G-b-S-r-S (acetate) (C40 H46 O16)

bmse010111 Data

Entry STAR file: bmse010111.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: 782.78364

This is of the category: Trimers

Concentration: 80 mg/ml (Source: Larry L. Landucci)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

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

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.324
C2AcMe20.514
C3AcMe20.634
C4AcMe20.934
C28BB54.161
C27CB54.331
C5OMe55.794
C6OMe55.964
C7OMe55.964
C8OMe56.094
C9OMe56.094
C19G62.501
C18BG71.871
C17CG71.981
C38A73.821
C35B80.621
C37BA85.631
C36CA85.771
C13C2102.121
C14C6102.121
C15B2102.641
C16B6102.641
C12A2111.371
C10A6119.091
C11A5122.261
C39C4127.871
C40B4134.411
C24A1135.971
C26B1137.131
C29A4139.351
C25C1139.581
C30A3150.681
C31C3152.161
C32C5152.161
C33B3153.191
C34B5153.191
C20AcC=O168.644
C21AcC=O168.724
C22AcC=O169.364
C23AcC=O170.704

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.244
C2AcMe20.484
C3AcMe20.614
C4AcMe20.944
C28BB55.331
C27CB55.431
C5OMe56.264
C6OMe56.384
C7OMe56.384
C8OMe56.464
C9OMe56.464
C19G63.291
C18BG72.651
C17CG72.651
C38A75.051
C35B81.281
C37BA86.451
C36CA86.541
C13C2103.231
C14C6103.231
C15B2103.731
C16B6103.731
C12A2112.211
C10A6120.041
C11A5123.261
C39C4128.851
C40B4135.481
C24A1137.121
C26B1138.891
C29A4140.541
C25C1141.441
C30A3152.001
C31C3153.211
C32C5153.211
C33B3154.041
C34B5154.041
C20AcC=O168.614
C21AcC=O168.944
C22AcC=O169.924
C23AcC=O170.674
H93BG13.901
H91CG13.901
H95G14.181
H94BG24.271
H92CG24.391
H96G24.391
H101BA4.721
H100CA4.761
H102A6.051
H89B26.681
H90B66.681
H87C26.741
H88C66.741
H84A66.961
H86A27.141
H85A57.011

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.114
C2AcMe20.314
C3AcMe20.314
C4AcMe20.664
C28BB53.671
C27CB53.811
C5OMe55.694
C6OMe55.784
C7OMe55.784
C8OMe55.944
C9OMe55.944
C19G62.101
C18BG71.361
C17CG71.361
C38A73.721
C35B79.861
C37BA84.921
C36CA85.061
C13C2102.441
C14C6102.441
C15B2102.801
C16B6102.801
C12A2110.951
C10A6118.801
C11A5122.491
C39C4127.061
C40B4133.631
C24A1135.711
C26B1137.531
C29A4138.861
C25C1140.141
C30A3150.531
C31C3151.641
C32C5151.641
C33B3152.541
C34B5152.541
C20AcC=O168.084
C21AcC=O168.414
C22AcC=O169.314
C23AcC=O169.944