– | Compound name | 13C (ppm) from HSQC | 1H (ppm) (functional group or specific H, multiplicity) | Coupling constant J (Hz) |
---|---|---|---|---|
1 | Acetate | 26.14 (CH3) | 1.90(CH3, s) | – |
2 | Alanine | 18.93 (Cβ) | 1.46 (Hβ, d) | 7.25 |
53.5 (Cα) | 3.77(Hα, q) | 7.23 | ||
3 | Arginine | 26.6(Cγ) | 1.64 (Hγ, m) | – |
26.5(Cβ) | 1.88 (Hβ, m) | – | ||
57.03(Cα) | 3.75 (Hα, m) | – | ||
4 | Asparagine | 37.5 (Cβ) | 2.94 (Hβ, dd) | 4.16,16.8 |
 | 2.85 (Hβ, dd) | 7.74,16.8 | ||
5 | Betaine | 56.23 (CH3) | 3.24 (CH3, s) | – |
69.19 (CH2) | 3.89 (CH2, s) | – | ||
6 | Choline | 56.81 (Cγ) | 3.19 (Hγ, s) | – |
70.38 (Cβ) | 3.50 (Hβ, m) | – | ||
7 | Dimethylamine | 37.0 (CH3) | 2.71(CH3, s) | – |
8 | Formate | – | 8.44 (CH, s) | – |
9 | Fructose | 71.95 | 3.98 (5CH, m) | – |
78.20 | 4.12 (3CH, m) | – | ||
10 | Fumarate | 138.12 (CH) | 6.51 (CH, s) | – |
11 | Gallic acid | 7.02 (CH) | 112.119 (CH, s) | – |
12 | Glucose | 74.41 (2αCH) | 3.52 (2αCH, m) | – |
72.58 (4CH) | 3.40 (4CH, m) | – | ||
63.70 (6CH) | 3.74 (5βCH, m | – | ||
98.92 (1αCH) | 4.66 (1αCH, d) | 7.86 | ||
13 | Glutamine | 29.08 (Cβ) | 2.14 (Hβ, m) | – |
57.09 (Cα) | 3.76 (Hα, t) | 6.40 | ||
14 | Glycine | 44.34 (Cα) | 3.55 (Hα, s) | – |
15 | Homoserine | 35.12 (C β) | 2.02 (Hβ, m) | – |
16 | Isoleucine | 17.54 (Cγ) | 1.00 (Hγ, d) | 7.01 |
26.83 (Cγ) | 1.24 (Hγ, m) | – | ||
17 | myo-Inositol | 77.0 | 3.3 (CH,t) | Â |
73.8 | 3.6(CH, t) | Â | ||
18 | Mannitol | 65.98 | 3.85 (CH2, dd) | Â |
73.48 | 3.76(CH, d) | Â | ||
19 | Pyroglutamate | 27.9 (Cβ) | 2.4 (Hγ,m) | – |
60.9 (Cα) | 4.2(Hα, dd) | 9.0, 5.9 | ||
20 | Pyruvate | 29.33 (CH3) | 2.36 (CH3, s) | – |
21 | Succinate | 37.14 (CH2) | 2.39 (CH2, s) | – |
22 | Sucrose | 72.1 (3CH) | 3.48 (3CH, m) | – |
64.2 (1CH2) | 3.69 (1CH2, s) | – | ||
79.8 (3CH) | 4.22 (3CH, d) | 8.82 | ||
95.1 (1CH) | 5.42 (1CH, d) | 3.90 | ||
23 | trans-Aconitate | 40.4 (CH2) | 3.43 (CH2, s) | – |
134.0 (CH) | 6.56 (CH, s) | – | ||
24 | Trigonelline | 148.2 (2CH) | 9.10 (CH, s) | – |
147.4 (4,6CH) | 8.84 (CH, t) | Â | ||
130.5 (5CH) | 8.08 (CH, t) | 8.80 7.37 | ||
51.05 (1CH3) | 4.4 (CH3, s) | Â | ||
25 | Trimethylamine | 47.3 (CH3) | 2.87 (CH3, s) | – |
26 | Valine | 20.83 (Cγ) | 0.97 (Hγ, d) | 7.02 |
19.53 (Cγ) | 1.03 (Hγ, d) | 7.00 | ||
27 | Xanthine | 140.3 (CH) | 7.90 (CH, s) | – |