1-(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one (C20 H22 O8)

bmse010253 Data

Entry STAR file: bmse010253.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: 390.38388

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)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.411
C2BOMe55.731
C3AOMe56.291
C4AOMe56.291
C11G63.391
C18B84.411
C9A2105.841
C10A6105.841
C7B2112.331
C8B5117.861
C6B6121.231
C5B1123.611
C20A4133.421
C13A1132.811
C15B4146.711
C14B3150.241
C16A3152.321
C17A5152.321
C12AcC=O168.061
C19A195.721
H31AcMe2.341
H30AcMe2.341
H29AcMe2.341
H33BOMe3.821
H32BOMe3.821
H34BOMe3.821
H35A3OMe3.831
H36A3OMe3.831
H37A3OMe3.831
H39A5OMe3.831
H40A5OMe3.831
H38A5OMe3.831
H47G4.091
H48G4.091
H49B5.381
H45A27.361
H46A67.361

Solvent: Acetone-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.211
C2BOMe56.071
C3AOMe56.601
C4AOMe56.601
C11G63.881
C18B84.021
C9A2106.501
C10A6106.501
C7B2113.571
C8B5116.841
C6B6121.571
C5B1123.151
C20A4133.931
C13A1134.311
C15B4148.171
C14B3150.901
C16A3153.191
C17A5153.191
C12AcC=O168.101
C19A196.701

Solvent: DMSO-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.041
C2BOMe55.391
C3AOMe56.121
C4AOMe56.121
C11G62.351
C18B81.591
C9A2105.381
C10A6105.381
C7B2112.641
C8B5114.731
C6B6120.491
C5B1121.671
C20A4132.251
C13A1132.991
C15B4146.731
C14B3149.131
C16A3151.751
C17A5151.751
C12AcC=O167.581
C19A195.861