S-b-G-5,5-G-b-S (A = CH2) (C44 H50 O16)

bmse010151 Data

Entry STAR file: bmse010151.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: 834.8582

This is of the category: Tetramers

Concentration: 88 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S-b-G-5,5-G-b-S (A = CH2) image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.344
C2AcMe20.344
C3AcMe20.804
C4AcMe20.804
C17A38.291
C18A38.291
C5OMe56.001
C6OMe56.001
C7OMe56.001
C8OMe56.001
C9OMe56.001
C10OMe56.001
C23G65.261
C24G65.261
C31B80.431
C32B80.431
C13B2105.311
C15B2105.311
C14B6105.311
C16B6105.311
C21A2113.431
C22A2113.431
C19A6128.481
C20A6128.481
C11B1123.921
C12B1123.921
C33A5131.101
C34A5131.101
C43B4136.001
C44B4136.001
C29A1136.191
C30A1136.191
C41A4136.191
C42A4136.191
C39A3151.021
C40A3151.021
C35B3153.171
C37B3153.171
C36B5153.171
C38B5153.171
C274AcC=O168.681
C284AcC=O168.681
C25GAcC=O170.821
C26GAcC=O170.821

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.324
C2AcMe20.324
C3AcMe20.684
C4AcMe20.684
C17A38.901
C18A38.901
C5OMe56.331
C6OMe56.331
C7OMe56.331
C8OMe56.331
C9OMe56.331
C10OMe56.331
C23G65.691
C24G65.691
C31B80.911
C32B80.911
C13B2106.271
C15B2106.271
C14B6106.271
C16B6106.271
C21A2114.111
C22A2114.111
C19A6124.071
C20A6124.071
C11B1124.571
C12B1124.571
C33A5131.921
C34A5131.921
C43B4137.041
C44B4137.041
C29A1137.041
C30A1137.041
C41A4137.041
C42A4137.041
C39A3152.121
C40A3152.121
C35B3154.641
C37B3154.641
C36B5154.641
C38B5154.641
C274AcC=O168.801
C284AcC=O168.801
C25GAcC=O170.801
C26GAcC=O170.801
H63AcMe1.934
H61AcMe1.934
H62AcMe1.934
H64AcMe1.934
H66AcMe1.934
H65AcMe1.934
H68AcMe1.994
H67AcMe1.994
H69AcMe1.994
H71AcMe1.994
H72AcMe1.994
H70AcMe1.994
H97A3.071
H98A3.071
H99A3.071
H100A3.071
H75OMe3.744
H74OMe3.744
H73OMe3.744
H78OMe3.744
H76OMe3.744
H77OMe3.744
H79OMe3.744
H80OMe3.744
H81OMe3.744
H82OMe3.744
H84OMe3.744
H83OMe3.744
H86OMe3.824
H85OMe3.824
H87OMe3.824
H89OMe3.824
H90OMe3.824
H88OMe3.824
H105G4.141
H106G4.141
H107G4.141
H108G4.141
H109B4.511
H110B4.511
H93B26.621
H95B26.621
H94B66.621
H96B66.621
H101A66.761
H102A66.761
H103A27.091
H104A27.091

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe19.884
C2AcMe19.884
C3AcMe20.354
C4AcMe20.354
C17A37.581
C18A37.581
C5OMe55.714
C6OMe55.714
C7OMe55.714
C8OMe55.714
C9OMe55.844
C10OMe55.844
C23G64.701
C24G64.701
C31B79.491
C32B79.491
C13B2105.421
C15B2105.421
C14B6105.421
C16B6105.421
C21A2113.291
C22A2113.291
C19A6122.661
C20A6122.661
C11B1123.701
C12B1123.701
C33A5130.301
C34A5130.301
C43B4135.361
C44B4135.361
C29A1135.421
C30A1135.421
C41A4135.841
C42A4135.841
C39A3150.671
C40A3150.671
C35B3153.171
C37B3153.171
C36B5153.171
C38B5153.171
C274AcC=O167.981
C284AcC=O167.981
C25GAcC=O170.021
C26GAcC=O170.021