1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetoxy-2-methoxyphenoxy)-3-hydroxypropan-1-one (C22 H24 O9)

bmse010242 Data

Entry STAR file: bmse010242.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: 432.42056

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

1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetoxy-2-methoxyphenoxy)-3-hydroxypropan-1-one image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.391
C1BB26.231
C3BOMe55.911
C4AOMe56.321
C5AOMe56.321
C11G63.471
C20B83.631
C9A2105.801
C10A6105.801
C8B2111.171
C7B5114.891
C6B6123.011
C15A1132.231
C14B1132.381
C22A4133.751
C17B3149.761
C16B4150.761
C18A3152.471
C19A5152.471
C13AcC=O168.001
C12BA194.851
C21A196.571
H35AcMe2.341
H37AcMe2.341
H36AcMe2.341
H32BB2.531
H33BB2.531
H34BB2.531
H39B3OMe3.891
H38B3OMe3.891
H40B3OMe3.891
H43A3OMe3.851
H41A3OMe3.851
H42A3OMe3.851
H46A5OMe3.851
H45A5OMe3.851
H44A5OMe3.851
H52G4.171
H53G4.171
H54B5.531
H50A27.381
H51A67.381
H49B27.531
H48B56.821
H47B67.451

Solvent: Acetone-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.211
C1BB26.301
C3BOMe56.281
C4AOMe56.691
C5AOMe56.691
C11G63.911
C20B83.761
C9A2106.561
C10A6106.561
C8B2112.341
C7B5114.721
C6B6123.461
C15A1132.371
C14B1134.041
C22A4134.221
C17B3150.401
C16B4152.271
C18A3153.351
C19A5153.351
C13AcC=O168.081
C12BA195.941
C21A196.271

Solvent: DMSO-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.051
C1BB26.231
C3BOMe55.551
C4AOMe56.221
C5AOMe56.221
C11G62.321
C20B81.511
C9A2105.451
C10A6105.451
C8B2111.051
C7B5113.021
C6B6122.651
C15A1130.461
C14B1132.751
C22A4132.461
C17B3148.671
C16B4150.961
C18A3151.871
C19A5151.871
C13AcC=O167.571
C12BA195.021
C21A196.141