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_2042 (C22 H22 O7)

bmse010307 Data

Entry STAR file: bmse010307.str

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

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

Natural Isotopic formula weight: 398.40588

This is of the category: b-O-4 Dimers, 3-Carbon Sidechain

Concentration: Saturated (Source: Stephane Quideau)

Spectrometer: Bruker DRX - 360 MHz

Graphical representations:

View large 3D structure

lignin_cw_compound_2042 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1CH314.061
C3B3OMe56.151
C2A3OMe55.471
C4CH261.371
C12B2111.311
C13A2112.061
C10B5114.111
C9A5114.571
C8B6122.871
C16A1124.411
C7A6125.421
C5BB127.191
C14A127.901
C15B1128.831
C21B137.351
C19A3146.511
C17A4147.591
C18B4148.541
C20B3149.211
C6BA152.331
C22G163.191
C11BG193.421

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1CH314.481
C3B3OMe56.551
C2A3OMe55.941
C4CH261.761
C12B2112.581
C13A2113.811
C10B5114.661
C9A5116.031
C8B6123.761
C16A1125.161
C7A6126.081
C5BB128.291
C14A128.161
C15B1130.131
C21B138.311
C19A3148.311
C17A4149.531
C18B4149.581
C20B3150.381
C6BA153.181
C22G163.701
C11BG193.891
H30CH31.211
H31CH31.211
H32CH31.211
H33A3OMe3.731
H34A3OMe3.731
H35A3OMe3.731
H36B3OMe4.001
H37B3OMe4.001
H38B3OMe4.001
H39CH24.211
H40CH24.211
H41BB6.701
H45A56.811
H46B56.831
H44B67.181
H43A67.231
H50A7.381
H49A27.491
H48B27.501
H42BA7.581
H47BG9.651
H51ArOH8.141

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1CH314.051
C3B3OMe55.971
C2A3OMe55.111
C4CH260.991
C12B2111.821
C13A2113.351
C10B5113.441
C9A5115.591
C8B6123.131
C16A1123.131
C7A6124.851
C5BB128.891
C14A127.351
C15B1127.531
C21B136.341
C19A3147.451
C17A4147.901
C18B4148.781
C20B3148.861
C6BA152.981
C22G162.621
C11BG194.191