S-b(t)-G-b(e)-S5 (C40 H48 O17)

bmse010173 Data

Entry STAR file: bmse010173.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: 800.79892

This is of the category: Trimers

Concentration: 60 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S-b(t)-G-b(e)-S5 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C6A4AcMe20.481
C2GAcMe20.754
C3GAcMe20.844
C4AAcMe21.084
C5AAcMe21.144
C1CA21.901
C7OMe55.974
C8OMe55.974
C9OMe55.974
C10OMe56.284
C11OMe56.284
C20BG62.821
C19AG63.091
C37BA74.331
C38AA74.481
C35AB80.201
C36BB80.841
C17A2104.161
C18A6104.161
C14C2106.091
C15C6106.091
C16B2111.591
C13B5118.001
C12B6119.521
C39A4128.901
C27B1132.331
C40C4132.901
C21C1134.141
C28A1134.781
C29B4147.691
C30B3150.461
C33A3152.261
C34A5152.261
C31C3152.981
C32C5152.981
C26A4AcC=O168.521
C24AAcC=O169.754
C25AAcC=O169.794
C22GAcC=O170.624
C23GAcC=O170.914

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C6A4AcMe20.241
C2GAcMe20.641
C3GAcMe20.641
C4AAcMe20.961
C5AAcMe20.961
C1CA21.771
C8OMe56.284
C9OMe56.284
C10OMe56.284
C11OMe56.284
C7OMe56.554
C20BG63.351
C19AG63.631
C37BA75.221
C38AA75.681
C35AB80.651
C36BB81.161
C17A2104.971
C18A6104.971
C14C2106.921
C15C6106.921
C16B2112.491
C13B5118.391
C12B6120.291
C39A4129.691
C27B1132.981
C40C4134.161
C21C1134.481
C28A1136.151
C29B4148.701
C30B3151.381
C33A3153.201
C34A5153.201
C31C3153.881
C32C5153.881
C26A4AcC=O168.451
C24AAcC=O169.964
C25AAcC=O170.014
C22GAcC=O170.701
C23GAcC=O170.701
H63GAcMe1.884
H61GAcMe1.884
H62GAcMe1.884
H65GAcMe1.974
H66GAcMe1.974
H64GAcMe1.974
H68AAcMe2.014
H69AAcMe2.014
H67AAcMe2.014
H72AAcMe2.124
H71AAcMe2.124
H70AAcMe2.124
H73A4AcMe2.211
H75A4AcMe2.211
H74A4AcMe2.211
H59CA2.271
H58CA2.271
H60CA2.271
H77OMe3.774
H78OMe3.774
H76OMe3.774
H81OMe3.804
H79OMe3.804
H80OMe3.804
H84OMe3.804
H82OMe3.804
H83OMe3.804
H87OMe3.844
H86OMe3.844
H85OMe3.844
H90OMe3.844
H89OMe3.844
H88OMe3.844
H98AG14.051
H100BG14.131
H99AG24.261
H101BG24.391
H103BB4.651
H102AB4.811
H104BA6.011
H105AA6.081
H93C26.481
H94C66.481
H96A26.851
H97A66.851
H91B66.901
H92B57.021
H95B27.061

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C6A4AcMe20.051
C2GAcMe20.351
C3GAcMe20.351
C4AAcMe20.621
C5AAcMe20.621
C1CA21.351
C7OMe55.614
C8OMe55.614
C9OMe55.614
C10OMe55.984
C11OMe55.984
C20BG62.121
C19AG62.461
C37BA73.761
C38AA74.591
C35AB78.961
C36BB79.941
C17A2103.971
C18A6103.971
C14C2105.871
C15C6105.871
C16B2110.871
C13B5116.751
C12B6118.891
C39A4127.841
C27B1131.071
C40C4132.161
C21C1133.321
C28A1134.921
C29B4147.191
C30B3149.681
C33A3151.581
C34A5151.581
C31C3152.341
C32C5152.341
C26A4AcC=O167.911
C24AAcC=O169.264
C25AAcC=O169.334
C22GAcC=O169.941
C23GAcC=O169.941