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_204 (C12 H16 O4)

bmse010131 Data

Entry STAR file: bmse010131.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: 224.25304

This is of the category: Monomers

Concentration: Saturated (Source: Jamie Milhaupt)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

lignin_cw_compound_204 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe21.391
C1B21.991
C3OMe55.911
C4OMe55.911
C8A72.201
C72109.691
C65111.061
C56118.641
C101134.191
C114148.761
C123148.961
C9AcC=O170.291

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe21.181
C1B22.411
C3OMe56.131
C4OMe56.131
C8A72.511
C72111.161
C65112.631
C56119.251
C101135.541
C114150.011
C123150.291
C9AcC=O170.211
H17B1.471
H18B1.471
H19B1.471
H20AcMe2.001
H21AcMe2.001
H22AcMe2.001
H23OMe3.784
H24OMe3.784
H25OMe3.784
H26OMe3.814
H27OMe3.814
H28OMe3.814
H32A5.781
H3056.901
H2966.901
H3126.971

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AcMe20.931
C1B21.821
C3OMe55.431
C4OMe55.431
C8A71.421
C72109.931
C65111.571
C56118.121
C101134.021
C114148.321
C123148.581
C9AcC=O169.511