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. Author manuscript; available in PMC: 2010 Feb 18.
Published in final edited form as: J Am Chem Soc. 2009 Feb 18;131(6):2338–2347. doi: 10.1021/ja808311s

Table 1.

Comparison of the theoretical and experimental O=C-C=C-NH- stretching frequencies of a model trans-enamine acyl-enzyme and isotopologues.

graphic file with name nihms90005t1.jpg

A
trans-enamine
(-NH-)
B
trans-enamine
(-ND-)
C
trans-enamine
(-ND-, D at C6)
Theoretical
O=C-C=C-N- stretch (cm−1)
1594 1590 1579
Experimental
O=C-C=C-N- stretch (cm−1)
1595 - 1581