Glycodesoxycholic Acid (C26H43NO5)
BMRB entry bmse000644
Entry DOI: doi:10.13018/BMSE000644
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000644.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000644.molAll files for
bmse000644Time Domain Data:
bmse000644.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C6 | C6 | 47.867 | 1 |
| C7 | C7 | 49.585 | 1 |
| C8 | C8 | 37.756 | 4 |
| C9 | C9 | 35.118 | 1 |
| C10 | C10 | 35.608 | 1 |
| C11 | C11 | 48.427 | 1 |
| C12 | C12 | 74.369 | 1 |
| C13 | C13 | 37.501 | 4 |
| C14 | C14 | 43.930 | 1 |
| C15 | C15 | 25.178 | 1 |
| C16 | C16 | 36.752 | 4 |
| C17 | C17 | 33.370 | 4 |
| C18 | C18 | 31.368 | 4 |
| C19 | C19 | 30.198 | 4 |
| C20 | C20 | 13.514 | 1 |
| C21 | C21 | 37.069 | 4 |
| C22 | C22 | 28.926 | 4 |
| C23 | C23 | 24.017 | 1 |
| C24 | C24 | 28.712 | 4 |
| C25 | C25 | 72.845 | 1 |
| C26 | C26 | 27.772 | 4 |
| C27 | C27 | 17.960 | 1 |
| C28 | C28 | 34.088 | 1 |
| C29 | C29 | 177.535 | 1 |
| C30 | C30 | 42.032 | 1 |
| C31 | C31 | 173.384 | 1 |
| H32 | H32 | 1.853 | 4 |
| H33 | H33 | 1.621 | 4 |
| H34 | H34 | 1.379 | 4 |
| H35 | H35 | 1.151 | 4 |
| H36 | H36 | 3.967 | 1 |
| H37 | H37 | 1.853 | 4 |
| H38 | H38 | 1.621 | 4 |
| H39 | H39 | 1.379 | 4 |
| H40 | H40 | 1.151 | 4 |
| H41 | H41 | 1.853 | 4 |
| H42 | H42 | 1.621 | 4 |
| H43 | H43 | 1.379 | 4 |
| H44 | H44 | 1.151 | 4 |
| H45 | H45 | 1.853 | 4 |
| H46 | H46 | 1.621 | 4 |
| H47 | H47 | 1.379 | 4 |
| H48 | H48 | 1.151 | 4 |
| H49 | H49 | 1.853 | 4 |
| H50 | H50 | 0.718 | 1 |
| H51 | H51 | 0.718 | 1 |
| H52 | H52 | 0.718 | 1 |
| H53 | H53 | 1.621 | 4 |
| H54 | H54 | 1.379 | 4 |
| H55 | H55 | 1.151 | 4 |
| H56 | H56 | 0.938 | 1 |
| H57 | H57 | 0.938 | 1 |
| H58 | H58 | 0.938 | 1 |
| H59 | H59 | 1.853 | 4 |
| H60 | H60 | 1.621 | 4 |
| H61 | H61 | 3.531 | 1 |
| H63 | H63 | 1.379 | 4 |
| H64 | H64 | 1.151 | 4 |
| H65 | H65 | 1.037 | 1 |
| H66 | H66 | 1.037 | 1 |
| H67 | H67 | 1.037 | 1 |
| H68 | H68 | 1.853 | 4 |
| H69 | H69 | 1.621 | 4 |
| H72 | H72 | 2.327 | 2 |
| H73 | H73 | 2.178 | 2 |
| H74 | H74 | 3.891 | 1 |
| H75 | H75 | 3.891 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in methanol, 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/bmse000644/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in methanol, 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/bmse000644/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in methanol, 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/bmse000644/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in methanol, 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/bmse000644/nmr/set01/spectra/HH_COSY.png)