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¹H and ¹³C NMR Spectroscopic Analysis of Human Saliva

¹ Medical Unit, St. Bartholomews and the Royal London School of Medicine and Dentistry, London E1 1BB, UK; and
² School of Dentistry, The Queen's University of Belfast, Royal Victoria Hospital, Grosvenor Road, Belfast BT12 6BP, Northern Ireland;

View larger version (26K): [in this window] [in a new window]   Figure 1. Single-pulse 1D 1H NMR spectrum of a human salivary supernatant specimen. (a-c) Expanded 0.80-2.50, 2.55-4.20, and 6.85-8.50 ppm regions, respectively, of the 600.13-MHz single-pulse 1H NMR spectrum of a human salivary supernatant specimen (pH value 6.78). A typical spectrum is shown. Abbreviations: A, acetate-CH3; Ala I, alanine-CH3; Bu I, β-hydroxybutyrate -CH3 group protons; Bu II, III, and IV, β-hydroxybutyrate β, β', and protons, respectively (ABX coupling system); iso-But I and II, iso-butyrate-CH3 and -CH group protons, respectively; n-But I, II, and III, n-butyrate , β, and protons, respectively; Chol, choline-N+(CH3)3; DMeN, dimethylamine-CH3; Eth I and II, ethanol-CH3 and -CH2 group protons, respectively; Form, formate-H; Gly, glycine-CH2; His I and II, histidine ABX β protons; His III and IV, histidine imidazole ring protons; Lac I and II, lactate-CH3 and -CH protons, respectively; Leu I, II, III, and IV, leucine , , β, and protons, respectively; MeGu, methylguanidine-CH3; MeN, methylamine-CH3; Meth, methanol-CH3; N-Ac, spectral region for acetamido methyl groups of N-acetyl sugars; Phe I and II, phenylalanine ABX β protons; Phe III, phenylalanine ABX proton; Phe IV, V, and VI, phenylalanine aromatic ring protons; Prop I and II, propionate-CH3 and -CH2 group protons, respectively; Pyr, pyruvate-CH3; Sar I and II, sarcosine-CH3 and -CH2 group protons, respectively; Suc, succinate-CH2; TMAO, trimethylamine oxide ON(CH3)3; TMeN, trimethylamine-CH3; Tyr I and II, tyrosine ABX β protons; Tyr III, tyrosine ABX proton; Tyr IV and V, tyrosine aromatic ring protons; and Val I and II, n-valerate and protons, respectively. Assignments of 1H NMR resonances to methylguanidine, sarcosine, n-valerate, and N-acetylsugars are tentative in this instance.

View larger version (35K): [in this window] [in a new window]   Figure 2. Partial 1H-1H TOCSY NMR spectrum of a human salivary supernatant specimen. A typical spectrum is shown. KEY: 1, saturated fatty acid (terminal end spin system); 2, leucine; 3, saturated fatty acid (intermediate carbon spin system); 4, lysine; 5, unassigned; 6, -aminobutyric acid; 7, ornithine; 8, unassigned; 9, isoleucine; 10, propionate; 11, valine; 12, glutamate; 13, glutamine; 14, proline; 15, unassigned; 16, propane-1,2-diol; 17, unassigned; 18, threonine; 19, unassigned; 20, phosphorylethanolamine; 21, tyrosine; 22, phenylalanine; 23, aspartic acid; 24, alanine; 25, ethanol; 26, lactate; and 27, 28, 29, and 30, unassigned.

Journal of Dental Research, Vol. 81, No. 6, 422-427 (2002)
DOI: 10.1177/154405910208100613


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