S-b-S-b-SA (acetate) (C45 H54 O20)

bmse010120 Data

Entry STAR file: bmse010120.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: 914.89826

This is of the category: Trimers

Concentration: Saturated (Source: Larry L. Landucci)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S-b-S-b-SA (acetate) image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.534
C2AcMe20.534
C3AcMe20.854
C4AcMe20.854
C5AcMe21.154
C6AcMe21.154
C7OMe56.124
C8OMe56.124
C9OMe56.264
C10OMe56.264
C11OMe56.264
C12OMe56.264
C23G62.881
C22BG62.881
C15CG65.001
C41A74.351
C42BA74.501
C40B80.891
C39BB80.891
C18A2103.811
C19A6103.811
C20B2104.101
C21B6104.101
C16C2104.331
C17C6104.331
C13CB123.041
C43A4128.541
C30C1132.451
C32B1133.241
C14CA134.121
C44C4135.401
C31A1135.631
C45B4135.811
C35A3151.961
C36A5151.961
C37B3153.081
C38B5153.081
C33C3153.291
C34C5153.291
C29A4AcC=O168.681
C24AcC=O169.524
C25AcC=O169.664
C26AcC=O170.794
C27AcC=O170.944
C28AcC=O170.944

Solvent: Acetone-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.264
C2AcMe20.264
C3AcMe20.674
C4AcMe20.804
C5AcMe20.954
C6AcMe20.954
C7OMe56.461
C8OMe56.461
C9OMe56.461
C10OMe56.461
C11OMe56.461
C12OMe56.461
C23G63.441
C22BG63.441
C15CG65.261
C41A75.431
C42BA75.431
C40B81.421
C39BB81.561
C18A2104.671
C19A6104.671
C20B2104.671
C21B6104.671
C16C2104.961
C17C6104.961
C13CB124.091
C43A4129.361
C30C1133.251
C32B1134.061
C14CA134.381
C44C4136.541
C31A1136.601
C45B4136.641
C35A3153.011
C36A5153.011
C37B3153.881
C38B5153.881
C33C3154.161
C34C5154.161
C29A4AcC=O168.501
C24AcC=O169.954
C25AcC=O169.954
C26AcC=O170.674
C27AcC=O170.674
C28AcC=O170.674
H112AG24.144
H114BG24.144
H113AG14.404
H115BG14.404
H104CG4.701
H105CG4.701
H118AA6.064
H119BA6.034
H102CB6.331

Solvent: DMSO-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.044
C2AcMe20.044
C3AcMe20.214
C4AcMe20.304
C5AcMe20.614
C6AcMe20.614
C7OMe55.724
C8OMe55.724
C9OMe55.724
C10OMe55.724
C11OMe55.854
C12OMe55.854
C23G62.221
C22BG62.221
C15CG64.161
C41A73.971
C42BA73.971
C40B79.891
C39BB79.891
C18A2103.351
C19A6103.351
C20B2103.351
C21B6103.351
C16C2103.531
C17C6103.531
C13CB123.291
C43A4127.481
C30C1131.801
C32B1132.461
C14CA132.951
C44C4134.251
C31A1134.451
C45B4135.161
C35A3151.401
C36A5151.401
C37B3152.291
C38B5152.291
C33C3152.541
C34C5152.541
C29A4AcC=O167.891
C24AcC=O169.234
C25AcC=O169.234
C26AcC=O169.834
C27AcC=O169.834
C28AcC=O169.984