Benzonitrile (C7H5N)

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BMRB entry bmse000284

Entry DOI: doi:10.13018/BMSE000284
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000284.str

NMR-STAR

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Structure file (mol/sdf):

bmse000284.mol

All files for

bmse000284

Time Domain Data:

bmse000284.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C4C3135.1121
C5C4135.1121
C2C5131.8931
C3C6131.8931
C1C7136.2031
H12H97.7781
H13H107.7781
H10H117.5581
H11H127.5581
H9H137.7151

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse000284_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY
Download time domain data: bmse000284_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse000284_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse000284_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse000284_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC
Download time domain data: bmse000284_6.zip