Lignin_cw_compound_2066 (C31 H30 O11)

bmse010319 Data

Entry STAR file: bmse010319.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: 578.5633

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_2066 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1Ac20.414
C2Ac21.104
C3B3OMe55.711
C4OMe56.341
C5OMe56.341
C18G64.701
C28B80.761
C16A2105.931
C17A6105.931
C8B2112.591
C9B5117.421
C15CB118.351
C7B6121.031
C13C3122.181
C14C5122.181
C6B1123.601
C10C2129.321
C11C6129.321
C21C1131.841
C20A1132.661
C31A4133.391
C12CA144.591
C25B4146.721
C24B3150.371
C26A3152.281
C27A5152.281
C23C4152.361
C29CG166.621
C19AcC=O168.054
C20AcC=O169.084
C30A194.441

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1Ac20.214
C2Ac20.944
C3B3OMe56.121
C4OMe56.681
C5OMe56.681
C18G65.071
C28B80.411
C16A2106.521
C17A6106.521
C8B2113.821
C9B5118.331
C15CB118.381
C7B6121.641
C13C3123.241
C14C5123.241
C6B1123.341
C10C2130.271
C11C6130.271
C21C1132.661
C20A1133.941
C31A4134.241
C12CA145.131
C25B4147.841
C24B3151.341
C26A3153.401
C27A5153.401
C23C4153.591
C29CG166.841
C19AcC=O168.134
C20AcC=O169.414
C30A194.921
H44AcMe2.261
H45AcMe2.261
H43AcMe2.261
H47AcMe2.261
H48AcMe2.261
H46AcMe2.261
H50B3OMe3.751
H49B3OMe3.751
H51B3OMe3.751
H54OMe3.861
H53OMe3.861
H52OMe3.861
H55OMe3.861
H56OMe3.861
H57OMe3.861
H70G14.601
H71G24.861
H72B5.961
H64CA6.501
H59B66.831
H58B16.981
H60B26.981
H61B56.981
H65C37.181
H66C57.181
H68A27.561
H69A67.561
H67CB7.621
H62C27.691
H63C67.691

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1Ac20.084
C2Ac20.834
C3B3OMe55.551
C4OMe56.211
C5OMe56.211
C18G63.821
C28B78.231
C16A2105.471
C17A6105.471
C8B2112.951
C9B5116.011
C15CB117.391
C7B6120.631
C13C3122.381
C14C5122.381
C6B1122.551
C10C2129.691
C11C6129.691
C21C1131.491
C20A1132.491
C31A4132.551
C12CA144.281
C25B4146.321
C24B3149.511
C26A3151.951
C27A5151.951
C23C4152.131
C29CG165.851
C19AcC=O167.634
C20AcC=O168.944
C30A194.021