S-b-S (C26 H30 O12)

bmse010154 Data

Entry STAR file: bmse010154.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: 534.5092

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

Concentration: 70 mg/ml (Source: Larry L. Landucci)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S-b-S image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C3A4AcMe20.441
C2AAcMe20.701
C1GAcMe21.041
C6AOMe56.181
C7AOMe56.181
C4BOMe56.181
C5BOMe56.181
C13G62.901
C24A74.171
C23B80.871
C10A2104.071
C11A6104.071
C8B2106.501
C9B6106.501
C25A4128.611
C17B1132.081
C18A1135.041
C26B4140.891
C21A3151.951
C22A5151.951
C19B3153.461
C20B5153.461
C16A4AcC=O168.601
C15AAcC=O169.461
C14GAcC=O170.761
C12BA191.011

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C3A4AcMe20.241
C2AAcMe20.581
C1GAcMe20.891
C6AOMe56.501
C7AOMe56.501
C4BOMe56.581
C5BOMe56.581
C13G63.401
C24A75.171
C23B81.671
C10A2104.611
C11A6104.611
C8B2107.181
C9B6107.181
C25A4129.411
C17B1133.261
C18A1136.271
C26B4141.811
C21A3153.061
C22A5153.061
C19B3154.431
C20B5154.431
C16A4AcC=O168.521
C15AAcC=O169.941
C14GAcC=O170.661
C12BA191.691
H39GAcMe1.871
H40GAcMe1.871
H41GAcMe1.871
H42AAcMe2.141
H43AAcMe2.141
H44AAcMe2.141
H46A4AcMe2.221
H45A4AcMe2.221
H47A4AcMe2.221
H48OMe3.824
H50OMe3.824
H49OMe3.824
H52OMe3.824
H51OMe3.824
H53OMe3.824
H54OMe3.954
H56OMe3.954
H55OMe3.954
H58OMe3.954
H59OMe3.954
H57OMe3.954
H65G14.221
H66G24.471
H67B4.951
H68A6.091
H62A26.811
H63A66.811
H60B27.251
H61B67.251
H64BA9.901

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C3A4AcMe20.091
C2AAcMe20.311
C1GAcMe20.631
C6AOMe55.931
C7AOMe55.931
C4BOMe55.991
C5BOMe55.991
C13G62.261
C24A73.811
C23B80.211
C10A2103.391
C11A6103.391
C8B2106.371
C9B6106.371
C25A4127.601
C17B1131.821
C18A1134.941
C26B4140.061
C21A3151.541
C22A5151.541
C19B3152.951
C20B5152.951
C16A4AcC=O168.031
C15AAcC=O169.351
C14GAcC=O169.961
C12BA191.821