-2烷基-，CO，-CO-C1-2烷基-，NR11，-NR11-C1-2烷基-，CH2-，-O-N=CH-或-C1-2烷基-；X2代表直接键，O，-O-C1-2烷基-，CO，-CO-C1-2烷基-，NR12，-NR12-C1-2烷基-，-CH2-，-O-N=CH-或-C1-2烷基-。本发明化合物的生长抑制效应和抗肿瘤活性已在体外实验中，在EGFR受体酪氨酸激酶的酶促活性测定中得到证明。

  公开号：

  WO2004105765A1

文献信息

• Synthesis, Characterization, DFT mechanistic study, Antibacterial Activity, Molecular modeling, and ADMET properties of novel chromone-isoxazole hybrids
  作者：Rachid Bouzammit、Salim Belchkar、Mohamed El Fadili、Youssra Kanzouai、Noura Aflak、Mohammed Chalkha、Lahoucine Bahsis、Asmae Nakkabi、Mohamed Bakhouch、Emese Gal、Luiza Ioana Gaina、Ghali AL Houari

  DOI：10.1016/j.molstruc.2024.138770

  日期：2024.10

  regioselectivity and the mechanistic study of the 1,3-DC reaction were further highlighted and explained using Density Functional Theory (DFT) calculations with the B3LYP/6–31G(d,p) basis set and Electron Localization Function (ELF) analysis. Moreover, the antibacterial screening shows that some compounds exhibit good efficacy against the tested bacterial strains. In addition, molecular docking studies were carried

  一系列包含异恶唑环的新型杂环已成功合成、表征并评估其抗菌反应。合成的化合物通过随后的N-烷基化和1,3-偶极环加成反应获得，其结构通过光谱技术（1H NMR、13C NMR和2D HSQC）鉴定，并通过质谱（HRMS）确认。光谱数据还表明，1,3-偶极环加成（1,3-DC）反应以区域特异性方式进行，仅产生一种环加合物。使用密度泛函理论 (DFT) 计算和 B3LYP/6–31G(d,p) 基组和电子定位函数 (ELF) 分析进一步强调和解释了观察到的区域选择性和 1,3-DC 反应的机理研究。此外，抗菌筛选表明，一些化合物对测试的菌株表现出良好的功效。此外，还进行了分子对接研究，以突出最活跃的分子与 、 和 菌株受体之间的相互作用模式。结果表明，所研究的化合物有效地对接至每个负责蛋白质的活性位点，具有高蛋白质结合能（kcal/mol）。最后，ADMET 性质的预测表明，除了化合物 和 之外
• Functional hyperandrogenism detected by corticotropin and GnRH-analogue stimulation tests in women affected by apparently idiopathic hirsutism
  作者：Riccardo Rossi、L. Tauchmanovà、A. Luciano、R. Valentino、S. Savastano、C. Battista、M. Di Martino、G. Lombardi

  DOI：10.1007/bf03343881

  日期：2001.7

  The etiologic diagnosis of hirsutism is often difficult. Previous studies have reported normal basal androgen and SHBG concentrations in 33-50% of hirsute women, suggesting the presence of an "idiopathic" form of hirsutism as the most frequent cause of this problem. The recent use of GnRH-analogues together with the corticotropin stimulation test allows better understanding of whether the cause of hirsutism is androgen excess and, if so, whether the origin of the latter is ovarian, adrenal or both. The present study evaluated adrenal and ovarian function in 48 young hirsute women as well as in 78 normal women matched for body mass index and age, who acted as control group. To determine ovarian function, a single 100-mug dose of GnRH analogue triptorelin was injected sc; thereafter, gonadotropins, 17-hydroxyprogesterone (17-OHP), Delta4-androstenedione (Delta4), total testosterone (T) and estradiol were determined. To better understand the adrenal function, 250 mug of 1,24 ACTH were administrated as iv infusion for 5 h, and plasma cortisol (F), 17-OHP, Delta4, DHEAS, T, 11-desossicortisol were measured. The combined use of these two stimulation tests was able to detect mild to moderate abnormalities in the steroidogenesis of ovaries alone (23%), adrenals alone (16.6%), or both (35.4%) in most hirsute women (75%) with otherwise normal baseline androgen concentrations. In particular, patients showed significantly increased responses of 17-OHP, Delta4, total T, 11-desossicortisol, and F to 1,24-ACTH administration. Moreover, they also had significantly higher 17-OHP and T responses to triptorelin. In conclusion, milder forms of functional ovarian and/or adrenal hyperandrogenism, similar to those found in clearly hyperandrogenic women, were observed and could be an underlying mechanism of idiopathic hirsutism. (J. Endocrinol. Invest. 24: 491-498, 2001) (C) 2001, Editrice Kurtis.
• Sachs; Sichel, Chemische Berichte, 1904, vol. 37, p. 1873
  作者：Sachs、Sichel

  DOI：——

  日期：——