S-b-CA (acetate) (C29 H34 O12)

bmse010113 Data

Entry STAR file: bmse010113.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: 574.57306

This is of the category: b-O-4 Dimers, 3-Carbon Sidechain

Concentration: 30 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S-b-CA (acetate) image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.544
C2AcMe20.864
C3AcMe21.124
C4AcMe21.124
C5OMe55.914
C6OMe56.294
C7OMe56.294
C16G62.731
C12BG56.151
C28A74.051
C27B80.211
C14A2104.521
C15A6104.521
C13B2110.411
C11B5119.041
C10B6119.891
C8BB122.361
C29A4128.851
C21B1131.931
C9BA133.901
C22A1134.821
C23B4147.371
C24B3151.061
C25A3152.131
C26A5152.131
C17AcC=O168.594
C18AcC=O169.554
C19AcC=O170.844
C20AcC=O170.904

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.254
C2AcMe20.644
C3AcMe20.804
C4AcMe20.894
C5OMe56.294
C6OMe56.544
C7OMe56.544
C16G63.091
C12BG65.361
C28A74.781
C27B80.171
C14A2105.141
C15A6105.141
C13B2111.401
C11B5119.161
C10B6120.491
C8BB123.521
C29A4129.611
C21B1132.561
C9BA134.131
C22A1136.111
C23B4148.331
C24B3151.921
C25A3153.061
C26A5153.061
C17AcC=O168.464
C18AcC=O169.894
C19AcC=O170.754
C20AcC=O170.754
H55OMe3.864
H54OMe3.864
H56OMe3.864
H59OMe3.814
H58OMe3.814
H57OMe3.814
H62OMe3.814
H61OMe3.814
H60OMe3.814
H72G14.381
H73G24.261
H67BG4.681
H68BG4.681
H74B4.891
H75A6.051
H63BB6.301
H64BA6.631
H70A26.871
H71A66.871
H69B27.151

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.044
C2AcMe20.384
C3AcMe20.634
C4AcMe20.634
C5OMe55.614
C6OMe55.904
C7OMe55.904
C16G61.881
C12BG64.311
C28A73.201
C27B78.011
C14A2103.941
C15A6103.941
C13B2110.261
C11B5117.141
C10B6119.431
C8BB122.301
C29A4127.661
C21B1130.711
C9BA132.841
C22A1134.781
C23B4146.561
C24B3150.111
C25A3151.381
C26A5151.381
C17AcC=O167.904
C18AcC=O169.184
C19AcC=O169.964
C20AcC=O170.034