Natural Products Research

The tedious and time-consuming nature of the isolation and characterization of natural products means that the need for good separation, dereplication, and elucidation methods are in heavy demand. In the absence of these methods, there remains a risk of increased development time and labor caused by the potential for wasted experiments.

Over the past 10 years, ACD/Labs has been cognizant of the important role that natural products play in the development of good drug candidates, along with the sheer value that the chemical diversity of these compounds can provide to other industries. ACD/Labs can increase throughput in a natural products laboratory in the following ways:

Elucidate Unknowns Using a Complete Variety of Techniques

One of the heaviest tasks in this field is determining the chemical structure of an unknown natural product. Often times the use of many different sources of analytical data can help improve and accelerate the elucidation process. To read more about a software module that can import NMR, MS, and IR data and automatically suggest structures, visit ACD/Structure Elucidator.

Dereplicate Known Compounds Through Efficient Structural, Spectral, and Data Searches

Before committing too much time to product characterization and evaluation, it is a necessary task to determine whether this compound has been discovered and/or studied before. Search through content databases before elucidation in the following ways:

• Structure/substructure searching and identifying tautomeric forms
• Spectral matching of unknown spectra against reference or in-house libraries
• Searching the databases by chemical shift value and exact mass

Download our application note describing a three stage approach to dereplication by NMR in Adobe .PDF format here.

Relevant Software:
ACD/Structure Elucidator, Non-Spectral Content Databases, and Full Scan Spectral Libraries

Retain Knowledge Assets for In-House Elucidation and Dereplication

In addition to commercially available databases, data collected within the organization should be stored and re-used in one homogenous platform (for a wide variety of instruments and techniques) to accelerate the identification of unknowns.

Relevant Software: ACD/SpecManager

Accelerate Structure Verification of Relevant Compounds

Reduce spectrum-structure interpretation time through assisted verification and autoassignment techniques. More information can be found here.

Develop Quick and Reliable Separations to Isolate Active Compounds

The separation of complex mixtures from natural products is necessary to identify beneficial and harmful species. Cut down on isolation time by developing fast and efficient chromatographic methods. Read more here.

Easy Systematic Naming of Natural Products

Ensure that your business interests are fully protected: use chemical naming software to help name natural products accurately and according to internationally accepted naming conventions. Proper naming is essential to laying a solid foundation for patents and publications in natural product research.

To learn how to facilitate the search for relevant literature or patents, click here.

Create Ironclad Patents and Better Reports

Manage your synthetic work, and quickly assemble quality reports, publications, or patent applications. Read more information on the solutions offered here.