-------　NMR Chemical Shift Prediction

CAST/CNMR - ¹³C NMR Chemical Shift and Structure Prediction System

CAST/CNMR is a system for ¹³C NMR chemical shift prediction and structure elucidation using a structure-NMR spectral database. CAST/CNMR is the first system that ensures prediction of ¹³C NMR chemical shift values that is sufficiently accurate for practical use by highly experienced structure analysts.

CAST Coding and Highly Accurate Prediction

We achieved highly accurate prediction base on careful deliberation on significant factors in the NMR prediction, including stereochemistry, from the viewpoint of practical analysis of complicated structures and on description of the factors with a CAST coding method used to construct the structure-NMR spectral database.

Practical Applications to Natural Products

CAST/CNMR has been applied to several practical problems in structural analyses of natural products and their synthetic intermediates.

Availability

We are offering CAST/CNMR for trial use and evaluation. If interested, contact us at: cheminfo @ nii.ac.jp

References

- Satoh, H., Koshino, H., Funatsu, K., Nakata, T., J. Chem. Inf. Comput. Sci., 40, 622-630 (2000)
- Satoh, H., Koshino, H., Funatsu, K., Nakata, T., J. Chem. Inf. Comput. Sci., 41, 1106-1112 (2001)
- Satoh, H., Koshino, H., Nakata, T., J. Comput. Aided Chem., 3, 48-55(2002) [ PDF file ]
- Satoh, H., Koshino, H., Uzawa, J., Nakata, T., Tetrahedron, 59,4539-4547 (2003)
- Satoh, H., Koshino, H., Uno, T., Koichi, S., Iwata, S.,Nakata, T., Tetrahedron, 61, 7431-7437 (2005)
- Koshino, H., Satoh, H.,Yamada, T., Esumi, Y., Tetrahedron Lett., 47, 4623-4626 (2006)