Abstract
This paper describes the characteristics of a free web-based spectral database for the chemical research community, containing 13C NMR spectra data from more than 4.000 natural compounds. The number of entries is constantly growing. This database allows for searches by chemical structure, substructure, name, family compounds, and by spectral features i.e. chemical shifts and multiplicities, which enable the structural elucidation of known and unknown compounds by comparison of their 13C NMR data.
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López-Pérez, J.L., Theron, R., del Olmo, E., Díez, D., Vaquero, M., Adserias, J.F. (2006). Application of Chemoinformatics to the Structural Elucidation of Natural Compounds. In: Corchado, E., Yin, H., Botti, V., Fyfe, C. (eds) Intelligent Data Engineering and Automated Learning – IDEAL 2006. IDEAL 2006. Lecture Notes in Computer Science, vol 4224. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11875581_136
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DOI: https://doi.org/10.1007/11875581_136
Publisher Name: Springer, Berlin, Heidelberg
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