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_3028 (C22 H30 O7)

bmse010352 Data

Entry STAR file: bmse010352.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: 406.4694

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

Concentration: Saturated (Source: Sally Ralph)

Spectrometer: Bruker DRX - 360 MHz

Graphical representations:

View large 3D structure

lignin_cw_compound_3028 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1BG13.701
C6BB24.471
C9A37.651
C8BA38.241
C2AOMe55.961
C3AOMe55.961
C4BOMe56.191
C5BOMe56.191
C13G62.191
C16B84.191
C9B2105.421
C10B6105.421
C11A2106.121
C12A6106.121
C15A1129.211
C22B4133.071
C21A4133.281
C14B1138.641
C17A3146.751
C18A5146.751
C19B3152.921
C20B5152.921
H31BG0.9171
H30BG0.9171
H32BG0.9171
H45BB1.5921
H46BB1.5921
H47BA2.4891
H48BA2.4891
H49A12.9501
H50A23.1751
H55G13.4081
H56G23.5421
H58GOH3.471
H33AOMe3.7981
H35AOMe3.7981
H34AOMe3.7981
H36AOMe3.7981
H37AOMe3.7981
H38AOMe3.7981
H39BOMe3.8291
H41BOMe3.8291
H40BOMe3.8291
H43BOMe3.8291
H42BOMe3.8291
H44BOMe3.8291
H57B4.1521
H51B26.3861
H52B66.3861
H53A26.4981
H54A66.4981
H59ArOH5.4931

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1BG14.061
C6BB25.301
C9A38.381
C8BA38.801
C2AOMe56.431
C3AOMe56.431
C4BOMe56.581
C5BOMe56.581
C13G62.931
C16B85.201
C9B2106.571
C10B6106.571
C11A2107.831
C12A6107.831
C15A1129.691
C22B4134.941
C21A4135.241
C14B1139.101
C17A3148.441
C18A5148.441
C19B3154.071
C20B5154.071
H31BG0.9171
H30BG0.9171
H32BG0.9171
H45BB1.6201
H46BB1.6201
H47BA2.5251
H48BA2.5251
H49A12.9251
H50A23.0741
H55G13.4021
H56G23.4861
H58GOH3.471
H33AOMe3.7931
H35AOMe3.7931
H34AOMe3.7931
H36AOMe3.7931
H37AOMe3.7931
H38AOMe3.7931
H39BOMe3.8251
H41BOMe3.8251
H40BOMe3.8251
H43BOMe3.8251
H42BOMe3.8251
H44BOMe3.8251
H57B4.1421
H51B26.5441
H52B66.5441
H53A26.5731
H54A66.5731
H59ArOH6.9491

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1BG13.821
C6BB24.181
C9A37.351
C8BA37.601
C2AOMe55.911
C3AOMe55.911
C4BOMe55.971
C5BOMe55.971
C13G61.881
C16B83.321
C9B2105.671
C10B6105.671
C11A2106.891
C12A6106.891
C15A1128.541
C22B4133.461
C21A4133.701
C14B1137.611
C17A3147.651
C18A5147.651
C19B3152.791
C20B5152.791
H31BG0.8791
H30BG0.8791
H32BG0.8791
H45BB1.5621
H46BB1.5621
H47BA2.451
H48BA2.451
H49A12.7561
H50A22.8681
H58GOH4.3341
H33AOMe3.6921
H35AOMe3.6921
H34AOMe3.6921
H36AOMe3.6921
H37AOMe3.6921
H38AOMe3.6921
H39BOMe3.6961
H41BOMe3.6961
H40BOMe3.6961
H43BOMe3.6961
H42BOMe3.6961
H44BOMe3.6961
H57B4.1031
H51B26.4491
H52B66.4491
H53A26.4621
H54A66.4621
H59ArOH8.0441