G-b-S (C25 H30 O10)

bmse010157 Data

Entry STAR file: bmse010157.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: 490.4997

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

Concentration: 110 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

G-b-S image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.674
C3AcMe20.784
C4AcMe21.094
C1BA21.871
C6OMe55.941
C7OMe55.941
C5OMe55.941
C13G62.641
C24A74.021
C23B80.921
C10B2106.021
C11B6106.021
C12A2111.461
C8A6119.101
C9A5122.431
C25B4132.811
C14B1134.161
C18A1136.351
C19A4139.441
C20A3150.841
C21B3152.961
C22B5152.961
C16A4AcC=O168.911
C17AAcC=O169.561
C15GAcC=O170.921

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.464
C3AcMe20.594
C4AcMe20.924
C1BA21.771
C6OMe56.251
C7OMe56.251
C5OMe56.251
C13G63.101
C24A75.041
C23B81.401
C10B2106.871
C11B6106.871
C12A2112.071
C8A6119.811
C9A5123.291
C25B4134.031
C14B1134.561
C18A1137.261
C19A4140.561
C20A3152.021
C21B3153.861
C22B5153.861
C16A4AcC=O168.941
C17AAcC=O169.931
C15GAcC=O170.671
H39AcMe1.854
H40AcMe1.854
H41AcMe1.854
H42AcMe2.124
H43AcMe2.124
H44AcMe2.124
H45AcMe2.224
H46AcMe2.224
H47AcMe2.224
H36BA2.271
H37BA2.271
H38BA2.271
H51BOMe3.761
H52BOMe3.761
H53BOMe3.761
H54BOMe3.761
H55BOMe3.761
H56BOMe3.761
H48AOMe3.821
H49AOMe3.821
H50AOMe3.821
H62G14.161
H63G24.431
H23B4.671
H24A6.101
H59B26.511
H60B66.511
H57A66.991
H58A57.061
H61A27.181

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.344
C3AcMe20.344
C4AcMe20.674
C1BA21.401
C6OMe55.664
C7OMe55.664
C5OMe55.704
C13G61.981
C24A73.721
C23B80.031
C10B2105.901
C11B6105.901
C12A2110.831
C8A6118.661
C9A5122.611
C25B4132.131
C14B1133.511
C18A1135.871
C19A4138.861
C20A3150.631
C21B3152.421
C22B5152.421
C16A4AcC=O168.511
C17AAcC=O169.391
C15GAcC=O170.031