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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4-Acetoxy benzoic acid (C9 H8 O4)

bmse010135 Data

Entry STAR file: bmse010135.str

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

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

Natural Isotopic formula weight: 180.15742

This is of the category: Monomers

Concentration: 54 mg/ml (Source: Jamie Milhaupt)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

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4-Acetoxy benzoic acid image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe21.251
C43121.841
C55121.841
C71126.961
C22131.951
C36131.951
C84155.091
C9A168.891
C6AcC=O171.381

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.981
C43122.761
C55122.761
C71128.811
C22131.911
C36131.911
C84155.551
C9A167.001
C6AcC=O169.281
H15AcMe2.291
H16AcMe2.291
H17AcMe2.291
H1937.261
H2057.261
H1728.081
H1868.081

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.801
C43121.961
C55121.961
C71128.311
C22130.781
C36130.781
C84153.861
C9A166.551
C6AcC=O168.751