S-b-S-AcO (C26 H32 O11)

bmse010433 Data

Entry STAR file: bmse010433.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: 520.52568

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

Concentration: Saturated (Source: John Ralph Lab)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S-b-S-AcO image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C4A4AcMe20.431
C2GAcMe20.761
C3AAcMe21.061
C1BA21.821
C5OMe55.904
C6OMe55.914
C7OMe56.124
C8OMe56.124
C13G62.691
C23A74.201
C24B80.801
C11A2103.811
C12A6103.811
C9B2105.951
C10B6105.951
C25A4128.331
C26B4132.791
C14B1134.131
C18A1135.771
C21A3151.861
C22A5151.861
C19B3152.871
C20B5152.871
C17A4AcC=O168.621
C16AAcC=O169.541
C15GAcC=O170.941
C13G63.531
C23A75.601
C24B80.871

Solvent: Acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C4A4AcMe20.241
C2GAcMe20.621
C3AAcMe20.931
C1BA21.761
C5OMe56.254
C6OMe56.254
C7OMe56.464
C8OMe56.464
C13G63.221
C23A75.331
C24B81.451
C11A2104.431
C12A6104.431
C9B2106.851
C10B6106.851
C25A4129.251
C26B4134.151
C14B1134.521
C18A1136.801
C21A3153.011
C22A5153.011
C19B3153.841
C20B5153.841
C17A4AcC=O168.541
C16AAcC=O169.981
C15GAcC=O170.721
H41GAcMe1.871
H42GAcMe1.871
H43GAcMe1.871
H44AAcMe2.141
H45AAcMe2.141
H46AAcMe2.141
H48A4AcMe2.221
H47A4AcMe2.221
H49A4AcMe2.221
H39BA2.271
H38BA2.271
H40BA2.271
H50OMe3.784
H52OMe3.784
H51OMe3.784
H54OMe3.784
H53OMe3.784
H55OMe3.784
H56OMe3.814
H58OMe3.814
H57OMe3.814
H60OMe3.814
H61OMe3.814
H59OMe3.814
H66G14.181
H67G24.401
H68B4.661
H69A6.061
H62B26.491
H63B66.491
H64A26.761
H65A66.761
C13G64.131
C23A76.581
C24B81.651

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C4A4AcMe20.041
C2GAcMe20.301
C3AAcMe20.611
C1BA21.321
C5OMe55.574
C6OMe55.574
C7OMe55.844
C8OMe55.844
C13G62.001
C23A73.881
C24B79.941
C11A2103.081
C12A6103.081
C9B2105.771
C10B6105.771
C25A4127.391
C26B4132.121
C14B1133.351
C18A1135.391
C21A3151.451
C22A5151.451
C19B3152.271
C20B5152.271
C17A4AcC=O167.991
C16AAcC=O169.331
C15GAcC=O169.951