Acetonitrile (C2H3N)

Acetonitrile bmse000826 - Data bmse000896 - Data

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BMRB entry bmse000826

Entry DOI: doi:10.13018/BMSE000826
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich

NMR-STAR file:

bmse000826.str

NMR-STAR

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Structure file (mol/sdf):

bmse000826.mol

All files for

bmse000826

Time Domain Data:

bmse000826.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 - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C1C23.631
C2C3121.811
H4H42.061
H5H52.061
H6H62.061

NMR experiments

1: 1D 1H, 0.5 mM
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #1: 1D 1H, 0.5 mM
Download time domain data: bmse000826_1.zip

2: 1D 1H, 2.0 mM
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 1D 1H, 2.0 mM
Download time domain data: bmse000826_2.zip

3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #3: 1D 1H
Download time domain data: bmse000826_3.zip

4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #4: 2D [1H,1H]-TOCSY
Download time domain data: bmse000826_4.zip

5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #5: 1D 13C
Download time domain data: bmse000826_5.zip

6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 1D DEPT90
Download time domain data: bmse000826_6.zip

7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #7: 1D DEPT135
Download time domain data: bmse000826_7.zip

8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,13C]-HSQC
Download time domain data: bmse000826_8.zip

9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #9: 2D [1H,13C]-HMBC
Download time domain data: bmse000826_9.zip

10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #10: 2D [1H,1H]-COSY
Download time domain data: bmse000826_10.zip