Alpha-lipoic Acid (C8H14O2S2)
BMRB entry bmse000542
Entry DOI: doi:10.13018/BMSE000542
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000542.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000542.molAll files for
bmse000542Time Domain Data:
bmse000542.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C5 | 58.923 | 1 |
| C3 | C6 | 37.224 | 1 |
| C5 | C7 | 42.867 | 1 |
| C1 | C8 | 31.307 | 1 |
| C2 | C9 | 27.019 | 1 |
| C6 | C10 | 41.15 | 1 |
| C4 | C11 | 36.465 | 1 |
| C8 | C12 | 182.506 | 1 |
| H25 | H13 | 3.548 | 1 |
| H17 | H14 | 1.663 | 4 |
| H18 | H15 | 1.663 | 4 |
| H21 | H16 | 2.443 | 2 |
| H22 | H17 | 2.443 | 2 |
| H13 | H18 | 1.472 | 1 |
| H14 | H19 | 1.472 | 1 |
| H15 | H20 | 1.663 | 4 |
| H16 | H21 | 1.663 | 4 |
| H23 | H22 | 3.121 | 1 |
| H24 | H23 | 3.121 | 1 |
| H19 | H24 | 2.351 | 1 |
| H20 | H25 | 2.361 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000542/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000542/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000542/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000542/nmr/set01/spectra/HH_COSY.png)