Lignin_cw_compound_2059 (C50 H56 O16)

bmse010487 Data

Entry STAR file: bmse010487.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: 912.97004

This is of the category: Tetramers

Concentration: Saturated (Source: John Ralph Lab)

Spectrometer: Bruker DRX - 360 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_2059 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.594
C2AcMe20.594
C3AcMe20.704
C4AcMe20.934
C36CB53.911
C9BB54.391
C7A3OMe55.821
C5B3OMe55.951
C6D3OMe55.951
C8C3OMe56.111
C26AG63.451
C19BG65.051
C25CG71.881
C24DG71.881
C48AA80.341
C45AB81.871
C46DA85.531
C47CA85.641
C21D2110.011
C20B2110.351
C22C2110.391
C23A2111.551
C18C5116.581
C12D6117.931
C13C6118.191
C15B5118.871
C14A6119.651
C11B6119.651
C9BB122.081
C17A5122.451
C12D5122.731
C31B1131.551
C10BA133.931
C33C1135.131
C34A1136.931
C37D4139.191
C38A4139.621
C32D1140.231
C40C4146.941
C39B4147.631
C44C3150.461
C41B3150.931
C43A3151.121
C42D3151.271
C30A4AcC=O168.711
C29D4AcC=O168.981
C27BGAcC=O170.681
C28AGAcC=O170.761

Solvent: Acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.454
C2AcMe20.454
C3AcMe20.624
C4AcMe20.784
C36CB55.111
C9BB55.361
C7A3OMe56.191
C5B3OMe56.231
C6D3OMe56.231
C8C3OMe56.401
C26AG63.621
C19BG65.381
C25CG72.371
C24DG72.481
C48AA80.881
C45AB81.731
C46DA86.201
C47CA86.271
C21D2111.071
C20B2111.311
C22C2111.471
C23A2112.771
C18C5117.291
C12D6118.621
C13C6118.901
C15B5119.111
C14A6120.511
C11B6120.511
C9BB123.141
C17A5123.251
C12D5123.431
C31B1132.271
C10BA134.231
C33C1136.851
C34A1137.721
C37D4140.081
C38A4140.621
C32D1141.841
C40C4147.421
C39B4148.671
C44C3151.271
C41B3151.861
C43A3152.101
C42D3152.241
C30A4AcC=O168.901
C29D4AcC=O169.051
C27BGAcC=O170.781
C28AGAcC=O170.811
H116A5.601
H113B4.861
H109G14.452
H110G24.532
H115CA4.661
H112CB3.061
H107CG13.832
H108CG24.172
H114DA4.741
H105DG4.231
H106DG4.231

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.354
C2AcMe20.354
C3AcMe20.434
C4AcMe20.704
C36CB53.491
C9BB53.741
C7A3OMe55.591
C5B3OMe55.651
C6D3OMe55.711
C8C3OMe55.791
C26AG62.441
C19BG64.401
C25CG71.071
C24DG71.181
C48AA78.691
C45AB79.561
C46DA84.671
C47CA84.751
C21D2110.381
C20B2110.201
C22C2110.711
C23A2111.891
C18C5115.641
C12D6116.961
C13C6118.181
C15B5117.831
C14A6119.431
C11B6119.431
C9BB122.171
C17A5122.371
C12D5122.551
C31B1130.461
C10BA133.011
C33C1135.211
C34A1136.371
C37D4138.421
C38A4138.861
C32D1140.501
C40C4145.701
C39B4147.001
C44C3149.611
C41B3150.061
C43A3150.431
C42D3150.721
C30A4AcC=O168.361
C29D4AcC=O168.541
C27BGAcC=O170.081
C28AGAcC=O170.121