Lignin_cw_compound_2016 (C38 H42 O13)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 706.73228
This is of the category: Trimers Containing Ferulic or Coumaric Acid
Concentration: Saturated (Source: Stephane Quideau)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | Me | 14.33 | 1 |
| C4 | A4AcMe | 20.65 | 1 |
| C3 | GAcMe | 20.74 | 1 |
| C2 | BGAcMe | 21.00 | 1 |
| C7 | AOMe | 55.73 | 1 |
| C5 | BOMe | 55.96 | 1 |
| C6 | COMe | 55.98 | 1 |
| C8 | CH2 | 60.39 | 1 |
| C23 | G | 63.22 | 1 |
| C19 | BG | 65.09 | 1 |
| C38 | A | 79.99 | 1 |
| C36 | B | 81.98 | 1 |
| C20 | B2 | 110.14 | 1 |
| C21 | C2 | 110.73 | 1 |
| C22 | A2 | 111.17 | 1 |
| C16 | C5 | 115.87 | 1 |
| C18 | CB | 116.51 | 1 |
| C15 | B5 | 119.10 | 1 |
| C14 | A6 | 119.34 | 1 |
| C11 | B6 | 119.82 | 1 |
| C12 | C6 | 122.08 | 1 |
| C9 | BB | 122.15 | 1 |
| C17 | A5 | 122.66 | 1 |
| C28 | C1 | 128.62 | 1 |
| C27 | B1 | 131.71 | 1 |
| C10 | BA | 133.90 | 1 |
| C13 | A1 | 136.48 | 1 |
| C30 | A4 | 139.64 | 1 |
| C13 | CA | 144.28 | 1 |
| C31 | B4 | 147.35 | 1 |
| C32 | C4 | 149.33 | 1 |
| C34 | C3 | 150.23 | 1 |
| C33 | B3 | 150.96 | 1 |
| C35 | A3 | 151.20 | 1 |
| C37 | CGC=O | 167.13 | 1 |
| C26 | A4AcC=O | 168.78 | 1 |
| C25 | GAcC=O | 170.77 | 1 |
| C24 | BGAcC=O | 170.86 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | Me | 14.57 | 1 |
| C4 | A4AcMe | 20.43 | 1 |
| C3 | GAcMe | 20.60 | 1 |
| C2 | BGAcMe | 20.77 | 1 |
| C7 | AOMe | 56.16 | 1 |
| C5 | BOMe | 56.20 | 1 |
| C6 | COMe | 56.44 | 1 |
| C8 | CH2 | 60.56 | 1 |
| C23 | G | 63.41 | 1 |
| C19 | BG | 65.37 | 1 |
| C38 | A | 80.47 | 1 |
| C36 | B | 81.70 | 1 |
| C20 | B2 | 111.19 | 1 |
| C21 | C2 | 111.92 | 1 |
| C22 | A2 | 112.80 | 1 |
| C16 | C5 | 116.69 | 1 |
| C18 | CB | 117.15 | 1 |
| C15 | B5 | 119.28 | 1 |
| C14 | A6 | 120.33 | 1 |
| C11 | B6 | 120.47 | 1 |
| C12 | C6 | 122.57 | 1 |
| C9 | BB | 123.17 | 1 |
| C17 | A5 | 123.36 | 1 |
| C28 | C1 | 129.41 | 1 |
| C27 | B1 | 132.37 | 1 |
| C10 | BA | 134.18 | 1 |
| C13 | A1 | 137.19 | 1 |
| C30 | A4 | 140.63 | 1 |
| C13 | CA | 144.96 | 1 |
| C31 | B4 | 148.51 | 1 |
| C32 | C4 | 150.06 | 1 |
| C34 | C3 | 151.36 | 1 |
| C33 | B3 | 151.86 | 1 |
| C35 | A3 | 152.12 | 1 |
| C37 | CGC=O | 167.23 | 1 |
| C26 | A4AcC=O | 168.90 | 1 |
| C25 | GAcC=O | 170.81 | 1 |
| C24 | BGAcC=O | 170.82 | 1 |
| H90 | G1 | 4.45 | 1 |
| H91 | G2 | 4.53 | 1 |
| H85 | BG | 4.66 | 1 |
| H86 | BG | 4.66 | 1 |
| H92 | B | 4.88 | 1 |
| H93 | A | 5.71 | 1 |
| H75 | BB | 6.25 | 1 |
| H18 | CB | 6.39 | 1 |
| H76 | BA | 6.61 | 1 |
| H79 | CA | 7.53 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | Me | 14.19 | 1 |
| C4 | A4AcMe | 20.33 | 1 |
| C3 | GAcMe | 20.43 | 1 |
| C2 | BGAcMe | 20.71 | 1 |
| C7 | AOMe | 55.67 | 1 |
| C5 | BOMe | 55.80 | 1 |
| C6 | COMe | 55.95 | 1 |
| C8 | CH2 | 59.79 | 1 |
| C23 | G | 62.33 | 1 |
| C19 | BG | 64.41 | 1 |
| C38 | A | 78.45 | 1 |
| C36 | B | 79.57 | 1 |
| C20 | B2 | 110.22 | 1 |
| C21 | C2 | 111.40 | 1 |
| C22 | A2 | 111.89 | 1 |
| C16 | C5 | 115.28 | 1 |
| C18 | CB | 116.25 | 1 |
| C15 | B5 | 117.18 | 1 |
| C14 | A6 | 119.35 | 1 |
| C11 | B6 | 119.50 | 1 |
| C12 | C6 | 122.33 | 1 |
| C9 | BB | 122.24 | 1 |
| C17 | A5 | 122.49 | 1 |
| C28 | C1 | 127.56 | 1 |
| C27 | B1 | 130.59 | 1 |
| C10 | BA | 133.00 | 1 |
| C13 | A1 | 135.93 | 1 |
| C30 | A4 | 138.94 | 1 |
| C13 | CA | 144.23 | 1 |
| C31 | B4 | 146.96 | 1 |
| C32 | C4 | 148.42 | 1 |
| C34 | C3 | 149.75 | 1 |
| C33 | B3 | 150.12 | 1 |
| C35 | A3 | 150.49 | 1 |
| C37 | CGC=O | 166.40 | 1 |
| C26 | A4AcC=O | 168.36 | 1 |
| C25 | GAcC=O | 170.09 | 1 |
| C24 | BGAcC=O | 170.14 | 1 |