Lignin_cw_compound_2068 (C31 H32 O11)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 580.57918
This is of the category: More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid
Concentration: Saturated (Source: Stephane Quideau)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | Ac | 20.25 | 4 |
| C2 | Ac | 20.94 | 4 |
| C3 | B3OMe | 56.21 | 1 |
| C4 | OMe | 56.39 | 1 |
| C5 | OMe | 56.39 | 1 |
| C18 | G | 64.01 | 1 |
| C30 | A | 73.49 | 1 |
| C28 | B | 83.04 | 1 |
| C16 | A2 | 104.37 | 1 |
| C17 | A6 | 104.37 | 1 |
| C8 | B2 | 113.66 | 1 |
| C15 | CB | 118.84 | 1 |
| C7 | B5 | 119.77 | 1 |
| C9 | B6 | 121.73 | 1 |
| C13 | C3 | 123.18 | 1 |
| C14 | C5 | 123.18 | 1 |
| C6 | B1 | 123.67 | 1 |
| C31 | A4 | 128.89 | 1 |
| C10 | C2 | 130.15 | 1 |
| C11 | C6 | 130.15 | 1 |
| C21 | C1 | 132.86 | 1 |
| C22 | A1 | 140.77 | 1 |
| C12 | CA | 144.38 | 1 |
| C25 | B4 | 148.69 | 1 |
| C24 | B3 | 152.04 | 1 |
| C26 | A3 | 152.89 | 1 |
| C27 | A5 | 152.89 | 1 |
| C23 | C4 | 153.43 | 1 |
| C29 | CG | 166.80 | 1 |
| C19 | AcC=O | 168.58 | 4 |
| C20 | AcC=O | 169.43 | 4 |
| H44 | Ac | 2.20 | 4 |
| H45 | Ac | 2.20 | 4 |
| H43 | Ac | 2.20 | 4 |
| H47 | Ac | 2.26 | 4 |
| H48 | Ac | 2.26 | 4 |
| H46 | Ac | 2.26 | 4 |
| H53 | OMe | 3.78 | 1 |
| H54 | OMe | 3.78 | 1 |
| H52 | OMe | 3.78 | 1 |
| H55 | OMe | 3.78 | 1 |
| H56 | OMe | 3.78 | 1 |
| H57 | OMe | 3.78 | 1 |
| H50 | B3OMe | 3.81 | 1 |
| H49 | B3OMe | 3.81 | 1 |
| H51 | B3OMe | 3.81 | 1 |
| H70 | G1 | 4.47 | 1 |
| H71 | G2 | 4.52 | 1 |
| H72 | B | 4.73 | 1 |
| H74 | AOH | 4.78 | 1 |
| H73 | A | 5.07 | 1 |
| H67 | CB | 6.41 | 1 |
| H59 | B6 | 6.84 | 1 |
| H68 | A2 | 6.88 | 1 |
| H69 | A6 | 6.88 | 1 |
| H58 | B1 | 6.95 | 1 |
| H60 | B2 | 6.95 | 1 |
| H61 | B5 | 7.04 | 1 |
| H65 | C3 | 7.17 | 1 |
| H66 | C5 | 7.17 | 1 |
| H64 | CA | 7.51 | 1 |
| H62 | C2 | 7.66 | 1 |
| H63 | C6 | 7.66 | 1 |