Ergosterol (C28H44O)
BMRB entry bmse000494
Entry DOI: doi:10.13018/BMSE000494
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000494.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000494.molAll files for
bmse000494Time Domain Data:
bmse000494.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 - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C28 | C2 | 67.009 | 4 |
| C25 | C3 | 55.714 | 4 |
| C24 | C4 | 54.547 | 4 |
| C26 | C5 | 46.226 | 4 |
| C16 | C6 | 40.774 | 4 |
| C23 | C7 | 141.359 | 1 |
| C12 | C8 | 39.075 | 4 |
| C27 | C9 | 37.014 | 4 |
| C11 | C10 | 38.366 | 4 |
| C14 | C11 | 31.969 | 4 |
| C6 | C12 | 19.955 | 4 |
| C20 | C13 | 42.816 | 4 |
| C21 | C14 | 142.437 | 1 |
| C15 | C15 | 28.293 | 4 |
| C10 | C16 | 122.247 | 4 |
| C5 | C17 | 19.650 | 4 |
| C9 | C18 | 118.943 | 4 |
| C17 | C19 | 22.992 | 4 |
| C13 | C20 | 21.099 | 4 |
| C22 | C21 | 73.111 | 1 |
| C4 | C22 | 17.599 | 4 |
| C8 | C23 | 138.226 | 4 |
| C7 | C24 | 134.621 | 4 |
| C19 | C25 | 40.429 | 4 |
| C18 | C26 | 33.014 | 4 |
| C3 | C27 | 16.271 | 4 |
| C1 | C28 | 12.045 | 4 |
| C2 | C29 | 19.955 | 4 |
| H71 | H30 | 2.015 | 4 |
| H70 | H31 | 1.877 | 4 |
| H72 | H32 | 1.481 | 4 |
| H62 | H33 | 2.468 | 4 |
| H63 | H34 | 2.284 | 4 |
| H54 | H35 | 2.015 | 4 |
| H55 | H36 | 1.877 | 4 |
| H52 | H37 | 1.666 | 4 |
| H53 | H38 | 1.481 | 4 |
| H58 | H39 | 1.298 | 4 |
| H59 | H40 | 2.468 | 4 |
| H47 | H41 | 1.035 | 4 |
| H45 | H42 | 0.925 | 4 |
| H46 | H43 | 0.831 | 4 |
| H68 | H44 | 1.298 | 4 |
| H60 | H45 | 2.284 | 4 |
| H61 | H46 | 2.015 | 4 |
| H51 | H47 | 5.571 | 4 |
| H44 | H48 | 0.630 | 4 |
| H42 | H49 | 1.035 | 4 |
| H43 | H50 | 0.925 | 4 |
| H50 | H51 | 5.383 | 4 |
| H64 | H52 | 1.877 | 4 |
| H65 | H53 | 1.666 | 4 |
| H56 | H54 | 1.481 | 4 |
| H57 | H55 | 1.298 | 4 |
| H69 | H56 | 3.638 | 1 |
| H39 | H57 | 0.831 | 4 |
| H40 | H58 | 0.630 | 4 |
| H41 | H59 | 1.035 | 4 |
| H49 | H60 | 5.199 | 4 |
| H48 | H61 | 5.199 | 4 |
| H67 | H63 | 2.015 | 4 |
| H66 | H64 | 1.877 | 4 |
| H38 | H65 | 0.925 | 4 |
| H36 | H66 | 0.831 | 4 |
| H37 | H67 | 0.630 | 4 |
| H31 | H68 | 1.035 | 4 |
| H32 | H69 | 0.925 | 4 |
| H30 | H70 | 0.831 | 4 |
| H33 | H71 | 0.630 | 4 |
| H35 | H72 | 1.035 | 4 |
| H34 | H73 | 0.925 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000494/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000494/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 - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000494/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 - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000494/nmr/set01/spectra/HH_COSY.png)