Ergocalciferol (C28H44O)
BMRB entry bmse000510
Entry DOI: doi:10.13018/BMSE000510
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000510.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000510.molAll files for
bmse000510Time Domain Data:
bmse000510.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 | 45.750 | 1 |
| C26 | C3 | 56.421 | 4 |
| C27 | C4 | 56.421 | 4 |
| C15 | C5 | 28.998 | 4 |
| C16 | C6 | 27.784 | 4 |
| C17 | C7 | 23.000 | 4 |
| C22 | C8 | 40.397 | 4 |
| C23 | C9 | 142.236 | 1 |
| C6 | C10 | 12.253 | 1 |
| C7 | C11 | 561.000 | 4 |
| C8 | C12 | 22.218 | 4 |
| C5 | C13 | 21.101 | 1 |
| C10 | C14 | 135.603 | 1 |
| C12 | C15 | 117.495 | 1 |
| C9 | C16 | 131.933 | 1 |
| C13 | C17 | 122.438 | 1 |
| C20 | C18 | 42.798 | 1 |
| C24 | C19 | 135.042 | 1 |
| C19 | C20 | 33.093 | 1 |
| C18 | C21 | 45.877 | 1 |
| C3 | C22 | 17.577 | 1 |
| C21 | C23 | 145.041 | 1 |
| C25 | C24 | 69.196 | 1 |
| C11 | C25 | 31.913 | 1 |
| C14 | C26 | 35.123 | 1 |
| C1 | C27 | 19.950 | 2 |
| C2 | C28 | 19.637 | 2 |
| C4 | C29 | 112.418 | 1 |
| H71 | H30 | 1.917 | 4 |
| H72 | H31 | 1.683 | 4 |
| H59 | H32 | 1.491 | 4 |
| H60 | H33 | 1.294 | 4 |
| H61 | H34 | 1.917 | 4 |
| H62 | H35 | 1.683 | 4 |
| H63 | H36 | 1.491 | 4 |
| H64 | H37 | 1.294 | 4 |
| H69 | H38 | 1.917 | 4 |
| H45 | H39 | 0.553 | 1 |
| H44 | H40 | 0.553 | 1 |
| H46 | H41 | 0.553 | 1 |
| H47 | H42 | 1.683 | 4 |
| H48 | H43 | 1.491 | 4 |
| H49 | H44 | 1.294 | 4 |
| H50 | H45 | 1.917 | 4 |
| H43 | H46 | 1.016 | 1 |
| H41 | H47 | 1.016 | 1 |
| H42 | H48 | 1.016 | 1 |
| H52 | H49 | 5.190 | 4 |
| H55 | H50 | 6.028 | 1 |
| H51 | H51 | 5.190 | 4 |
| H56 | H52 | 6.231 | 1 |
| H68 | H53 | 1.683 | 4 |
| H67 | H54 | 1.491 | 4 |
| H65 | H55 | 2.570 | 2 |
| H66 | H56 | 2.283 | 2 |
| H36 | H57 | 0.912 | 1 |
| H38 | H58 | 0.912 | 1 |
| H37 | H59 | 0.912 | 1 |
| H70 | H60 | 3.946 | 1 |
| H53 | H61 | 2.395 | 2 |
| H54 | H62 | 2.174 | 2 |
| H57 | H63 | 1.294 | 4 |
| H58 | H64 | 1.917 | 4 |
| H32 | H65 | 0.827 | 1 |
| H31 | H66 | 0.827 | 1 |
| H30 | H67 | 0.827 | 1 |
| H34 | H68 | 0.827 | 1 |
| H33 | H69 | 0.827 | 1 |
| H35 | H70 | 0.827 | 1 |
| H39 | H71 | 5.041 | 2 |
| H40 | H72 | 4.813 | 2 |
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/bmse000510/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/bmse000510/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/bmse000510/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/bmse000510/nmr/set01/spectra/HH_COSY.png)