G-b-S-r-S-b-G (acetate) (C54 H62 O22)

bmse010124 Data

Entry STAR file: bmse010124.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: 1063.05688

This is of the category: Tetramers

Concentration: 22 mg/ml (Source: Susana Luque)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

G-b-S-r-S-b-G (acetate) image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.744
C2AcMe20.744
C3AcMe20.834
C4AcMe20.834
C5AcMe21.144
C6AcMe21.144
C37BB54.451
C38CB54.451
C7AOMe56.001
C8DOMe56.001
C9BOMe56.181
C10BOMe56.181
C11COMe56.181
C12COMe56.181
C25AG62.781
C26DG62.781
C23BG72.061
C24CG72.061
C51AA74.011
C52DA74.011
C47AB80.871
C48DB80.871
C49BA85.941
C50CA85.941
C19B2102.861
C21C2102.861
C20B6102.861
C22C6102.861
C17A2111.581
C18D2111.581
C13A6119.271
C14D6119.271
C15A5122.481
C16D5122.481
C53B4134.601
C54C4134.601
C33A1136.191
C34D1136.191
C35B1137.351
C36C1137.351
C39A4139.561
C40D4139.561
C41A3150.901
C42D3150.901
C43B3153.421
C45C3153.421
C44B5153.421
C46C5153.421
C294AcC=O168.921
C304AcC=O168.921
C31AAcC=O169.561
C32AAcC=O169.561
C27GAcC=O170.911
C28GAcC=O170.911

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.484
C2AcMe20.484
C3AcMe20.614
C4AcMe20.614
C5AcMe20.944
C6AcMe20.944
C37BB55.381
C38CB55.381
C7AOMe56.261
C8DOMe56.261
C9BOMe56.391
C10BOMe56.391
C11COMe56.391
C12COMe56.391
C25AG63.271
C26DG63.271
C23BG72.601
C24CG72.601
C51AA75.041
C52DA75.041
C47AB81.301
C48DB81.301
C49BA86.521
C50CA86.521
C19B2103.711
C21C2103.711
C20B6103.711
C22C6103.711
C17A2112.201
C18D2112.201
C13A6120.031
C14D6120.031
C15A5123.251
C16D5123.251
C53B4135.471
C54C4135.471
C33A1137.151
C34D1137.151
C35B1138.961
C36C1138.961
C39A4140.541
C40D4140.541
C41A3152.011
C42D3152.011
C43B3154.051
C45C3154.051
C44B5154.051
C46C5154.051
C294AcC=O168.921
C304AcC=O168.921
C31AAcC=O169.901
C32AAcC=O169.901
C27GAcC=O170.651
C28GAcC=O170.651
H131BB3.101
H132CB3.101
H96OMe3.804
H97OMe3.804
H95OMe3.804
H99OMe3.804
H98OMe3.804
H100OMe3.804
H101OMe3.824
H103OMe3.824
H102OMe3.824
H104OMe3.824
H105OMe3.824
H106OMe3.824
H107OMe3.824
H109OMe3.824
H108OMe3.824
H112OMe3.824
H111OMe3.824
H110OMe3.824
H123BG13.911
H125BG13.911
H127AG24.161
H129AG24.161
H124BG24.251
H126BG24.251
H128AG24.401
H130AG24.401
H133AB4.681
H134AB4.681
H135BA4.721
H136CA4.721
H137AA6.061
H138DA6.061
H119B26.691
H120B66.691
H121C26.691
H122C66.691
H113A66.961
H114A66.961
H115A57.021
H116A57.021
H117A27.151
H118A27.151

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.274
C2AcMe20.274
C3AcMe20.274
C4AcMe20.274
C5AcMe20.614
C6AcMe20.614
C37BB53.651
C38CB53.651
C7AOMe55.631
C8DOMe55.631
C9BOMe55.731
C10BOMe55.731
C11COMe55.731
C12COMe55.731
C25AG62.021
C26DG62.021
C23BG71.241
C24CG71.241
C51AA73.641
C52DA73.641
C47AB79.831
C48DB79.831
C49BA84.931
C50CA84.931
C19B2102.691
C21C2102.691
C20B6102.691
C22C6102.691
C17A2110.851
C18D2118.721
C13A6110.851
C14D6118.721
C15A5122.431
C16D5122.431
C53B4133.511
C54C4133.511
C33A1135.611
C34D1135.611
C35B1137.501
C36C1137.501
C39A4138.791
C40D4138.791
C41A3150.461
C42D3150.461
C43B3152.461
C45C3152.461
C44B5152.461
C46C5152.461
C294AcC=O168.351
C304AcC=O168.351
C31AAcC=O169.241
C32AAcC=O169.241
C27GAcC=O169.871
C28GAcC=O169.871