Nitrobenzene (C6H5NO2)

Nitrobenzene bmse000676 - Data

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BMRB entry bmse000676

Entry DOI: doi:10.13018/BMSE000676
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000676.str

NMR-STAR

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Structure file (mol/sdf):

bmse000676.mol

All files for

bmse000676

Time Domain Data:

bmse000676.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C6C4149.151
C4C5124.133
C5C6124.133
C2C7130.553
C3C8130.553
C1C9135.802
H13H108.265
H14H118.265
H11H127.700
H12H137.700
H10H147.853

NMR experiments

1: 1D 1H
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse000676_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY
Download time domain data: bmse000676_2.zip

3: 1D 13C
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse000676_3.zip

4: 1D DEPT90
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse000676_4.zip

5: 1D DEPT135
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse000676_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC
Download time domain data: bmse000676_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #7: 2D [1H,13C]-HMBC
Download time domain data: bmse000676_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,1H]-COSY
Download time domain data: bmse000676_8.zip