Lignin_cw_compound_86 (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 | 51.53 | 1 |
| C3 | OMe | 55.69 | 4 |
| C4 | OMe | 55.96 | 4 |
| C19 | G | 63.32 | 1 |
| C29 | A | 79.79 | 1 |
| C31 | B | 81.51 | 1 |
| C18 | A2 | 111.00 | 1 |
| C8 | B2 | 112.43 | 1 |
| C17 | CB | 115.68 | 1 |
| C14 | C3 | 116.25 | 1 |
| C15 | C5 | 116.25 | 1 |
| C9 | B5 | 119.13 | 1 |
| C13 | A6 | 119.23 | 1 |
| C7 | B6 | 120.95 | 1 |
| C16 | A5 | 122.93 | 1 |
| C6 | B1 | 123.40 | 1 |
| C22 | C1 | 127.72 | 1 |
| C10 | C2 | 129.58 | 1 |
| C11 | C6 | 128.58 | 1 |
| C23 | A1 | 135.56 | 1 |
| C27 | A4 | 139.86 | 1 |
| C12 | CA | 144.28 | 1 |
| C26 | B4 | 148.03 | 1 |
| C25 | B3 | 150.94 | 1 |
| C28 | A3 | 151.42 | 1 |
| C24 | C4 | 159.50 | 1 |
| C30 | CGC=O | 167.60 | 1 |
| C21 | A4C=O | 168.64 | 1 |
| C20 | AG | 170.50 | 1 |
| H43 | AcMe | 1.99 | 4 |
| H44 | AcMe | 1.99 | 4 |
| H42 | AcMe | 1.99 | 4 |
| H46 | AcMe | 2.28 | 4 |
| H47 | AcMe | 2.28 | 4 |
| H45 | AcMe | 2.28 | 4 |
| H55 | CGOMe | 3.75 | 1 |
| H56 | CGOMe | 3.75 | 1 |
| H54 | CGOMe | 3.75 | 1 |
| H49 | OMe | 3.77 | 4 |
| H50 | OMe | 3.77 | 4 |
| H48 | OMe | 3.77 | 4 |
| H53 | OMe | 3.79 | 4 |
| H52 | OMe | 3.79 | 4 |
| H51 | OMe | 3.79 | 4 |
| H70 | G1 | 4.13 | 1 |
| H71 | G2 | 4.42 | 1 |
| H72 | B | 4.68 | 1 |
| H73 | A | 5.51 | 1 |
| H68 | CB | 6.27 | 1 |
| H61 | C2 | 7.37 | 1 |
| H62 | C6 | 7.37 | 1 |
| H63 | CA | 7.59 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.45 | 4 |
| C2 | AcMe | 20.59 | 4 |
| C5 | CGOMe | 51.52 | 1 |
| C3 | OMe | 56.14 | 4 |
| C4 | OMe | 56.30 | 4 |
| C19 | G | 63.70 | 1 |
| C29 | A | 80.57 | 1 |
| C31 | B | 81.71 | 1 |
| C18 | A2 | 112.61 | 1 |
| C8 | B2 | 113.68 | 1 |
| C17 | CB | 116.43 | 1 |
| C14 | C3 | 117.12 | 1 |
| C15 | C5 | 117.12 | 1 |
| C9 | B5 | 119.33 | 1 |
| C13 | A6 | 120.27 | 1 |
| C7 | B6 | 121.61 | 1 |
| C16 | A5 | 123.67 | 1 |
| C6 | B1 | 123.67 | 1 |
| C22 | C1 | 128.47 | 1 |
| C10 | C2 | 130.52 | 1 |
| C11 | C6 | 130.52 | 1 |
| C23 | A1 | 136.80 | 1 |
| C27 | A4 | 140.88 | 1 |
| C12 | CA | 144.80 | 1 |
| C26 | B4 | 149.21 | 1 |
| C25 | B3 | 151.85 | 1 |
| C28 | A3 | 152.37 | 1 |
| C24 | C4 | 160.59 | 1 |
| C30 | CGC=O | 167.60 | 1 |
| C21 | A4C=O | 168.76 | 1 |
| C20 | AG | 170.62 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.28 | 4 |
| C2 | AcMe | 20.36 | 4 |
| C5 | CGOMe | 51.17 | 1 |
| C3 | OMe | 55.45 | 4 |
| C4 | OMe | 55.74 | 4 |
| C19 | G | 62.55 | 1 |
| C29 | A | 78.99 | 1 |
| C31 | B | 79.91 | 1 |
| C18 | A2 | 111.77 | 1 |
| C8 | B2 | 112.70 | 1 |
| C17 | CB | 115.36 | 1 |
| C14 | C3 | 116.02 | 1 |
| C15 | C5 | 116.02 | 1 |
| C9 | B5 | 117.27 | 1 |
| C13 | A6 | 119.42 | 1 |
| C7 | B6 | 120.58 | 1 |
| C16 | A5 | 122.35 | 1 |
| C6 | B1 | 122.70 | 1 |
| C22 | C1 | 127.02 | 1 |
| C10 | C2 | 129.90 | 1 |
| C11 | C6 | 129.90 | 1 |
| C23 | A1 | 135.66 | 1 |
| C27 | A4 | 139.12 | 1 |
| C12 | CA | 144.02 | 1 |
| C26 | B4 | 147.68 | 1 |
| C25 | B3 | 150.07 | 1 |
| C28 | A3 | 150.75 | 1 |
| C24 | C4 | 159.19 | 1 |
| C30 | CGC=O | 166.74 | 1 |
| C21 | A4C=O | 168.21 | 1 |
| C20 | AG | 169.91 | 1 |