BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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lignin_cw_compound_2012 (C28 H32 O11)

bmse010293 Data

Entry STAR file: bmse010293.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: 544.54708

This is of the category: b-O-4 Dimers, 3-Carbon Sidechain

Concentration: Saturated (Source: Stephane Quideau)

Spectrometer: Bruker DRX - 360 MHz

Graphical representations:

View large 3D structure

lignin_cw_compound_2012 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C3A4AcMe20.641
C4AAcMe20.741
C2GAcMe20.991
C1BGAcMe20.991
C6A3OMe55.801
C5B3OMe55.911
C16G62.531
C13BG65.071
C28A73.701
C27B80.171
C14B2110.241
C15A2111.941
C11B5119.111
C10A6119.651
C9B6119.801
C7BB122.231
C12A5122.601
C21B1131.861
C8BA133.851
C22A1135.281
C23A4139.781
C24B4147.231
C25B3150.981
C26A3151.021
C19A4AcC=O168.801
C20AAcC=O169.491
C18GAcC=O170.761
C17BGAcC=O170.831

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C3A4AcMe20.451
C4AAcMe20.591
C2GAcMe20.771
C1BGAcMe20.851
C6A3OMe56.251
C5B3OMe56.271
C16G62.981
C13BG65.341
C28A74.491
C27B80.271
C14B2111.381
C15A2112.731
C11B5119.361
C10A6120.391
C9B6120.481
C7BB123.371
C12A5123.351
C21B1132.631
C8BA134.121
C22A1136.591
C23A4140.791
C24B4148.271
C25B3151.981
C26A3152.111
C19A4AcC=O168.901
C20AAcC=O169.881
C18GAcC=O170.741
C17BGAcC=O170.741
H45GAcMe1.931
H43GAcMe1.931
H44GAcMe1.931
H42BGAcMe2.021
H41BGAcMe2.021
H40BGAcMe2.021
H51AAcMe2.071
H50AAcMe2.071
H49AAcMe2.071
H47A4AcMe2.211
H46A4AcMe2.211
H48A4AcMe2.211
H55A3OMe3.821
H56A3OMe3.821
H57A3OMe3.821
H53B3OMe3.851
H52B3OMe3.851
H54B3OMe3.851
H68G14.221
H69G24.361
H64BG4.661
H65BG4.661
H70B4.851
H71A6.061
H58BB6.261
H59BA6.621
H60B66.931
H62B56.971
H63A57.021
H61A67.051
H66B27.131
H67A27.251

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C3A4AcMe20.391
C4AAcMe20.471
C2GAcMe20.691
C1BGAcMe20.751
C6A3OMe55.721
C5B3OMe55.781
C16G61.921
C13BG64.431
C28A73.071
C27B78.291
C14B2110.401
C15A2111.691
C11B5117.511
C10A6119.371
C9B6119.561
C7BB122.481
C12A5122.581
C21B1130.931
C8BA132.961
C22A1135.341
C23A4139.111
C24B4146.631
C25B3150.321
C26A3150.601
C19A4AcC=O168.511
C20AAcC=O169.331
C18GAcC=O170.121
C17BGAcC=O170.211