Skip to main content
SpringerLink
Log in

Substructure Elucidation and Chemical Shift Estimation Using the Nuclear Magnetic Resonance Spectral Database

  • Published:
Analytical Sciences Aims and scope Submit manuscript

Abstract

A computer system for substructure elucidation and chemical shift estimation by the use of nuclear magnetic resonance (NMR) spectra is described. In this system, substructures in a molecule can be elucidated by specifying chemical shift values or ranges, and conversely chemical shift values can be estimated by specifying substructures for both ’H- and 13C-NMR data. The retrieval of data can be performed interactively between ’H- and 13C-NMR data. It is possible to estimate all chemical shift values for a compound by giving its chemical structure. The search file for these purposes is created for signals (or signal groups) from a large number of 1H- and 13C-NMR spectra in our database. The information contained in the search file consists of substructures and the corresponding chemical shift values. A line notation system has been developed to plot chemical structures with spectral assignments of NMR signals and to extract substructures corresponding to particular chemical shift values.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. O. Yamamoto, K. Hayatnizu and M. Yanagisawa, Anal. Sci., 5, 141 (1989).

    Article  CAS  Google Scholar 

  2. O. Yamamoto, K. Hayamizu and M. Yanagisawa, Anal. Sci., 4, 347 (1988).

    Article  CAS  Google Scholar 

  3. O. Yamamoto, K. Hayamizu and M. Yanagisawa, Anal. Sci., 4, 455 (1988).

    Article  CAS  Google Scholar 

  4. O. Yamamoto, K. Hayamizu and M. Yanagisawa, Anal. Sci, 4, 461 (1988).

    Article  CAS  Google Scholar 

  5. O. Yamamoto, K. Someno, N. Wasada, J. Hiraishi, K. Hayamizu, K. Tanabe, T. Tamura and M. Yanagisawa, Anal. Sci., 4, 233 (1988).

    Article  CAS  Google Scholar 

  6. J. W. Emsley, J. Feeney and L. H. Sutcliffe, “High Resolution Nuclear Magnetic Resonance Spectroscopy”, Vol. 2, pp. 753, 838, Pergamon Press, New York (1966).

    Google Scholar 

  7. L. P. Ltndeman and J. Q. Adams, Anal. Chem., 43, 1245 (1971); the recent results are summarized in, for example

    Article  Google Scholar 

  8. E. Brekmaier and W. Voelter, “Carbon-13 NMR Spectroscopy”, 3rd ed., VCH Publishers, Weinheim (1987).

    Google Scholar 

  9. N. A. B. Gray, Progress in N. M. R. Spectrosc, 15, 201 (1982).

    Article  CAS  Google Scholar 

  10. G. W. Small, Anal. Chem., 59, 535A (1987).

    Article  CAS  Google Scholar 

  11. W. Bremser, Angew. Chem. Int. Ed. Engl., 27, 247 (1988).

    Article  Google Scholar 

  12. H. Abe, I. Fujiwara, T. Nishimura, T. Okuyama, T. Kida and S. Sasaki, Computer Enhanced Spectrosc, 1, 55 (1983)

    CAS  Google Scholar 

  13. K. Funatsu, N. Miyabayashi and S. Sasaki, J. Chem. Fnf. Comput. Sci., 28, 18 (1988), and references cited therein.

    CAS  Google Scholar 

  14. E. G. Smith, “The Wiswesser Line-Formula Chemical Notation”, McGraw-Hill Book Co., New York, 1968.

    Google Scholar 

Download references

Author information

Author notes

  1. Osamu Yamamoto

    Present address: Kanda University for International Studies, Wakaba, Chiba, 260, Japan

Authors and Affiliations

  1. National Chemical Laboratory for Industry, Tsukuba, Ibaraki, 305, Japan

    Osamu Yamamoto, Kikuko Hayamizu & Masaru Yanagisawa

Authors
  1. Osamu Yamamoto
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Kikuko Hayamizu
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Masaru Yanagisawa
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Yamamoto, O., Hayamizu, K. & Yanagisawa, M. Substructure Elucidation and Chemical Shift Estimation Using the Nuclear Magnetic Resonance Spectral Database. ANAL. SCI. 5, 645–650 (1989). https://doi.org/10.2116/analsci.5.645

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.2116/analsci.5.645

Keywords

Search

Navigation