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-Hydroxyphenylacetonitrile (C8 H7 N O)

Natural Isotopic formula weight: 133.14728

View large 3D structure

bmse000441 Data

Entry STAR file: bmse000441.str
Time Domain Data: bmse000441.tar

4-Hydroxyphenylacetonitrile
Source:   sigma
Solvent:   100 % D2O
Buffer:   50 mM sodium phosphate
Cytocide:   500 µM sodium azide
Reference:   500 µM DSS

Concentration and pH are given with spectrum
Spectrometer: Bruker DMX - 500 MHz

Data Source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley.

View Assigned Chemical Shifts

Experimental Data:

1D 1H

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
1D 1H, 7.4 spectrum for 4-Hydroxyphenylacetonitrile
Time Domain Data: 1H.tar
View Spectral peak list

2D [1H,1H]-TOCSY

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
2D [1H,1H]-TOCSY, 7.4 spectrum for 4-Hydroxyphenylacetonitrile
Time Domain Data: HH_TOCSY.tar

1D 13C

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
1D 13C, 7.4 spectrum for 4-Hydroxyphenylacetonitrile
Time Domain Data: 13C.tar
View Spectral peak list

1D DEPT90

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
1D DEPT90, 7.4 spectrum for 4-Hydroxyphenylacetonitrile
Time Domain Data: DEPT_90.tar
View Spectral peak list

1D DEPT135

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
1D DEPT135, 7.4 spectrum for 4-Hydroxyphenylacetonitrile
Time Domain Data: DEPT_135.tar
View Spectral peak list

2D [1H,13C]-HSQC

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HSQC, 7.4 spectrum for 4-Hydroxyphenylacetonitrile
Time Domain Data: 1H_13C_HSQC.tar
View Spectral peak list

2D [1H,13C]-HMBC

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HMBC, 7.4 spectrum for 4-Hydroxyphenylacetonitrile
Time Domain Data: 1H_13C_HMBC.tar