Lignin_cw_compound_85 (C31 H32 O10)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 564.57978
This is of the category: More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid
Concentration: Saturated (Source: Richard F. Helm)
Spectrometer: Bruker WM - 250 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.62 | 4 |
| C2 | AcMe | 20.72 | 4 |
| C5 | CGOMe | 51.54 | 1 |
| C3 | OMe | 55.72 | 4 |
| C4 | OMe | 55.96 | 4 |
| C19 | G | 62.79 | 1 |
| C29 | A | 78.84 | 1 |
| C31 | B | 82.13 | 1 |
| C18 | A2 | 110.95 | 1 |
| C8 | B2 | 112.61 | 1 |
| C17 | CB | 115.75 | 1 |
| C14 | C3 | 116.22 | 1 |
| C15 | C5 | 116.22 | 1 |
| C9 | B5 | 119.05 | 1 |
| C13 | A6 | 119.92 | 1 |
| C7 | B6 | 121.05 | 1 |
| C16 | A5 | 122.86 | 1 |
| C6 | B1 | 123.75 | 1 |
| C22 | C1 | 127.82 | 1 |
| C10 | C2 | 129.63 | 1 |
| C11 | C6 | 129.63 | 1 |
| C23 | A1 | 136.23 | 1 |
| C27 | A4 | 139.65 | 1 |
| C12 | CA | 144.26 | 1 |
| C26 | B4 | 147.06 | 1 |
| C25 | B3 | 151.23 | 1 |
| C28 | A3 | 151.32 | 1 |
| C24 | C4 | 159.48 | 1 |
| C20 | AGC=O | 167.59 | 1 |
| C21 | A4C=O | 168.70 | 1 |
| C30 | CG | 170.74 | 1 |
| H43 | AcMe | 1.95 | 4 |
| H44 | AcMe | 1.95 | 4 |
| H42 | AcMe | 1.95 | 4 |
| H46 | AcMe | 2.27 | 4 |
| H47 | AcMe | 2.27 | 4 |
| H45 | AcMe | 2.27 | 4 |
| H49 | OMe | 3.71 | 4 |
| H50 | OMe | 3.71 | 4 |
| H48 | OMe | 3.71 | 4 |
| H53 | OMe | 3.76 | 4 |
| H52 | OMe | 3.76 | 4 |
| H51 | OMe | 3.76 | 4 |
| H55 | OMe | 3.77 | 4 |
| H56 | OMe | 3.77 | 4 |
| H54 | OMe | 3.77 | 4 |
| H70 | G | 4.61 | 1 |
| H71 | G | 4.61 | 1 |
| H72 | B | 4.46 | 1 |
| H73 | A | 5.51 | 1 |
| H63 | CB | 6.27 | 1 |
| H65 | C3 | 6.88 | 1 |
| H66 | C5 | 6.88 | 1 |
| H61 | C2 | 7.39 | 1 |
| H62 | C6 | 7.39 | 1 |
| H63 | CA | 7.59 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.45 | 4 |
| C2 | AcMe | 20.60 | 4 |
| C5 | CGOMe | 51.52 | 1 |
| C3 | OMe | 56.17 | 4 |
| C4 | OMe | 56.27 | 4 |
| C19 | G | 63.18 | 1 |
| C29 | A | 79.69 | 1 |
| C31 | B | 81.73 | 1 |
| C18 | A2 | 112.62 | 1 |
| C8 | B2 | 113.79 | 1 |
| C17 | CB | 116.52 | 1 |
| C14 | C3 | 117.18 | 1 |
| C15 | C5 | 117.18 | 1 |
| C9 | B5 | 119.93 | 1 |
| C13 | A6 | 120.27 | 1 |
| C7 | B6 | 121.63 | 1 |
| C16 | A5 | 123.50 | 1 |
| C6 | B1 | 123.99 | 1 |
| C22 | C1 | 128.60 | 1 |
| C10 | C2 | 130.56 | 1 |
| C11 | C6 | 130.56 | 1 |
| C23 | A1 | 137.03 | 1 |
| C27 | A4 | 140.73 | 1 |
| C12 | CA | 144.77 | 1 |
| C26 | B4 | 148.41 | 1 |
| C25 | B3 | 152.04 | 1 |
| C28 | A3 | 152.26 | 1 |
| C24 | C4 | 160.44 | 1 |
| C20 | AGC=O | 167.59 | 1 |
| C21 | A4C=O | 168.78 | 1 |
| C30 | CG | 170.69 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.29 | 4 |
| C2 | AcMe | 20.39 | 4 |
| C5 | CGOMe | 51.19 | 1 |
| C3 | OMe | 55.53 | 4 |
| C4 | OMe | 55.70 | 4 |
| C19 | G | 62.20 | 1 |
| C29 | A | 77.75 | 1 |
| C31 | B | 79.67 | 1 |
| C18 | A2 | 111.97 | 1 |
| C8 | B2 | 112.85 | 1 |
| C17 | CB | 115.50 | 1 |
| C14 | C3 | 116.08 | 1 |
| C15 | C5 | 116.08 | 1 |
| C9 | B5 | 117.78 | 1 |
| C13 | A6 | 119.39 | 1 |
| C7 | B6 | 120.62 | 1 |
| C16 | A5 | 122.52 | 1 |
| C6 | B1 | 122.69 | 1 |
| C22 | C1 | 127.21 | 1 |
| C10 | C2 | 129.96 | 1 |
| C11 | C6 | 129.96 | 1 |
| C23 | A1 | 135.78 | 1 |
| C27 | A4 | 139.00 | 1 |
| C12 | CA | 143.99 | 1 |
| C26 | B4 | 146.95 | 1 |
| C25 | B3 | 150.26 | 1 |
| C28 | A3 | 150.58 | 1 |
| C24 | C4 | 158.88 | 1 |
| C20 | AGC=O | 166.74 | 1 |
| C21 | A4C=O | 168.24 | 1 |
| C30 | CG | 169.98 | 1 |