An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations
β Scribed by K. A. Blinov; M. E. Elyashberg; S. G. Molodtsov; A. J. Williams; E. R. Martirosian
- Publisher
- Springer
- Year
- 2001
- Tongue
- English
- Weight
- 170 KB
- Volume
- 369
- Category
- Article
- ISSN
- 1618-2650
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## Abstract A method for structure validation based on the simultaneous analysis of a 1D ^1^H NMR and 2D ^1^Hο£Ώ^13^C singleβbond correlation spectrum such as HSQC or HMQC is presented here. When compared with the validation of a structure by a 1D ^1^H NMR spectrum alone, the advantage of including a
## REFERENCE DATA carbons, for various substituent groups and positions were carried out by gated decoupling with NOE. ## RESULTS AND DISCUSSION The I3C NMR chemical shifts of the compounds are shown in Tables 123; 'J(CH) and long-range coupling constants of 2, 9, 13 and 18, measured by gated d
## Abstract ^13^C and ^15^N NMR chemical shifts were measured for __N__^1^βalkylβ__N__^2^βarylthioureas. The absence of decoalescence of the __N__^1^βalkyl group carbon signals down to 190 K, the europiumβinduced chemical shifts and the molecular mechanics calculations indicate that the preferred c