Lignin_cw_compound_246 (C24 H28 O10)

bmse010163 Data

Entry STAR file: bmse010163.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: 476.47312

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

Concentration: Saturated (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_246 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C3A4AcMe20.431
C2GAcMe20.751
C1BA21.821
C4BOMe55.861
C5BOMe55.861
C6AOMe56.291
C7AOMe56.291
C12G64.151
C21B81.651
C8B2105.931
C9B6105.931
C10A2106.251
C11A6106.251
C23A4133.031
C24B4133.501
C16A1133.571
C13B1134.311
C19A3152.091
C20A5152.091
C17B3152.491
C18B5152.491
C15A4AcC=O168.141
C14GAcC=O170.751
C22A194.841

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C3A4AcMe20.221
C2GAcMe20.601
C1BA21.731
C4BOMe56.191
C5BOMe56.191
C6AOMe56.601
C7AOMe56.601
C12G64.341
C21B81.241
C8B2106.751
C9B6106.751
C10A2106.801
C11A6106.801
C23A4133.821
C24B4134.251
C16A1134.721
C13B1134.881
C19A3153.111
C20A5153.111
C17B3153.511
C18B5153.511
C15A4AcC=O168.201
C14GAcC=O170.731
C22A195.231
H43A4AcMe1.901
H42A4AcMe1.901
H41A4AcMe1.901
H36BA2.081
H35BA2.081
H37BA2.081
H38GAcMe2.261
H39GAcMe2.261
H40GAcMe2.261
H46BOMe3.701
H45BOMe3.701
H48BOMe3.701
H47AOMe3.851
H49AOMe3.851
H50AOMe3.851
H60G4.491
H61G4.491
H62B5.501
H56B26.471
H57B66.471
H58A27.491
H59A67.491

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C3A4AcMe20.081
C2GAcMe20.421
C1BA21.321
C4BOMe55.651
C5BOMe55.651
C6AOMe56.121
C7AOMe56.121
C12G63.261
C21B79.701
C8B2105.931
C9B6105.931
C10A2105.581
C11A6105.581
C23A4132.201
C24B4132.741
C16A1133.611
C13B1133.331
C19A3151.751
C20A5151.751
C17B3152.051
C18B5152.051
C15A4AcC=O167.791
C14GAcC=O170.031
C22A194.401