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NMR Spectroscopy of Benzene Derivatives01:34

NMR Spectroscopy of Benzene Derivatives

8.4K
Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling...
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Aromatic Compounds: Overview01:25

Aromatic Compounds: Overview

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In general, the term ‘aromatic’ indicates a pleasant smell or fragrance from fresh flowers, freshly prepared coffee, etc. In the early history of organic chemistry, many benzene derivatives were isolated from the pleasant odor oils of the plants. For example, vanillin was isolated from the oil of vanilla, methyl salicylate from the oil of wintergreen, and cinnamaldehyde from the oil of cinnamon. They all had a pleasant odor; hence the name aromatic was given.
In 1825, Faraday...
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Five-Membered Heterocyclic Aromatic Compounds: Overview01:13

Five-Membered Heterocyclic Aromatic Compounds: Overview

4.0K
Heterocyclic aromatic compounds are cyclic compounds that are aromatic and have one or more heteroatoms—atoms other than carbon, in the ring. Depending upon the number of atoms present in the ring, they can be either five or six-membered. Examples of five-membered heterocyclic aromatic compounds include pyrrole, furan, thiophene, and imidazole. Pyrrole consists of one nitrogen atom having one lone pair of electrons. Furan and thiophene have one oxygen and one sulfur heteroatom,...
4.0K
Benzene to 1,4-Cyclohexadiene: Birch Reduction Mechanism01:18

Benzene to 1,4-Cyclohexadiene: Birch Reduction Mechanism

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Birch reduction uses solvated electrons as reducing agents. The reaction converts benzene to 1,4-cyclohexadiene. The reaction proceeds by the transfer of a single electron to the ring to form a benzene radical anion. This anion is highly basic—it abstracts a proton from the alcohol to form a cyclohexadienyl radical. Another single electron transfer gives the cyclohexadienyl anion. A proton transfer from the alcohol forms 1,4-cyclohexadiene. Since this reduction occurs via radical anion...
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Nomenclature of Aromatic Compounds with Multiple Substituents01:11

Nomenclature of Aromatic Compounds with Multiple Substituents

7.9K
When more than one substituent is present on the benzene ring, the IUPAC nomenclature depends on the number of substituents present.
For disubstituted benzene derivatives, with two groups attached to the benzene ring, three constitutional isomers are possible. For example, consider dimethyl benzene, often called xylene, where the second methyl group can be substituted at the second, third, or fourth carbon. The relative position of the substituents is represented by prefixes ortho, meta, or...
7.9K
Nomenclature of Aromatic Compounds with a Single Substituent01:23

Nomenclature of Aromatic Compounds with a Single Substituent

8.2K
Benzene is the simplest aromatic hydrocarbon or arene. The IUPAC names for simple monosubstituted benzene derivatives are derived by adding the substituent's name as a prefix to the parent benzene. For example, halobenzene, where the halogen could be fluoro (F), chloro (Cl), bromo (Br), and iodo (I).
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Preparation of Gynura bicolor DC samples for High-Resolution Tandem Mass Spectrometry
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CBPDdb: a curated database of compounds derived from Coumarin-Benzothiazole-Pyrazole.

Shailima Rampogu1, Mohammed Rafi Shaik2, Merajuddin Khan2

  • 1Cachet Big Data Lab, Hyderabad, Telangana 500045, India.

Database : the Journal of Biological Databases and Curation
|September 13, 2023
PubMed
Summary

A new web server, CBPDdb, was developed using R-shiny to host small-molecule data for coumarin, benzothiazole, and pyrazole derivatives. This tool aids researchers in screening potential disease inhibitors by providing access to curated compound information and descriptors.

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Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Drug discovery

Background:

  • Small molecules are crucial in drug discovery.
  • Efficient databases are needed to manage and analyze small-molecule data.
  • Existing tools may lack specific functionalities for curated compound libraries.

Purpose of the Study:

  • To develop a user-friendly web server (CBPDdb) for accessing and analyzing curated small-molecule data.
  • To facilitate the screening of potential inhibitors for various diseases.
  • To provide a flexible platform adaptable for creating other small-molecule databases.

Main Methods:

  • Utilized R-shiny to build the CBPDdb web server.
  • Curated data for coumarin, benzothiazole, and pyrazole derivatives from literature.
  • Employed ChemDraw and Discovery Studio Visualizer for 2D structure generation (.sdf files).
  • Processed compound data using ChemmineR and dplyr within the R-shiny app.
  • Integrated JSME 2D sketcher and propOB for descriptor calculation and filtering.

Main Results:

  • Generated a comprehensive dataframe of 1146 small molecules.
  • Enabled users to download filtered data in .csv and .sdf formats.
  • Allowed download of entire compound datasets in .sdf format.
  • Provided a functional web server accessible at https://srampogu.shinyapps.io/CBPDdb_Revised/.

Conclusions:

  • The CBPDdb web server effectively provides access to curated small-molecule data for coumarin, benzothiazole, and pyrazole derivatives.
  • The developed methodology can be extended to create diverse small-molecule databases.
  • CBPDdb serves as a valuable resource for researchers involved in early-stage drug discovery and inhibitor screening.