Lignin_cw_compound_2022 (C38 H42 O13)

bmse010298 Data

Entry STAR file: bmse010298.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: 706.73228

This is of the category: Trimers

Concentration: Saturated (Source: Stephane Quideau)

Spectrometer: Bruker DRX - 360 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_2022 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C4A4AcMe20.631
C3GAcMe20.731
C2CGAcMe20.981
C1BGAcMe20.981
C7A3OMe55.731
C5B3OMe55.911
C6C3OMe55.941
C23G63.371
C19CG65.081
C18BG65.121
C38A80.171
C37B81.921
C21C2109.941
C20B2110.111
C22A2111.291
C16C5116.411
C15B5118.921
C13C6119.491
C12B6119.771
C14A6119.791
C9CB121.691
C8BB122.031
C17A5122.501
C29C1130.611
C28B1131.551
C11CA133.921
C10BA134.021
C30A1136.801
C31A4139.531
C33C4147.451
C32B4147.471
C35C3150.181
C34B3150.901
C36A3151.091
C27A4AcC=O168.761
C26AGAcC=O170.761
C24DGAcC=O170.831
C25CGAcC=O170.831

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C4A4AcMe20.441
C3GAcMe20.621
C2CGAcMe20.761
C1BGAcMe20.781
C7A3OMe56.231
C5B3OMe56.231
C6C3OMe56.391
C23G63.561
C19CG65.371
C18BG65.371
C38A80.851
C37B81.741
C21C2111.161
C20B2111.321
C22A2112.741
C16C5117.411
C15B5119.231
C13C6120.451
C12B6120.501
C14A6120.511
C9CB122.991
C8BB123.181
C17A5123.261
C29C1131.731
C28B1132.341
C11CA134.221
C10BA134.221
C30A1137.521
C31A4140.651
C33C4148.201
C32B4148.661
C35C3151.431
C34B3151.911
C36A3152.121
C27A4AcC=O168.851
C26AGAcC=O170.721
C24DGAcC=O170.741
C25CGAcC=O170.771
H93AA5.621
H92AB4.871
H90AG14.451
H91AG24.531

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C4A4AcMe20.331
C3GAcMe20.421
C2CGAcMe20.701
C1BGAcMe20.701
C7A3OMe55.591
C5B3OMe55.641
C6C3OMe55.781
C23G62.391
C19CG64.391
C18BG64.391
C38A78.681
C37B79.561
C21C2110.151
C20B2110.211
C22A2111.871
C16C5115.811
C15B5117.061
C13C6119.431
C12B6119.481
C14A6119.501
C9CB122.121
C8BB122.191
C17A5122.381
C29C1130.121
C28B1130.511
C11CA133.001
C10BA133.001
C30A1136.191
C31A4138.881
C33C4146.381
C32B4146.991
C35C3149.751
C34B3150.091
C36A3150.451
C27A4AcC=O168.341
C26AGAcC=O170.071
C24DGAcC=O170.101
C25CGAcC=O170.121