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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lignin_cw_compound_27 (C19 H20 O7)

bmse010018 Data

Entry STAR file: bmse010018.str

Authors: Sally Ralph, John Ralph, Larry L. Landucci

From: NMR Database of Lignin and Cell Wall Model Compounds.

Natural Isotopic formula weight: 360.3579

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

Concentration: Saturated (Source: John Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

lignin_cw_compound_27 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.411
C2BOMe55.851
C3AOMe56.341
C4AOMe56.341
C11B72.531
C9A2105.251
C10A6105.251
C7B2112.261
C8B5114.951
C6B6120.891
C5B1122.641
C13A1133.411
C19A4132.581
C15B3147.371
C16B4149.791
C17A3152.411
C18A5152.411
C12AcC=0168.061
C14A193.771
H27AcMe2.351
H28AcMe2.351
H29AcMe2.351
H30BOMe3.871
H31BOMe3.871
H32BOMe3.871
H33AOMe3.871
H34AOMe3.871
H35AOMe3.871
H36AOMe3.871
H37AOMe3.871
H38AOMe3.871
H45B5.261
H46B5.261
H43A27.341
H44A67.341

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.231
C2BOMe56.251
C3AOMe56.731
C4AOMe56.731
C11B72.651
C9A2105.901
C10A6105.901
C7B2113.681
C8B5115.731
C6B6121.561
C5B1122.801
C13A1134.141
C19A4133.811
C15B3148.961
C16B4150.901
C17A3153.451
C18A5153.451
C12AcC=0168.141
C14A194.351

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.031
C2BOMe55.511
C3AOMe56.241
C4AOMe56.241
C11B70.851
C9A2104.781
C10A6104.781
C7B2112.481
C8B5113.801
C6B6120.451
C5B1121.371
C13A1132.321
C19A4132.381
C15B3147.331
C16B4148.961
C17A3151.901
C18A5151.901
C12AcC=0167.591
C14A193.701