S-a-S-b-S (C33 H40 O12)

bmse010176 Data

Entry STAR file: bmse010176.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: 628.6635

This is of the category: Trimers

Concentration: 6 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S-a-S-b-S image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C4A4AcMe20.561
C3GAcMe20.871
C1BA21.761
C2CA21.821
C5BOMe55.871
C6BOMe55.871
C9AOMe55.961
C10AOMe55.961
C7COMe56.121
C8COMe56.121
C17G64.441
C29B81.521
C30A81.891
C15A2105.521
C16A6105.521
C11B2105.811
C12B6105.811
C13C2106.221
C14C6106.221
C31A4128.101
C19C1133.011
C18B1133.481
C33C4133.481
C32B4133.621
C22A1138.021
C27A3150.941
C28A5150.941
C25C3152.471
C26C5152.471
C23B3152.871
C24B5152.871
C21A4AcC=O168.751
C20GAcC=O168.751
H54GAcMe1.951
H53GAcMe1.951
H52GAcMe1.951
H55A4AcMe2.301
H56A4AcMe2.301
H57A4AcMe2.301
H46CA2.241
H47CA2.241
H48CA2.241
H49BA2.231
H50BA2.231
H51BA2.231
H58BOMe3.581
H59BOMe3.581
H60BOMe3.581
H62BOMe3.581
H63BOMe3.581
H61BOMe3.581
H70AOMe3.674
H71AOMe3.674
H72AOMe3.674
H74AOMe3.674
H75AOMe3.674
H73AOMe3.674
H64COMe3.714
H66COMe3.714
H65COMe3.714
H68COMe3.714
H69COMe3.714
H67COMe3.714
H82G14.641
H83G24.721
H84B4.721
H85A5.601
H78C26.261
H79C66.261
H76B26.251
H77B66.251
H80A26.761
H81A66.761

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C4A4AcMe20.271
C3GAcMe20.691
C1BA21.611
C2CA21.681
C5BOMe56.271
C6BOMe56.271
C9AOMe56.351
C10AOMe56.351
C7COMe56.391
C8COMe56.391
C17G64.641
C29B82.681
C30A83.161
C15A2105.941
C16A6105.941
C11B2107.011
C12B6107.011
C13C2107.261
C14C6107.261
C31A4129.111
C19C1133.611
C18B1133.871
C33C4134.381
C32B4135.031
C22A1138.471
C27A3152.211
C28A5152.211
C25C3153.621
C26C5153.621
C23B3153.871
C24B5153.871
C21A4AcC=O168.521
C20GAcC=O170.781
H54GAcMe1.831
H53GAcMe1.831
H52GAcMe1.831
H55A4AcMe2.171
H56A4AcMe2.171
H57A4AcMe2.171
H46CA2.181
H47CA2.181
H48CA2.181
H49BA2.221
H50BA2.221
H51BA2.221
H58BOMe3.691
H59BOMe3.691
H60BOMe3.691
H62BOMe3.691
H63BOMe3.691
H61BOMe3.691
H70AOMe3.734
H71AOMe3.734
H72AOMe3.734
H74AOMe3.734
H75AOMe3.734
H73AOMe3.734
H64COMe3.744
H66COMe3.744
H65COMe3.744
H68COMe3.744
H69COMe3.744
H67COMe3.744
H82G14.531
H83G24.631
H84B4.731
H85A5.721
H78C26.371
H79C66.371
H76B26.401
H77B66.401
H80A26.811
H81A66.811

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C4A4AcMe20.051
C3GAcMe20.301
C1BA21.181
C2CA21.251
C5BOMe55.461
C6BOMe55.461
C9AOMe55.621
C10AOMe55.621
C7COMe55.671
C8COMe55.671
C17G62.981
C29B80.921
C30A81.361
C15A2104.491
C16A6104.491
C11B2105.741
C12B6105.741
C13C2106.081
C14C6106.081
C31A4127.231
C19C1132.211
C18B1132.471
C33C4132.721
C32B4132.751
C22A1136.901
C27A3150.591
C28A5150.591
C25C3151.951
C26C5151.951
C23B3152.221
C24B5152.221
C21A4AcC=O167.911
C20GAcC=O167.911