BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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2-(4-Acetylphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone (C19 H20 O6)

bmse010214 Data

Entry STAR file: bmse010214.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: 344.3585

This is of the category: b-O-4 Dimers, 2-Carbon Sidechain

Concentration: Saturated (Source: Larry L. Landucci)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

lignin_cw_compound_51 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1BB26.341
C2A3OMe56.421
C3A5OMe56.421
C4A4OMe61.001
C11B70.621
C9A2105.841
C10A6105.841
C7B3114.441
C8B5114.441
C14A1129.361
C5B2130.621
C6B6130.621
C13B1131.161
C19A4143.651
C17A3153.321
C18A5153.321
C15B4161.771
C16A192.491
C12BA196.551
H28BB2.541
H27BB2.541
H26BB2.541
H31A3OMe3.921
H29A3OMe3.921
H30A3OMe3.921
H32A5OMe3.921
H33A5OMe3.921
H34A5OMe3.921
H35A4OMe3.941
H37A4OMe3.941
H36A4OMe3.941
H44B5.321
H45B5.321
H42A27.261
H43A67.261
H40B36.961
H41B56.961
H38B27.921
H39B67.921

Solvent: Acetone-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1BB26.371
C2A3OMe56.681
C3A5OMe56.681
C4A4OMe60.721
C11B71.101
C9A2106.601
C10A6106.601
C7B3115.271
C8B5115.271
C14A1130.721
C5B2131.111
C6B6131.111
C13B1131.701
C19A4144.271
C17A3154.411
C18A5154.411
C15B4163.091
C16A193.051
C12BA196.231

Solvent: DMSO-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1BB26.341
C2A3OMe56.121
C3A5OMe56.121
C4A4OMe60.121
C11B70.111
C9A2105.471
C10A6105.471
C7B3114.451
C8B5114.451
C14A1129.381
C5B2130.261
C6B6130.261
C13B1130.111
C19A4142.411
C17A3152.881
C18A5152.881
C15B4161.791
C16A192.701
C12BA196.121