Lignin_cw_compound_2073 (C34 H36 O13)

bmse010325 Data

Entry STAR file: bmse010325.str

NMR-STAR interactive viewer

Authors: Sally Ralph, John Ralph, Larry L. Landucci

From: NMR Database of Lignin and Cell Wall Model Compounds.

Natural Isotopic formula weight: 652.64184

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

Graphical representations:

View large 3D structure

Lignin_cw_compound_2073 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.364
C3AcMe21.024
C2AAcMe21.021
C4OMe55.894
C5OMe55.894
C6OMe56.134
C7OMe56.134
C19G64.011
C32A75.631
C30B80.861
C17A2104.101
C18A6104.101
C9B2105.091
C10B6105.091
C16CB117.751
C14C3122.091
C15C5122.091
C8B1123.741
C34A4128.571
C11C2129.191
C12C6129.191
C23C1131.921
C33B4135.421
C24A1136.561
C13CA143.861
C28A3151.941
C29A5151.941
C25C4152.101
C26B3153.141
C27B5153.141
C31CG166.241
C20AcC=O168.454
C21AcC=O169.054
C22AcC=O169.684

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.234
C3AcMe20.954
C2AAcMe20.951
C4OMe56.354
C5OMe56.354
C6OMe56.494
C7OMe56.494
C19G64.661
C32A76.791
C30B81.831
C17A2104.921
C18A6104.921
C9B2106.221
C10B6106.221
C16CB118.881
C14C3123.201
C15C5123.201
C8B1124.471
C34A4129.541
C11C2130.221
C12C6130.221
C23C1132.901
C33B4136.761
C24A1137.851
C13CA144.481
C28A3153.071
C29A5153.071
C25C4153.461
C26B3154.191
C27B5154.191
C31CG166.621
C20AcC=O168.464
C21AcC=O169.454
C22AcC=O169.934
H51AAcMe1.971
H53AAcMe1.971
H52AAcMe1.971
H49AcMe2.024
H50AcMe2.024
H48AcMe2.024
H54AcMe2.274
H56AcMe2.274
H55AcMe2.274
H57OMe3.784
H59OMe3.784
H58OMe3.784
H61OMe3.784
H60OMe3.784
H62OMe3.784
H65OMe3.794
H64OMe3.794
H63OMe3.794
H68OMe3.794
H67OMe3.794
H66OMe3.794
H80G14.071
H81G24.411
H82B4.681
H83A6.181
H77CB6.561
H70B26.661
H71B66.661
H78A26.861
H79A66.861
H69B16.991
H75C37.191
H76C57.191
H74CA7.551
H72C27.721
H73C67.721

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.154
C3AcMe20.754
C2AAcMe20.881
C4OMe55.804
C5OMe55.804
C6OMe56.014
C7OMe56.014
C19G63.721
C32A75.971
C30B80.621
C17A2103.891
C18A6103.891
C9B2105.291
C10B6105.291
C16CB117.821
C14C3122.431
C15C5122.431
C8B1123.681
C34A4127.741
C11C2129.681
C12C6129.681
C23C1131.661
C33B4135.611
C24A1136.151
C13CA143.761
C28A3151.551
C29A5151.551
C25C4152.091
C26B3152.691
C27B5152.691
C31CG165.861
C20AcC=O168.064
C21AcC=O169.064
C22AcC=O169.444