Probucol (C31H48O2S2)

Probucol bmse001242 - Data

View large 3D structure

BMRB entry bmse001242

Entry DOI: doi:10.13018/BMSE001242
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001242.str

NMR-STAR

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Structure file (mol/sdf):

bmse001242.mol

All files for

bmse001242

Time Domain Data:

bmse001242.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 IDValueAmbiguity Code
C130.21351
C230.21351
C330.21351
C430.21351
C530.21351
C630.21351
C730.21351
C830.21351
C930.21351
C1030.21351
C1130.21351
C1230.21351
C1330.21351
C1430.21351
C15133.09731
C16133.09731
C17133.09731
C18133.09731
C19121.90551
C20121.90551
C21139.1911
C22139.1911
C23139.1911
C24139.1911
C25155.14811
C26155.14811
C2734.47841
C2834.47841
C2934.47841
C3034.47841
C3159.37381
H361.37981
H371.37981
H381.37981
H391.37981
H401.37981
H411.37981
H421.37981
H431.37981
H441.37981
H451.37981
H461.37981
H471.37981
H481.37981
H491.37981
H501.37981
H511.37981
H521.37981
H531.37981
H541.37981
H551.37981
H561.37981
H571.37981
H581.37981
H591.37981
H601.37981
H611.37981
H621.37981
H631.37981
H641.37981
H651.37981
H661.37981
H671.37981
H681.37981
H691.37981
H701.37981
H711.37981
H721.34491
H731.34491
H741.34491
H751.34491
H761.34491
H771.34491
H787.34061
H797.34061
H807.34061
H817.34061

NMR experiments

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

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001242_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: bmse001242_2.zip

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

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001242_3.zip

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

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001242_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001242_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: bmse001242_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: bmse001242_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: bmse001242_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: bmse001242_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: bmse001242_10.zip