Riluzole (C8H5F3N2OS)

Riluzole bmse001244 - Data

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BMRB entry bmse001244

Entry DOI: doi:10.13018/BMSE001244
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001244.str

NMR-STAR

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Structure file (mol/sdf):

bmse001244.mol

All files for

bmse001244

Time Domain Data:

bmse001244.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom ID	Value	Ambiguity Code
C1	117.8755	1
C2	119.1884	1
C3	114.3877	1
C4	151.9149	1
C5	131.8503	1
C6	141.9911	1
C7	118.9056	1
C8	167.667	1
H16	7.3775	1
H17	7.1933	1
H18	7.7827	1
H19	7.6719	1
H20	7.6719	1

NMR experiments

1: 1D 1H
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001244_1.zip

2: 2D 1H-1H TOCSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY

Download time domain data: bmse001244_2.zip

3: 1D 13C
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001244_3.zip

4: 1D DEPT90
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001244_4.zip

5: 1D DEPT135
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001244_5.zip

6: 2D 1H-13C HSQC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC

Download time domain data: bmse001244_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001244_7.zip

8: 2D 1H-13C HMBC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC

Download time domain data: bmse001244_8.zip

9: 2D 1H-1H COSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY

Download time domain data: bmse001244_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA

Download time domain data: bmse001244_10.zip