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Table 1 Observed 1 H and 13 C chemical shifts and corresponding assignments for major metabolites

From: Novel monosaccharide fermentation products in Caldicellulosiruptor saccharolyticus identified using NMR spectroscopy

Compound Chemical shifts
acetate 184.1 (C1) 1.90 (H2) 25.9 (C2)    
acetoin (3-hydroxybutanone) 2.21 (H1) 27.8 (C1) 218.0 (C2) 75.6 (C3) 1.37 (H4) 21.1 (C4)
(RR/SS) 2,3-butanediol 1.14 (H1) 20.4 (C1) 3.61 (H2) 74.3 (C2)   
ethanol 3.66 (H1) 60.3 (C1) 1.17 (H2) 19.6 (C2)   
ethylene glycol 3.66 (H1) 65.3 (C1)     
glycerol 3.65 (H1a) 3.55 (H1b) 65.2 (C1) 3.78 (H2) 74.8 (C2)  
hydroxyacetone (1-hydroxypropanone) 4.37 (H1) 70.0 (C1) 215.3 (C2) 2.15 (H3) 27.2 (C3)  
lactate 185.2 (C1) 4.11 (H2) 70.8 (C2) 1.33 (H3) 22.7 (C3)  
propylene glycol (1,2-propanediol) 3.54 (H1a) 3.43 (H1b) 69.3 (C1) 3.87 (H2) 70.6 (C2) 1.13 (H3) 20.7 (C3)
  1. Multiplicities in 1-D 1H spectra and observation of the expected cross peaks in 2-D COSY, HSQC, and HMBC spectra confirmed these assignments. All shifts are in agreement with expected and previously reported values.