Lignin_cw_compound_75 (C33 H34 O12)

bmse010236 Data

Entry STAR file: bmse010236.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: 622.61586

This is of the category: Trimers Containing Ferulic or Coumaric Acid

Concentration: Saturated (Source: Richard F. Helm)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_75 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.614
C2AcMe20.614
C3AcMe21.064
C4OMe55.804
C5OMe55.954
C6OMe55.954
C19G63.351
C33A74.641
C31B80.511
C17C2111.271
C18A2111.741
C9B2112.541
C16CB117.581
C10B5119.011
C13A6119.551
C8B6120.991
C11C6121.441
C15A5122.851
C7B1123.231
C14C5123.351
C23C1133.161
C24A1135.341
C28A4139.931
C27C4141.611
C12CA144.621
C26B4147.961
C25B3150.931
C30A3151.141
C29C3151.421
C32CG166.241
C20AcC=O168.674
C21AcC=O168.704
C22AcC=O169.704
H46AcMe2.284
H47AcMe2.284
H48AcMe2.284
H50AcMe2.314
H51AcMe2.314
H49AcMe2.314
H53AcMe2.074
H52AcMe2.074
H54AcMe2.074
H56OMe3.804
H55OMe3.804
H57OMe3.804
H60OMe3.804
H59OMe3.804
H58OMe3.804
H63OMe3.874
H62OMe3.874
H61OMe3.874
H76G14.201
H77G24.421
H78B4.701
H79A6.201
H73CB6.351
H69CA7.541

Solvent: Acetone-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.464
C2AcMe20.464
C3AcMe20.954
C4OMe56.214
C5OMe56.294
C6OMe56.414
C19G63.941
C33A75.541
C31B80.851
C17C2112.461
C18A2112.701
C9B2113.741
C16CB118.621
C10B5119.321
C13A6120.291
C8B6121.671
C11C6122.251
C15A5123.571
C7B1123.781
C14C5124.081
C23C1134.091
C24A1136.651
C28A4140.911
C27C4142.731
C12CA145.161
C26B4149.081
C25B3151.871
C30A3152.201
C29C3152.641
C32CG166.621
C20AcC=O168.754
C21AcC=O168.824
C22AcC=O169.994

Solvent: DMSO-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.304
C2AcMe20.304
C3AcMe20.674
C4OMe55.554
C5OMe55.754
C6OMe55.964
C19G62.871
C33A74.441
C31B79.201
C17C2111.681
C18A2111.861
C9B2112.751
C16CB117.531
C10B5117.681
C13A6119.381
C8B6120.661
C11C6121.621
C15A5122.581
C7B1122.671
C14C5123.151
C23C1132.811
C24A1135.411
C28A4139.211
C27C4141.101
C12CA144.301
C26B4147.571
C25B3150.161
C30A3150.681
C29C3151.131
C32CG165.741
C20AcC=O168.224
C21AcC=O168.294
C22AcC=O169.344