Structure-based predictions of 13C-NMR chemical shifts for a series of 2-functionalized 5-(methylsulfonyl)-1-phenyl-1H-indoles derivatives using GA-based MLR method

Comparison of various density functional

Comparison of various density functional methods for distinguishing stereoisomers based on computed 1H or 13C NMR chemical shifts using diastereomeric penam β-lactams as a test set

✍ Keith W. Wiitala; Christopher J. Cramer; Thomas R. Hoye 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 295 KB

## Abstract Full ^1^H and ^13^C NMR chemical shift assignments were made for two sets of penam β‐lactams: namely, the diastereomeric (2__S__, 5__S__, 6__S__)‐, (2__S__, 5__R__, 6__R__)‐, (2__S__, 5__S__, 6__R__)‐, and (2__S__, 5__R__, 6__S__)‐methyl 6‐(1,3‐dioxoisoindolin‐2‐yl)‐3,3‐dimethyl‐7‐oxo‐4