Abstract
A 13C-NMR database system is described for the spectra of pure organic compounds obtained under the complete decoupling of the 1H-NMR. In this database the peak positions, the relative intensities, and the line widths for broad lines are included, together with the spectral assignments given in the structural formula. Since the relative intensities depend on the measuring conditions, the sample and measuring conditions are also included in the database. The spectral pattern with a Lorentzian line shape is generated for user’s access. The data structure and the problems in constructing the 13C-NMR database are discussed, especially for the spectral assignments, the splittings due to the coupling with the magnetic nuclei other than 1H, the relative intensities, and other important points concerning the reliability of the database.
Similar content being viewed by others
References
W. Bremser, Angew. Chem. Int Ed. Engl. 27, 247 (1988).
“Databank INKADATA”, Fachinformationszentrum für Energie, Physik, Mathematik GmbH, Eggenstein-Leopoldshafen.
J. R. Rumble, Jr. and D. R. Lide, Jr., J. Chem. Inf. Comput. Sci., 25, 231 (1985).
“C-13 NMR SEARCH SYSTEM in Chemical Information System”, Chemical Information System, Inc., Baltimore.
“Sadlter Spectra,13CNMR Search Libraries”, Sadtler Research Laboratories, St. Philadelphia.
E. Breitmaier, G. Haas and W. Voelter, “Atlas of Carbon-13 NMR Data”, Vol. 1-3, Heyden, London (1979).
B. E. Mann and B. F. Taylor, “13CNMR Data for Organometallic Compounds”, Academic Press, London (1981).
F. Toda and T. Oshima, “Handbook of 13CNMR Spectra”, Sankyo-Shuppan, Tokyo (1981).
O. Yamamoto, K. Someno, N. Wasada, J. Hiraishi, K. Hayamizu, K. Tanabe, T. Tamura and M. Yanagisawa, Anal. Sci., 4, 233 (1988).
O. Yamamoto, K. Hayamizu and M. Yanagisawa, Anal. Sci., 4, 347 (1988).
O. Yamamoto, K. Hayamizu and M. Yanagisawa, Anal. Sci. 4, 455 (1988).
O. Yamamoto and K. Hayamizu, Kagaku to Kogyo, 31, 152 (1978), in Japanese.
J. B. Stothers, “Carbon-13 NMR Spectroscopy”, Academic Press, New York (1972).
E. Breitmaier and W. Voelter, “13C-NMR Spectroscopy”, 2nd ed., Verlag Chemie, Weinheim (1978).
For example, J. W. Blunt and J. B. Stothers, Org. Magn. Reson., 9, 439 (1977).
F. D. Gunstone, M. R. Pollard, C. M. Scrimgeour and H. S. Vedanayagam, Chem. Phys. Lipids, 18, 115 (1977).
D. F. Ewing, Org. Magn. Reson., 12, 499 (1979)
F. D. Gunstone, M. R. Pollard, C. M. Scrimgeour and P. E. Hansen, Org. Magn. Reson., 12, 109 (1979).
D. J. Cookson and B. E. Smith, Org. Magn. Reson., 16 111 (1981).
O. Yamamoto, K. Hayamizu and M. Yanagisawa, to be published.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Yamamoto, O., Hayamizu, K. & Yanagisawa, M. Construction of Carbon-13 Nuclear Magnetic Resonance Database System with Intensities. ANAL. SCI. 4, 461–466 (1988). https://doi.org/10.2116/analsci.4.461
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.2116/analsci.4.461