S-b-G-b1-G (C40 H46 O17)

bmse010160 Data

Entry STAR file: bmse010160.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: 798.78304

This is of the category: Trimers

Concentration: 140 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S-b-G-b1-G image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1GAcMe20.194
C2GAcMe20.394
C4AAcMe20.524
C5AAcMe20.564
C34AcMe20.734
C64AcMe20.764
C30BB49.861
C7OMe55.594
C8OMe55.674
C9OMe55.974
C10OMe55.974
C20AG62.371
C19BG64.041
C39AA73.741
C38BA74.821
C37AB79.641
C17A2104.201
C18A6104.201
C16B2111.111
C15C2112.951
C14B5118.271
C12B6119.261
C11C6120.991
C13C5122.251
C40A4128.501
C28B1133.191
C29A1134.811
C27C1136.111
C31C4138.851
C32B4146.811
C34B3150.441
C33C3150.591
C35A3151.841
C36A5151.841
C26A4AcC=O168.231
C23C4AcC=O168.611
C21AAcC=O169.274
C25AAcC=O169.504
C22GAcC=O170.424
C24GAcC=O170.504

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1GAcMe20.254
C2GAcMe20.494
C4AAcMe20.634
C5AAcMe20.684
C34AcMe20.871
C64AcMe20.871
C30BB50.931
C7OMe56.224
C8OMe56.224
C9OMe56.514
C10OMe56.514
C20AG63.071
C19BG65.021
C39AA74.771
C38BA75.661
C37AB79.971
C17A2105.111
C18A6105.111
C16B2112.371
C15C2114.301
C14B5118.611
C12B6120.131
C11C6122.061
C13C5123.121
C40A4129.521
C28B1134.591
C29A1136.051
C27C1137.791
C31C4139.981
C32B4147.931
C34B3151.431
C33C3151.801
C35A3153.011
C36A5153.011
C26A4AcC=O168.491
C23C4AcC=O168.981
C21AAcC=O169.931
C25AAcC=O169.931
C22GAcC=O170.744
C24GAcC=O170.774
H60AcMe1.894
H59AcMe1.894
H58AcMe1.894
H62AcMe1.904
H61AcMe1.904
H63AcMe1.904
H65AcMe2.044
H64AcMe2.044
H66AcMe2.044
H68AcMe2.174
H67AcMe2.174
H69AcMe2.174
H71AcMe2.184
H70AcMe2.184
H72AcMe2.184
H74AcMe2.184
H73AcMe2.184
H75AcMe2.184
H100BB3.461
H77OMe3.694
H78OMe3.694
H76OMe3.694
H81OMe3.724
H79OMe3.724
H80OMe3.724
H82OMe3.754
H84OMe3.754
H83OMe3.754
H86OMe3.764
H87OMe3.764
H85OMe3.764
H96BG14.221
H98AG14.311
H97BG24.361
H99AG24.381
H101AB4.821
H103AA5.991
H102BA6.081
H94A26.801
H95A66.801
H92C26.971

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1GAcMe19.994
C2GAcMe20.244
C4AAcMe20.304
C5AAcMe20.384
C34AcMe20.501
C64AcMe20.501
C30BB49.211
C7OMe55.544
C8OMe55.594
C9OMe55.874
C10OMe55.874
C20AG61.951
C19BG64.071
C39AA73.391
C38BA74.621
C37AB78.101
C17A2104.041
C18A6104.041
C16B2111.221
C15C2113.271
C14B5116.861
C12B6119.061
C11C6120.841
C13C5122.101
C40A4127.831
C28B1133.001
C29A1134.761
C27C1136.851
C31C4138.271
C32B4146.401
C34B3149.761
C33C3150.261
C35A3151.471
C36A5151.471
C26A4AcC=O167.811
C23C4AcC=O168.271
C21AAcC=O169.074
C25AAcC=O169.124
C22GAcC=O169.891
C24GAcC=O169.891