Lignin_cw_compound_3026 (C21 H28 O6)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 376.44342
This is of the category: b-O-4 Dimers, 3-Carbon Sidechain
Concentration: Saturated (Source: Sally Ralph)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 13.76 | 1 |
| C5 | BB | 24.51 | 1 |
| C9 | A | 37.28 | 1 |
| C6 | BA | 38.39 | 1 |
| C2 | AOMe | 55.81 | 1 |
| C3 | BOMe | 55.97 | 1 |
| C4 | BOMe | 55.97 | 1 |
| C13 | G | 62.17 | 1 |
| C16 | B | 84.36 | 1 |
| C11 | B2 | 105.42 | 1 |
| C12 | B6 | 105.42 | 1 |
| C10 | A2 | 1112.20 | 1 |
| C8 | A5 | 1114.15 | 1 |
| C7 | A6 | 1122.03 | 1 |
| C15 | A1 | 130.19 | 1 |
| C21 | B4 | 133.40 | 1 |
| C14 | B1 | 138.77 | 1 |
| C17 | A4 | 143.99 | 1 |
| C21 | A3 | 146.31 | 1 |
| C19 | B3 | 152.99 | 1 |
| C20 | B5 | 152.99 | 1 |
| H28 | BG | 0.928 | 1 |
| H29 | BG | 0.928 | 1 |
| H30 | BG | 0.928 | 1 |
| H40 | BB | 1.614 | 1 |
| H41 | BB | 1.614 | 1 |
| H42 | BA | 2.513 | 1 |
| H43 | BA | 2.513 | 1 |
| H46 | A1 | 2.966 | 1 |
| H47 | A2 | 3.192 | 1 |
| H51 | G1 | 3.418 | 1 |
| H52 | G2 | 3.54 | 1 |
| H54 | GOH | 3.56 | 1 |
| H31 | AOMe | 3.805 | 1 |
| H32 | AOMe | 3.805 | 1 |
| H33 | AOMe | 3.805 | 1 |
| H34 | BOMe | 3.831 | 1 |
| H35 | BOMe | 3.831 | 1 |
| H36 | BOMe | 3.831 | 1 |
| H39 | BOMe | 3.831 | 1 |
| H37 | BOMe | 3.831 | 1 |
| H38 | BOMe | 3.831 | 1 |
| H53 | B | 4.150 | 1 |
| H49 | B2 | 6.392 | 1 |
| H50 | B6 | 6.392 | 1 |
| H44 | A6 | 6.745 | 1 |
| H45 | A5 | 6.809 | 1 |
| H48 | A2 | 6.796 | 1 |
| H55 | ArOH | 5.698 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 14.06 | 1 |
| C5 | BB | 25.30 | 1 |
| C9 | A | 38.00 | 1 |
| C6 | BA | 38.91 | 1 |
| C2 | AOMe | 56.17 | 1 |
| C3 | BOMe | 56.41 | 1 |
| C4 | BOMe | 56.41 | 1 |
| C13 | G | 62.77 | 1 |
| C16 | B | 85.24 | 1 |
| C11 | B2 | 106.55 | 1 |
| C12 | B6 | 106.55 | 1 |
| C10 | A2 | 113.87 | 1 |
| C8 | A5 | 115.50 | 1 |
| C7 | A6 | 122.78 | 1 |
| C15 | A1 | 130.81 | 1 |
| C21 | B4 | 134.92 | 1 |
| C14 | B1 | 139.25 | 1 |
| C17 | A4 | 145.78 | 1 |
| C21 | A3 | 148.03 | 1 |
| C19 | B3 | 154.09 | 1 |
| C20 | B5 | 154.09 | 1 |
| H28 | BG | 0.917 | 1 |
| H29 | BG | 0.917 | 1 |
| H30 | BG | 0.917 | 1 |
| H40 | BB | 1.619 | 1 |
| H41 | BB | 1.619 | 1 |
| H42 | BA | 2.523 | 1 |
| H43 | BA | 2.523 | 1 |
| H46 | A1 | 2.941 | 1 |
| H47 | A2 | 3.077 | 1 |
| H51 | G1 | 3.392 | 1 |
| H52 | G2 | 3.483 | 1 |
| H54 | GOH | 3.5 | 1 |
| H31 | AOMe | 3.809 | 1 |
| H32 | AOMe | 3.809 | 1 |
| H33 | AOMe | 3.809 | 1 |
| H34 | BOMe | 3.817 | 1 |
| H35 | BOMe | 3.817 | 1 |
| H36 | BOMe | 3.817 | 1 |
| H39 | BOMe | 3.817 | 1 |
| H37 | BOMe | 3.817 | 1 |
| H38 | BOMe | 3.817 | 1 |
| H53 | B | 4.128 | 1 |
| H49 | B2 | 6.540 | 1 |
| H50 | B6 | 6.540 | 1 |
| H44 | A6 | 6.711 | 1 |
| H45 | A5 | 6.740 | 1 |
| H48 | A2 | 6.892 | 1 |
| H55 | ArOH | 7.349 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 13.73 | 1 |
| C5 | BB | 24.10 | 1 |
| C9 | A | 36.86 | 1 |
| C6 | BA | 37.64 | 1 |
| C2 | AOMe | 55.51 | 1 |
| C3 | BOMe | 55.81 | 1 |
| C4 | BOMe | 55.81 | 1 |
| C13 | G | 61.65 | 1 |
| C16 | B | 83.39 | 1 |
| C11 | B2 | 105.58 | 1 |
| C12 | B6 | 105.58 | 1 |
| C10 | A2 | 113.58 | 1 |
| C8 | A5 | 115.06 | 1 |
| C7 | A6 | 121.64 | 1 |
| C15 | A1 | 129.36 | 1 |
| C21 | B4 | 133.46 | 1 |
| C14 | B1 | 137.62 | 1 |
| C17 | A4 | 144.60 | 1 |
| C21 | A3 | 147.11 | 1 |
| C19 | B3 | 152.76 | 1 |
| C20 | B5 | 152.76 | 1 |
| H28 | BG | 0.886 | 1 |
| H29 | BG | 0.886 | 1 |
| H30 | BG | 0.886 | 1 |
| H40 | BB | 1.573 | 1 |
| H41 | BB | 1.573 | 1 |
| H42 | BA | 2.753 | 1 |
| H43 | BA | 2.753 | 1 |
| H46 | A1 | 2.871 | 1 |
| H47 | A2 | 3.35 | 1 |
| H51 | G1 | 3.35 | 1 |
| H52 | G2 | 3.35 | 1 |
| H54 | GOH | 3.35 | 1 |
| H31 | AOMe | 3.35 | 1 |
| H32 | AOMe | 3.35 | 1 |
| H33 | AOMe | 3.35 | 1 |
| H34 | BOMe | 3.708 | 1 |
| H35 | BOMe | 3.708 | 1 |
| H36 | BOMe | 3.708 | 1 |
| H39 | BOMe | 3.708 | 1 |
| H37 | BOMe | 3.708 | 1 |
| H38 | BOMe | 3.708 | 1 |
| H53 | B | 4.068 | 1 |
| H49 | B2 | 6.465 | 1 |
| H50 | B6 | 6.465 | 1 |
| H44 | A6 | 6.583 | 1 |
| H45 | A5 | 6.641 | 1 |
| H48 | A2 | 6.763 | 1 |
| H55 | ArOH | 8.634 | 1 |