BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

phenol acetate (C8 H8 O2)

bmse010117 Data

Entry STAR file: bmse010117.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: 136.14792

This is of the category: Monomers

Concentration: 108 mg/ml (Source: Jamie Milhaupt)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

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phenol_acetate image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe21.121
C53121.581
C65121.581
C21125.821
C52129.421
C66129.421
C84150.741
C7AcC=O169.481

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.941
C53122.571
C65122.571
C21126.361
C52130.091
C66130.091
C84151.961
C7AcC=O169.611
H12AcMe2.231
H13AcMe2.231
H11AcMe2.231
H1737.121
H1857.121
H1417.221
H1527.401
H1667.401

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.751
C53121.701
C65121.701
C21125.631
C52129.351
C66129.351
C84150.441
C7AcC=O169.051