Lignin_cw_compound_76 (C33 H34 O12)

bmse010237 Data

Entry STAR file: bmse010237.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_76 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.644
C2AcMe20.644
C3AcMe21.054
C4OMe55.814
C5OMe55.964
C6OMe55.964
C19G62.881
C33A73.961
C31B80.461
C17C2111.311
C18A2112.051
C9B2112.631
C16CB117.701
C10B5119.741
C13A6119.741
C8B6121.001
C11C6121.441
C15A5122.601
C7B1123.231
C14C5123.661
C23C1133.221
C24A1135.531
C28A4139.801
C27C4141.581
C12CA144.611
C26B4147.231
C25B3151.001
C30A3151.201
C29C3151.421
C32CG166.401
C20AcC=O168.684
C21AcC=O168.754
C22AcC=O169.504
H46AcMe2.324
H47AcMe2.324
H48AcMe2.324
H50AcMe2.294
H51AcMe2.294
H49AcMe2.294
H53AcMe2.104
H52AcMe2.104
H54AcMe2.104
H56OMe3.774
H55OMe3.774
H57OMe3.774
H60OMe3.824
H59OMe3.824
H58OMe3.824
H63OMe3.874
H62OMe3.874
H61OMe3.874
H76G14.441
H77G24.531
H78B4.751
H79A6.141
H73CB6.351
H69CA7.541

Solvent: Acetone-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.464
C2AcMe20.464
C3AcMe20.904
C4OMe56.224
C5OMe56.304
C6OMe56.414
C19G63.341
C33A74.721
C31B80.521
C17C2112.471
C18A2112.771
C9B2113.801
C16CB118.621
C10B5119.971
C13A6120.441
C8B6121.651
C11C6122.221
C15A5123.371
C7B1124.091
C14C5124.091
C23C1134.091
C24A1136.711
C28A4140.791
C27C4142.741
C12CA145.131
C26B4148.301
C25B3152.111
C30A3152.111
C29C3152.651
C32CG166.641
C20AcC=O168.754
C21AcC=O168.864
C22AcC=O169.894

Solvent: DMSO-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.324
C2AcMe20.324
C3AcMe20.664
C4OMe55.604
C5OMe55.734
C6OMe55.974
C19G62.261
C33A73.281
C31B78.581
C17C2111.721
C18A2111.861
C9B2112.911
C16CB117.701
C10B5118.081
C13A6119.411
C8B6120.671
C11C6121.601
C15A5122.501
C7B1122.901
C14C5123.161
C23C1132.801
C24A1135.371
C28A4139.111
C27C4141.111
C12CA144.281
C26B4146.701
C25B3150.381
C30A3150.581
C29C3151.161
C32CG165.771
C20AcC=O168.204
C21AcC=O168.314
C22AcC=O169.204