S-b-S-r-S (acetate) (C41 H48 O17)

bmse010126 Data

Entry STAR file: bmse010126.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: 812.80962

This is of the category: Trimers

Concentration: 30 mg/ml (Source: Susana Luque)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S-b-S-r-S (acetate) image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.534
C2AcMe20.534
C3AcMe20.864
C4AcMe21.164
C28BB54.391
C27CB54.521
C5OMe56.174
C6OMe56.174
C7OMe56.234
C8OMe56.234
C9OMe56.294
C10OMe56.294
C19G62.811
C17CG72.071
C18BG72.191
C38A74.251
C35B80.781
C37BA85.821
C36CA85.981
C11C2102.301
C12C6102.301
C13B2102.841
C14B6102.841
C15A2104.071
C16A6104.071
C24C1128.051
C40A4128.511
C41B4134.671
C26A1135.661
C25B1137.271
C39C4139.741
C31A3151.921
C32A5151.921
C29C3152.341
C30C5152.341
C33B3153.351
C34B5153.351
C20AcC=O168.634
C21AcC=O168.854
C22AcC=O169.534
C23AcC=O170.944

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.264
C2AcMe20.264
C3AcMe20.634
C4AcMe20.944
C28BB55.331
C27CB55.441
C5OMe56.384
C6OMe56.384
C7OMe56.464
C8OMe56.464
C9OMe56.464
C10OMe56.464
C19G63.411
C17CG72.661
C18BG72.661
C38A75.331
C35B81.291
C37BA86.451
C36CA86.561
C11C2103.231
C12C6103.231
C13B2103.711
C14B6103.711
C15A2104.681
C16A6104.681
C24C1128.851
C40A4129.341
C41B4135.611
C26A1136.651
C25B1138.831
C39C4141.451
C31A3152.951
C32A5152.951
C29C3153.221
C30C5153.221
C33B3153.981
C34B5153.981
C20AcC=O168.484
C21AcC=O168.584
C22AcC=O169.914
C23AcC=O170.764
H102BB3.111
H101CB3.111
H105BA4.731
H104CA4.761
H106A6.051
H8926.704
H9066.704
H9126.764
H9266.764
H9426.764
H9566.764

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.064
C2AcMe20.064
C3AcMe20.294
C4AcMe20.634
C28BB53.611
C27CB53.851
C5OMe55.724
C6OMe55.724
C7OMe55.874
C8OMe55.874
C9OMe55.874
C10OMe55.874
C19G62.161
C17CG71.311
C18BG71.311
C38A73.921
C35B79.761
C37BA84.851
C36CA85.001
C11C2102.361
C12C6102.361
C13B2102.701
C14B6102.701
C15A2103.301
C16A6103.301
C24C1126.981
C40A4127.451
C41B4133.691
C26A1135.211
C25B1137.381
C39C4140.081
C31A3151.381
C32A5151.381
C29C3151.581
C30C5151.581
C33B3152.411
C34B5152.411
C20AcC=O167.914
C21AcC=O168.024
C22AcC=O169.264
C23AcC=O169.894