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An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations

✍ 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 single‐bond 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

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## 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

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