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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Acetylated sinapaldehyde (C13 H14 O5)

bmse010087 Data

Entry STAR file: bmse010087.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: 250.24726

This is of the category: Monomers

Concentration: 80 mg/ml (Source: Irwin A. Pearl)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Acetylated sinapaldehyde image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.391
C2OMe56.251
C3OMe56.251
C72105.131
C86105.131
C4B128.791
C101131.231
C134132.301
C5A152.201
C113152.631
C125152.631
C9AcC=O168.301
C6G193.251

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.231
C2OMe56.681
C3OMe56.681
C72106.261
C86106.261
C4B129.801
C101132.011
C134133.551
C5A153.081
C113153.641
C125153.641
C9AcC=O168.371
C6G193.941
H19AcMe2.261
H20AcMe2.261
H21AcMe2.261
H22OMe3.871
H23OMe3.871
H24OMe3.871
H25OMe3.871
H26OMe3.871
H27OMe3.871
H28B6.811
H3127.121
H3267.121
H29A7.611
H30G9.681

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.051
C2OMe56.201
C3OMe56.201
C72105.631
C86105.631
C4B128.931
C101130.201
C134132.391
C5A152.771
C113152.051
C125152.051
C9AcC=O167.761
C6G194.181