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Related Concept Videos

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds

In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as annulenes. In...
Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
VSEPR Theory02:37

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...

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Related Experiment Video

Updated: Jul 14, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

ChemDB update--full-text search and virtual chemical space.

Jonathan H Chen1, Erik Linstead, S Joshua Swamidass

  • 1Institute for Genomics and Bioinformatics, School of Information and Computer Sciences, University of California, Irvine, USA.

Bioinformatics (Oxford, England)
|June 30, 2007
PubMed
Summary

ChemDB is a comprehensive chemical database offering access to nearly 5 million small molecules. It provides advanced search capabilities for drug discovery and systems biology research.

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Last Updated: Jul 14, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
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Area of Science:

  • * Chemical informatics
  • * Cheminformatics
  • * Drug discovery

Background:

  • * ChemDB is a publicly available chemical database.
  • * Contains nearly 5 million commercially available small molecules.
  • * Supports applications in synthetic chemistry, systems biology, and drug discovery.

Purpose of the Study:

  • * To present the features and recent developments of the ChemDB database.
  • * To highlight the database's utility for chemical structure and text-based searches.
  • * To showcase advanced search functionalities including fuzzy matching and reaction modeling.

Main Methods:

  • * Development and optimization of chemical structure and substructure retrieval algorithms.
  • * Implementation of a text-based search engine with extensive vendor annotations.
  • * Integration of reaction models for virtual chemical space exploration.

Main Results:

  • * Achieved sub-second full database searches through optimized retrieval algorithms.
  • * Enabled efficient searching of compounds using over 65 million annotations from 150+ vendors.
  • * Incorporated fuzzy text matching for robust chemical name searches.
  • * Developed reaction models for virtual synthesis exploration.

Conclusions:

  • * ChemDB serves as a valuable resource for accessing and searching a large collection of small molecules.
  • * Enhanced search functionalities improve efficiency and accuracy in chemical research.
  • * The database facilitates exploration of both existing and hypothetical chemical compounds.