S-b-S-r-S (C33 H40 O13)

bmse010125 Data

Entry STAR file: bmse010125.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: 644.6629

This is of the category: Trimers

Concentration: 20 mg/ml (Source: Susana Luque)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S-b-S-r-S image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C20BB54.431
C19CB54.571
C1OMe56.344
C2OMe56.344
C3OMe56.454
C4OMe56.454
C5OMe56.494
C6OMe56.494
C13G60.651
C14CG71.801
C15BG72.171
C28A72.771
C32BA86.011
C31CA86.011
C27B87.241
C11B2102.691
C12B6102.691
C9C2102.841
C10C6102.841
C7A2102.941
C8A6102.941
C16A1130.461
C17C1132.001
C18B1134.051
C29A4134.511
C33C4134.511
C30B4137.911
C21A3147.151
C22A5147.151
C23C3147.291
C24C5147.291
C25B3153.551
C26B5153.551

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C20BB55.271
C19CB55.421
C1OMe56.631
C2OMe56.631
C3OMe56.631
C4OMe56.631
C5OMe56.631
C6OMe56.631
C13G61.031
C14CG72.401
C15BG72.611
C28A73.631
C32BA86.611
C31CA86.731
C27B87.871
C11B2104.101
C12B6104.101
C9C2104.511
C10C6104.511
C7A2104.911
C8A6104.911
C16A1132.731
C17C1133.131
C18B1135.861
C29A4135.861
C33C4136.231
C30B4139.071
C21A3148.381
C22A5148.381
C23C3148.681
C24C5148.681
C25B3154.161
C26B5154.161
H78BB3.121
H77CB3.121
H47OMe3.804
H48OMe3.804
H49OMe3.804
H51OMe3.804
H50OMe3.804
H52OMe3.804
H53OMe3.824
H54OMe3.824
H55OMe3.824
H56OMe3.824
H57OMe3.824
H58OMe3.824
H61OMe3.884
H59OMe3.884
H60OMe3.884
H63OMe3.884
H64OMe3.884
H62OMe3.884
H82BA4.681
H81CA4.741
H80A4.991
H69B26.691
H70B66.691
H67C26.711
H68C66.711
H65A26.781
H66A66.781

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C20BB53.591
C19CB53.731
C1OMe55.884
C2OMe55.884
C3OMe56.014
C4OMe56.014
C5OMe56.014
C6OMe56.014
C13G59.901
C14CG71.101
C15BG71.261
C28A72.381
C32BA85.101
C31CA85.301
C27B86.201
C11B2103.281
C12B6103.281
C9C2103.651
C10C6103.651
C7A2104.291
C8A6104.291
C16A1131.361
C17C1132.421
C18B1134.421
C29A4134.861
C33C4134.861
C30B4136.791
C21A3147.401
C22A5147.401
C23C3147.881
C24C5147.881
C25B3152.551
C26B5152.551