Lignin_cw_compound_3019 (C30 H30 O9)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 534.5538
This is of the category: More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid
Concentration: Saturated (Source: Sally Ralph)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C3 | CGOMe | 51.55 | 1 |
| C2 | BGOMe | 51.59 | 1 |
| C1 | A3OMe | 55.92 | 1 |
| C19 | G | 61.43 | 1 |
| C27 | A | 78.70 | 1 |
| C30 | B | 81.89 | 1 |
| C18 | A2 | 109.26 | 1 |
| C15 | A5 | 114.48 | 1 |
| C16 | BB | 115.68 | 1 |
| C9 | CB | 115.86 | 1 |
| C6 | C2 | 116.24 | 1 |
| C7 | C6 | 116.24 | 1 |
| C4 | B2 | 116.54 | 1 |
| C5 | B6 | 116.54 | 1 |
| C5 | A6 | 120.21 | 1 |
| C21 | C1 | 127.73 | 1 |
| C20 | B1 | 128.00 | 1 |
| C22 | A1 | 128.67 | 1 |
| C11 | B3 | 129.57 | 1 |
| C12 | B5 | 129.57 | 1 |
| C13 | C3 | 129.61 | 1 |
| C14 | C5 | 129.61 | 1 |
| C9 | CA | 144.12 | 1 |
| C8 | BA | 144.23 | 1 |
| C25 | A4 | 145.72 | 1 |
| C26 | A3 | 146.78 | 1 |
| C24 | C4 | 159.14 | 1 |
| C23 | B4 | 159.81 | 1 |
| C29 | CG | 167.62 | 1 |
| C28 | BG | 167.63 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C3 | CGOMe | 51.52 | 1 |
| C2 | BGOMe | 51.53 | 1 |
| C1 | A3OMe | 56.26 | 1 |
| C19 | G | 61.42 | 1 |
| C27 | A | 79.32 | 1 |
| C30 | B | 82.67 | 1 |
| C18 | A2 | 112.00 | 1 |
| C15 | A5 | 115.55 | 1 |
| C16 | BB | 116.15 | 1 |
| C9 | CB | 116.25 | 1 |
| C6 | C2 | 117.23 | 1 |
| C7 | C6 | 117.23 | 1 |
| C4 | B2 | 117.34 | 1 |
| C5 | B6 | 117.34 | 1 |
| C5 | A6 | 121.43 | 1 |
| C21 | C1 | 128.19 | 1 |
| C20 | B1 | 128.22 | 1 |
| C22 | A1 | 129.37 | 1 |
| C11 | B3 | 130.46 | 1 |
| C12 | B5 | 130.46 | 1 |
| C13 | C3 | 130.48 | 1 |
| C14 | C5 | 130.48 | 1 |
| C9 | CA | 144.87 | 1 |
| C8 | BA | 144.94 | 1 |
| C25 | A4 | 147.35 | 1 |
| C26 | A3 | 148.23 | 1 |
| C24 | C4 | 160.49 | 1 |
| C23 | B4 | 161.67 | 1 |
| C29 | CG | 167.67 | 1 |
| C28 | BG | 167.72 | 1 |
| H45 | BGOMe | 3.70 | 1 |
| H43 | BGOMe | 3.70 | 1 |
| H44 | BGOMe | 3.70 | 1 |
| H47 | CGOMe | 3.71 | 1 |
| H48 | CGOMe | 3.71 | 1 |
| H46 | CGOMe | 3.71 | 1 |
| H40 | A3OMe | 3.78 | 1 |
| H41 | A3OMe | 3.78 | 1 |
| H42 | A3OMe | 3.78 | 1 |
| H64 | G | 3.95 | 1 |
| H65 | G | 3.95 | 1 |
| H68 | GOH | 4.16 | 1 |
| H66 | B | 4.88 | 1 |
| H67 | A | 5.60 | 1 |
| H62 | CB | 6.34 | 1 |
| H61 | BB | 6.37 | 1 |
| H60 | A5 | 6.79 | 1 |
| H55 | A6 | 7.00 | 1 |
| H51 | C2 | 6.97 | 1 |
| H52 | C6 | 6.97 | 1 |
| H49 | B2 | 7.02 | 1 |
| H50 | B6 | 7.02 | 1 |
| H63 | A2 | 7.12 | 1 |
| H58 | C3 | 7.50 | 1 |
| H59 | C5 | 7.50 | 1 |
| H56 | B3 | 7.54 | 1 |
| H57 | B5 | 7.54 | 1 |
| H54 | CA | 7.55 | 1 |
| H53 | BA | 7.59 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C3 | CGOMe | 51.27 | 1 |
| C2 | BGOMe | 55.63 | 1 |
| C1 | A3OMe | 55.80 | 1 |
| C19 | G | 59.79 | 1 |
| C27 | A | 77.75 | 1 |
| C30 | B | 81.24 | 1 |
| C18 | A2 | 111.78 | 1 |
| C15 | A5 | 115.29 | 1 |
| C16 | BB | 115.13 | 1 |
| C9 | CB | 115.13 | 1 |
| C6 | C2 | 116.20 | 1 |
| C7 | C6 | 116.20 | 1 |
| C4 | B2 | 116.24 | 1 |
| C5 | B6 | 116.24 | 1 |
| C5 | A6 | 120.28 | 1 |
| C21 | C1 | 126.74 | 1 |
| C20 | B1 | 126.86 | 1 |
| C22 | A1 | 127.73 | 1 |
| C11 | B3 | 129.93 | 1 |
| C12 | B5 | 129.93 | 1 |
| C13 | C3 | 129.93 | 1 |
| C14 | C5 | 129.93 | 1 |
| C9 | CA | 144.16 | 1 |
| C8 | BA | 144.26 | 1 |
| C25 | A4 | 146.29 | 1 |
| C26 | A3 | 147.31 | 1 |
| C24 | C4 | 159.17 | 1 |
| C23 | B4 | 160.5 | 1 |
| C29 | CG | 166.86 | 1 |
| C28 | BG | 166.92 | 1 |