Lignin_cw_compound_278 (C38 H44 O13)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 708.74816
This is of the category: Trimers
Concentration: Saturated (Source: John Ralph Lab)
Spectrometer: Bruker WM - 250 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 10.19 | 1 |
| C2 | CG | 10.19 | 1 |
| C6 | A4AcMe | 20.74 | 1 |
| C3 | AAAcMe | 20.84 | 1 |
| C4 | BAcMe | 21.40 | 1 |
| C5 | CAcMe | 21.40 | 1 |
| C10 | BB | 29.28 | 1 |
| C11 | CB | 29.38 | 1 |
| C7 | OMe | 56.10 | 4 |
| C8 | OMe | 56.17 | 4 |
| C9 | OMe | 56.22 | 4 |
| C19 | AG | 63.93 | 1 |
| C10 | BA | 77.26 | 1 |
| C11 | CA | 77.51 | 1 |
| C35 | AB | 82.76 | 1 |
| C36 | AA | 84.45 | 1 |
| C17 | B2 | 110.27 | 1 |
| C18 | C2 | 111.03 | 1 |
| C16 | A2 | 111.51 | 1 |
| C14 | B6 | 119.26 | 1 |
| C15 | C6 | 119.74 | 1 |
| C12 | A6 | 119.91 | 1 |
| C13 | A5 | 122.76 | 1 |
| C27 | B5 | 132.63 | 1 |
| C28 | C5 | 132.63 | 1 |
| C24 | A1 | 137.13 | 1 |
| C25 | B1 | 137.28 | 1 |
| C26 | C1 | 137.28 | 1 |
| C31 | A4 | 139.95 | 1 |
| C37 | B4 | 146.17 | 1 |
| C38 | C4 | 146.57 | 1 |
| C32 | A3 | 151.32 | 1 |
| C33 | B3 | 152.32 | 1 |
| C34 | C3 | 152.52 | 1 |
| C23 | A4AcC=O | 168.84 | 1 |
| C21 | BAcC=O | 170.48 | 4 |
| C22 | CAcC=O | 170.58 | 4 |
| C20 | AGAcC=O | 170.76 | 1 |
| H53 | BG | 0.94 | 1 |
| H54 | BG | 0.94 | 1 |
| H52 | BG | 0.94 | 1 |
| H56 | CG | 0.94 | 1 |
| H57 | CG | 0.94 | 1 |
| H55 | CG | 0.94 | 1 |
| H79 | BB | 1.88 | 1 |
| H80 | BB | 1.88 | 1 |
| H81 | CB | 1.88 | 1 |
| H82 | CB | 1.88 | 1 |
| H60 | AcMe | 1.97 | 4 |
| H59 | AcMe | 1.97 | 4 |
| H58 | AcMe | 1.97 | 4 |
| H61 | AcMe | 2.08 | 4 |
| H62 | AcMe | 2.08 | 4 |
| H63 | AcMe | 2.08 | 4 |
| H65 | AcMe | 2.12 | 4 |
| H66 | AcMe | 2.12 | 4 |
| H64 | AcMe | 2.12 | 4 |
| H69 | AcMe | 2.30 | 4 |
| H67 | AcMe | 2.30 | 4 |
| H68 | AcMe | 2.30 | 4 |
| H72 | OMe | 3.74 | 4 |
| H70 | OMe | 3.74 | 4 |
| H71 | OMe | 3.74 | 4 |
| H73 | OMe | 3.82 | 4 |
| H74 | OMe | 3.82 | 4 |
| H75 | OMe | 3.82 | 4 |
| H78 | OMe | 3.90 | 4 |
| H77 | OMe | 3.90 | 4 |
| H76 | OMe | 3.90 | 4 |
| H90 | G1 | 4.08 | 1 |
| H94 | B | 4.14 | 1 |
| H91 | G2 | 4.49 | 1 |
| H95 | A | 4.85 | 1 |
| H92 | BA | 5.70 | 1 |
| H93 | CA | 5.70 | 1 |
| H83 | aromaticH | 6.96 | 1 |
| H84 | aromaticH | 6.96 | 1 |
| H85 | aromaticH | 6.96 | 1 |
| H86 | aromaticH | 6.96 | 1 |
| H87 | aromaticH | 6.96 | 1 |
| H88 | aromaticH | 6.96 | 1 |
| H89 | aromaticH | 6.96 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 10.43 | 1 |
| C2 | CG | 10.43 | 1 |
| C6 | A4AcMe | 20.50 | 1 |
| C3 | AAAcMe | 20.58 | 1 |
| C4 | BAcMe | 21.10 | 1 |
| C5 | CAcMe | 21.10 | 1 |
| C10 | BB | 30.08 | 1 |
| C11 | CB | 30.43 | 1 |
| C7 | OMe | 56.19 | 4 |
| C8 | OMe | 56.32 | 4 |
| C9 | OMe | 56.38 | 4 |
| C19 | AG | 64.33 | 1 |
| C10 | BA | 77.49 | 1 |
| C11 | CA | 77.62 | 1 |
| C35 | AB | 83.41 | 1 |
| C36 | AA | 85.33 | 1 |
| C17 | B2 | 110.79 | 1 |
| C18 | C2 | 111.19 | 1 |
| C16 | A2 | 112.78 | 1 |
| C14 | B6 | 119.35 | 1 |
| C15 | C6 | 120.00 | 1 |
| C12 | A6 | 120.74 | 1 |
| C13 | A5 | 123.46 | 1 |
| C27 | B5 | 133.22 | 1 |
| C28 | C5 | 133.42 | 1 |
| C24 | A1 | 138.06 | 1 |
| C25 | B1 | 138.57 | 1 |
| C26 | C1 | 138.75 | 1 |
| C31 | A4 | 140.80 | 1 |
| C37 | B4 | 146.86 | 1 |
| C38 | C4 | 147.24 | 1 |
| C32 | A3 | 152.14 | 1 |
| C33 | B3 | 153.35 | 1 |
| C34 | C3 | 153.53 | 1 |
| C23 | A4AcC=O | 168.94 | 1 |
| C21 | BAcC=O | 170.45 | 1 |
| C22 | CAcC=O | 170.45 | 1 |
| C20 | AGAcC=O | 170.74 | 1 |
| H53 | BG | 0.93 | 1 |
| H54 | BG | 0.93 | 1 |
| H52 | BG | 0.93 | 1 |
| H56 | CG | 0.93 | 1 |
| H57 | CG | 0.93 | 1 |
| H55 | CG | 0.93 | 1 |
| H79 | BB | 1.91 | 1 |
| H80 | BB | 1.91 | 1 |
| H81 | CB | 1.91 | 1 |
| H82 | CB | 1.91 | 1 |
| H60 | GAcMe | 1.91 | 1 |
| H59 | GAcMe | 1.91 | 1 |
| H58 | GAcMe | 1.91 | 1 |
| H61 | BAAcMe | 2.07 | 1 |
| H62 | BAAcMe | 2.07 | 1 |
| H63 | BAAcMe | 2.07 | 1 |
| H65 | CAAcMe | 2.07 | 1 |
| H66 | CAAcMe | 2.07 | 1 |
| H64 | CAAcMe | 2.07 | 1 |
| H69 | A4AcMe | 2.24 | 1 |
| H67 | A4AcMe | 2.24 | 1 |
| H68 | A4AcMe | 2.24 | 1 |
| H72 | OMe | 3.79 | 4 |
| H70 | OMe | 3.79 | 4 |
| H71 | OMe | 3.79 | 4 |
| H73 | OMe | 3.94 | 4 |
| H74 | OMe | 3.94 | 4 |
| H75 | OMe | 3.94 | 4 |
| H78 | OMe | 3.94 | 4 |
| H77 | OMe | 3.94 | 4 |
| H76 | OMe | 3.94 | 4 |
| H90 | G1 | 4.05 | 1 |
| H94 | B | 4.30 | 1 |
| H91 | G2 | 4.43 | 1 |
| H95 | A | 4.93 | 1 |
| H92 | BA | 5.71 | 1 |
| H93 | CA | 5.71 | 1 |
| H84 | A5 | 7.03 | 1 |
| H83 | A6 | 7.03 | 1 |
| H85 | B6 | 7.03 | 1 |
| H86 | C6 | 7.03 | 1 |
| H88 | B2 | 7.09 | 1 |
| H89 | C2 | 7.13 | 1 |
| H87 | A2 | 7.17 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 10.02 | 1 |
| C2 | CG | 10.02 | 1 |
| C6 | A4AcMe | 20.36 | 1 |
| C3 | AAAcMe | 20.42 | 1 |
| C4 | BAcMe | 20.90 | 1 |
| C5 | CAcMe | 20.90 | 1 |
| C10 | BB | 28.75 | 1 |
| C11 | CB | 29.22 | 1 |
| C7 | OMe | 55.74 | 4 |
| C8 | OMe | 55.94 | 4 |
| C9 | OMe | 56.02 | 4 |
| C19 | AG | 63.14 | 1 |
| C10 | BA | 76.34 | 1 |
| C11 | CA | 76.39 | 1 |
| C35 | AB | 81.80 | 1 |
| C36 | AA | 84.06 | 1 |
| C17 | B2 | 109.96 | 1 |
| C18 | C2 | 110.43 | 1 |
| C16 | A2 | 112.08 | 1 |
| C14 | B6 | 118.00 | 1 |
| C15 | C6 | 118.71 | 1 |
| C12 | A6 | 119.98 | 1 |
| C13 | A5 | 122.61 | 1 |
| C27 | B5 | 131.58 | 1 |
| C28 | C5 | 131.77 | 1 |
| C24 | A1 | 136.45 | 1 |
| C25 | B1 | 137.33 | 1 |
| C26 | C1 | 137.60 | 1 |
| C31 | A4 | 139.23 | 1 |
| C37 | B4 | 145.13 | 1 |
| C38 | C4 | 145.55 | 1 |
| C32 | A3 | 150.63 | 1 |
| C33 | B3 | 151.98 | 1 |
| C34 | C3 | 152.16 | 1 |
| C23 | A4AcC=O | 168.47 | 1 |
| C21 | BAcC=O | 169.89 | 4 |
| C22 | CAcC=O | 169.92 | 4 |
| C20 | AGAcC=O | 170.07 | 1 |