Acetylated Acetovanillone (C11 H12 O4)

bmse010043 Data

Entry STAR file: bmse010043.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: 208.21058

This is of the category: Monomers

Concentration: 90 mg/ml (Source: Institute of Paper Chemistry)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Acetylated Acetovanillone image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.611
C1B26.491
C3OMe56.051
C62111.511
C46121.941
C55122.801
C91135.961
C104143.871
C113151.411
C8AcC=O168.461
C7A196.911
H20AcMe2.591
H19AcMe2.591
H21AcMe2.591
H16B2.331
H17B2.331
H18B2.331
H23OMe3.881
H24OMe3.881
H22OMe3.881
H2727.591
H2657.121
H2567.541

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.461
C1B26.631
C3OMe56.371
C62112.441
C46122.381
C55123.771
C91136.931
C104144.801
C113152.401
C8AcC=O168.641
C7A196.891

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.291
C1B26.621
C3OMe55.881
C62111.621
C46121.561
C55123.021
C91135.621
C104143.211
C113150.921
C8AcC=O168.121
C7A196.881