¹³C-NMR-shift prediction of acyclics (C1-C6, all isomers; C8, alkenes, alkines) and rings (C3-C8 isocyclics; aromatics like benzene, naphthalene, anthracene and quinoline; and decalines).

 Data input, storage and retrieval for ¹³C-NMR data from own spectra or literature values. Built in formula checks, retrieval of name segments or empirical formulas, spectral display (including comparison of two spectra) and printout. Presently roughly 700 spectra are contained in the beta-version.

 The ring-shift prediction module handles the structures mentioned above. Especially parametrized are the Cyclohexanes, where you can distinguish between axial and equatorial substituents together with a built in module for calculating the average composition of the two possible conformers (by A-values) and the resulting averaged shifts. Please note the Benzene derivatives, where some shift corrections have been introduced as to improve the shifts of polysubstituted aromatics. Both features are not included in any other commmercially or academically available program like e.g. the ChemWindows/¹³C-NMR-module or CSPEC. The latter feature is published in Magn. Res. Chem. 34, 395-406 (1996).

 The acyclics-shift prediction module handles all structures mentioned above. The alkanes up to now do not include steric or strain corrections (will be added in further versions).

 The program is written in a form as to allow the user to enter his own shift-increments or correction values, as well as for an easy input of new (own or literature) data.

 As this program is still under development, any suggestions for improvements, corrections or wanted additional features would be highly welcome. Please use the contact given below.