Probucol (C31H48O2S2)
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.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001242.molAll files for
bmse001242Time Domain Data:
bmse001242.zipSample 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 | 30.2135 | 1 |
| C2 | 30.2135 | 1 |
| C3 | 30.2135 | 1 |
| C4 | 30.2135 | 1 |
| C5 | 30.2135 | 1 |
| C6 | 30.2135 | 1 |
| C7 | 30.2135 | 1 |
| C8 | 30.2135 | 1 |
| C9 | 30.2135 | 1 |
| C10 | 30.2135 | 1 |
| C11 | 30.2135 | 1 |
| C12 | 30.2135 | 1 |
| C13 | 30.2135 | 1 |
| C14 | 30.2135 | 1 |
| C15 | 133.0973 | 1 |
| C16 | 133.0973 | 1 |
| C17 | 133.0973 | 1 |
| C18 | 133.0973 | 1 |
| C19 | 121.9055 | 1 |
| C20 | 121.9055 | 1 |
| C21 | 139.191 | 1 |
| C22 | 139.191 | 1 |
| C23 | 139.191 | 1 |
| C24 | 139.191 | 1 |
| C25 | 155.1481 | 1 |
| C26 | 155.1481 | 1 |
| C27 | 34.4784 | 1 |
| C28 | 34.4784 | 1 |
| C29 | 34.4784 | 1 |
| C30 | 34.4784 | 1 |
| C31 | 59.3738 | 1 |
| H36 | 1.3798 | 1 |
| H37 | 1.3798 | 1 |
| H38 | 1.3798 | 1 |
| H39 | 1.3798 | 1 |
| H40 | 1.3798 | 1 |
| H41 | 1.3798 | 1 |
| H42 | 1.3798 | 1 |
| H43 | 1.3798 | 1 |
| H44 | 1.3798 | 1 |
| H45 | 1.3798 | 1 |
| H46 | 1.3798 | 1 |
| H47 | 1.3798 | 1 |
| H48 | 1.3798 | 1 |
| H49 | 1.3798 | 1 |
| H50 | 1.3798 | 1 |
| H51 | 1.3798 | 1 |
| H52 | 1.3798 | 1 |
| H53 | 1.3798 | 1 |
| H54 | 1.3798 | 1 |
| H55 | 1.3798 | 1 |
| H56 | 1.3798 | 1 |
| H57 | 1.3798 | 1 |
| H58 | 1.3798 | 1 |
| H59 | 1.3798 | 1 |
| H60 | 1.3798 | 1 |
| H61 | 1.3798 | 1 |
| H62 | 1.3798 | 1 |
| H63 | 1.3798 | 1 |
| H64 | 1.3798 | 1 |
| H65 | 1.3798 | 1 |
| H66 | 1.3798 | 1 |
| H67 | 1.3798 | 1 |
| H68 | 1.3798 | 1 |
| H69 | 1.3798 | 1 |
| H70 | 1.3798 | 1 |
| H71 | 1.3798 | 1 |
| H72 | 1.3449 | 1 |
| H73 | 1.3449 | 1 |
| H74 | 1.3449 | 1 |
| H75 | 1.3449 | 1 |
| H76 | 1.3449 | 1 |
| H77 | 1.3449 | 1 |
| H78 | 7.3406 | 1 |
| H79 | 7.3406 | 1 |
| H80 | 7.3406 | 1 |
| H81 | 7.3406 | 1 |
NMR experiments
1: 1D 1H
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
