Lignin_cw_compound_29 (C27 H34 O11)

bmse010020 Data

Entry STAR file: bmse010020.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: 534.55226

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

Concentration: Saturated (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_29 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.754
C3AcMe21.014
C4AcMe21.344
C1BB22.221
C5AOMe55.881
C6AOMe55.971
C7BOMe56.081
C8BOMe56.081
C14G63.841
C15BA72.381
C26A76.011
C25B80.761
C12B2103.291
C13B6103.291
C11A2110.701
C10A5111.021
C9A6119.921
C19A1129.641
C20B1136.221
C27B4137.371
C22A3148.891
C21A4149.101
C23B3152.881
C24B5152.881
C16AcC=O169.764
C17AcC=O170.154
C18AcC=O170.574
H42AcMe1.924
H43AcMe1.924
H44AcMe1.924
H45AcMe2.004
H46AcMe2.004
H47AcMe2.004
H48AcMe2.074
H49AcMe2.074
H50AcMe2.074
H39BB1.511
H40BB1.511
H41BB1.511
H51OMe3.861
H52OMe3.861
H53OMe3.861
H54OMe3.861
H55OMe3.861
H56OMe3.861
H57BOMe3.801
H58BOMe3.801
H59BOMe3.801
H60BOMe3.801
H61BOMe3.801
H62BOMe3.801
H68G24.291
H70BA5.791
H72A6.111
H71B4.591
H66B26.551
H67B66.551
H65A26.941
H64A56.811
H63A66.951

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.624
C3AcMe20.964
C4AcMe21.144
C1BB22.581
C5AOMe56.021
C6AOMe56.021
C7BOMe56.331
C8BOMe56.331
C14G64.431
C15BA72.701
C26A76.691
C25B81.521
C12B2103.911
C13B6103.911
C11A2112.031
C10A5112.311
C9A6120.591
C19A1130.681
C20B1137.061
C27B4138.531
C22A3150.051
C21A4150.251
C23B3153.681
C24B5153.681
C16AcC=O169.784
C17AcC=O170.144
C18AcC=O170.594

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.364
C3AcMe20.624
C4AcMe20.964
C1BB22.031
C5AOMe55.431
C6AOMe55.501
C7BOMe55.801
C8BOMe55.801
C14G63.361
C15BA71.701
C26A75.651
C25B80.301
C12B2102.901
C13B6102.901
C11A2110.801
C10A5111.511
C9A6119.581
C19A1129.281
C20B1135.431
C27B4137.281
C22A3148.531
C21A4148.741
C23B3152.271
C24B5152.271
C16AcC=O169.114
C17AcC=O169.524
C18AcC=O169.894