Table 3.
1H and 13C chemical shifts of assigned metabolites.
| Metabolite | Assignment | 1H δ (ppm) | Multiplicity [J(Hz)] | 13C δ (ppm) |
|---|---|---|---|---|
| CARBOHYDRATES | ||||
| β-glucose | CH-1 | 4.66 | d [7.92] | |
| CH-2 | 3.25 | dd | ||
| CH-3 | 3.50 | |||
| CH-4 | 3.41 | |||
| CH-5 | 3.46 | |||
| CH2−6,6′ | 3.88; 3.72 | |||
| α-glucose | CH-1 | 5.22 | d [3.82] | |
| CH-2 | 3.53 | |||
| CH-3 | 3.72 | |||
| CH-4 | 3.42 | |||
| CH-5 | 3.84 | |||
| CH2−6,6′ | 3.83; 3.84 | |||
| Sucrose | CH-1 (Glc) | 5.42 | d [3.90] | 93.00 |
| CH-2 (Glc) | 3.57 | dd [3.90; 9.98] | 71.63 | |
| CH-3 (Glc) | t | 72.97 | ||
| CH-4 | 3.48 | t [9.39] | 69.96 | |
| CH-5 | 3.86 | dd | 73.12 | |
| CH2-6 | 3.81 | 60.87 | ||
| CH2-1′ (Fru) | 3.68 | 61.24 | ||
| CH-2′ | 104.58 | |||
| CH-3′ | 4.22 | d [8.80] | 77.38 | |
| CH-4′ | 4.11 | t | 75.34 | |
| CH-5′ | 3.88 | 81.84 | ||
| CH2-6′ | 3.83 | 62.91 | ||
| ORGANIC ACIDS | ||||
| Citric acid | α,γ-CH | 2.57 | dd [HMQC] | 45.82 |
| α′,γ′-CH | 2.69 | dd [HMQC] | 45.82 | |
| Ascorbic acid | CH-4 | 4.54 | d [2.1] | |
| CH-5 | 4.01 | |||
| CH2−6 | 3.73 | |||
| Malic acid | α-CH | 4.31 | dd [10.56; 2.93] | |
| ß-CH | 2.68 | dd [10.56; 2.93] | 43.30 | |
| ß′-CH | 2.38 | dd [15.26; 10.56] | 43.30 | |
| Acetic acid | CH3 | 1.92 | s | |
| AMINO ACID | ||||
| Alanine (Ala) | α-CH | 3.77 | 51.28 | |
| Arginine (Arg) | α-CH | 3.77 | 54.75 | |
| ß-CH2 | 1.92 | 27.70 | ||
| γ-CH2 | 1.68 | 24.20 | ||
| Asparagine (Asn) | α-CH | 4.01 | dd | 50.70 (?) |
| ß-CH | 2.83 | dd [13.94; 8.22] | 34.8 | |
| ß′-CH | 2.99 | dd [13.94; 4.4] | 34.8 | |
| (GABA) | α-CH2 | 2.30 | t [7.30] | 34.60 |
| ß-CH2 | 1.91 | m | 24.00 | |
| γ-CH2 | 3.02 | t [7.5] | 39.60 | |
| Glutamate (Glu) | α-CH | 3.77 | 55.12 | |
| ß-CH | 2.05 | m | 26.58 | |
| ß'-CH | 2.10 | 26.58 | ||
| Glutamine (Gln) | α-CH | 3.77 | 54.78 | |
| ß,ß'-CH2 | 2.15 | m | 26.20 | |
| Isoleucine (Ile) | α-CH | 3.63 | 60.78 | |
| ß-CH | 1.98 | 37.78 | ||
| γ-CH | 1.26 | |||
| γ'-CH | 1.48 | |||
| γ-CH3 | 1.02 | d [7.00] | 16.55 | |
| Leucine (Leu) | α-CH | 3.74 | ||
| ß-CH2 | 1.75 | |||
| γ-CH | 1.68 | |||
| δ-CH3 | 0.96 | d [6.00] | ||
| Lysine (Lys) | α-CH | 3.77 | ||
| ß-CH2 | 1.91 | |||
| γ-CH2 | 1.49 | |||
| δ-CH2 | 1.72 | |||
| Phenylalanine (Phe) | C2, 6, ring | 7.40 | 129.76 | |
| C3, 5, ring | 7.36 | 129.76 | ||
| Proline (Pro) | α-CH | 4.14 | ||
| ß-CH | 2.36 | 31.78 | ||
| ß'-CH | 2.08 | |||
| γ-CH2 | 2.01 | 26.59 | ||
| δ-CH | 3.41 | 48.84 | ||
| Threonine (Thr) | α-CH | 3.60 | ||
| ß-CH | 4.26 | m | 65.93 | |
| Tryptophan (Trp) | CH-4, ring | 7.74 | d [7.99] | |
| CH-5, ring | 7.20 | |||
| CH-6, ring | 7.29 | |||
| CH-7, ring | 7.55 | d [8.22] | ||
| Tyrosine (Tyr) | CH-2,6, ring | 7.20 | d [8.60] | 129.38 |
| CH-3,5, ring | 6.91 | d [8.60] | 117.75 | |
| Valine (Val) | α-CH | 3.62 | ||
| ß-CH | 2.27 | m | 29.50 | |
| γ-CH3 | 1.00 | d [7.04] | 16.87 | |
| γ'-CH3 | 1.04 | d [7.04] | 18.04 | |
| OTHER COMPOUNDS | ||||
| Cytidine | N-CH | 7.84 | d [7.65] | |
| NCH=CH | 6.05 | d [7.55] | ||
| N-CH-O | 5.89 | d [4.12] | ||
| NADP+ | 9.29 | s | ||
| 9.10 | ||||
| 8.82 | ||||
| Imidazolederivatives | 8.34 | |||
| Trigonelline | 9.07 | |||
| 2-oxoglutarate | CH2-C=0 | 2.41 | ||
| dCTP/dTTP | 6.35 | |||
| Thymidine | 6.39 | |||
| Nicotinate | N-CH | 8.59 | ||
| 1-methylnicotinamide | 8.93 | |||