Cholecalciferol (C27H44O)
BMRB entry bmse000507
Entry DOI: doi:10.13018/BMSE000507
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000507.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000507.molAll files for
bmse000507Time Domain Data:
bmse000507.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 |
|---|---|---|---|
| C27 | C2 | 36.135 | |
| C25 | C3 | 56.582 | 1 |
| C26 | C4 | 56.341 | 1 |
| C15 | C5 | 40.531 | 4 |
| C16 | C6 | 39.497 | 4 |
| C17 | C7 | 35.119 | 4 |
| C21 | C8 | 28.011 | 4 |
| C22 | C9 | 142.366 | 1 |
| C5 | C10 | 11.997 | 1 |
| C7 | C11 | 27.662 | 4 |
| C10 | C12 | 29.023 | 1 |
| C9 | C13 | 23.863 | 4 |
| C4 | C14 | 18.845 | 1 |
| C12 | C15 | 117.465 | 1 |
| C6 | C16 | 23.584 | 4 |
| C8 | C17 | 22.256 | 4 |
| C13 | C18 | 122.470 | 1 |
| C19 | C19 | 36.135 | 4 |
| C23 | C20 | 134.981 | 1 |
| C18 | C21 | 45.858 | 1 |
| C1 | C22 | 22.820 | 4 |
| C2 | C23 | 22.561 | 4 |
| C20 | C24 | 145.041 | 1 |
| C24 | C25 | 69.254 | 1 |
| C11 | C26 | 31.939 | 1 |
| C14 | C27 | 40.531 | 4 |
| C3 | C28 | 112.456 | 1 |
| H70 | H29 | 1.978 | 4 |
| H71 | H30 | 1.274 | 4 |
| H59 | H31 | 1.929 | 4 |
| H60 | H32 | 1.668 | 4 |
| H61 | H33 | 1.499 | 4 |
| H62 | H34 | 1.308 | 4 |
| H63 | H35 | 1.132 | 4 |
| H64 | H36 | 1.929 | 4 |
| H68 | H37 | 1.013 | 4 |
| H41 | H38 | 0.542 | 1 |
| H42 | H39 | 0.542 | 1 |
| H40 | H40 | 0.542 | 1 |
| H45 | H41 | 1.668 | 4 |
| H46 | H42 | 1.499 | 4 |
| H51 | H43 | 2.821 | 4 |
| H52 | H44 | 1.684 | 4 |
| H49 | H45 | 1.308 | 4 |
| H50 | H46 | 1.132 | 4 |
| H38 | H47 | 0.917 | 1 |
| H39 | H48 | 0.917 | 1 |
| H37 | H49 | 0.917 | 1 |
| H55 | H50 | 6.031 | 1 |
| H43 | H51 | 1.929 | 4 |
| H44 | H52 | 1.668 | 4 |
| H47 | H53 | 1.499 | 4 |
| H48 | H54 | 1.308 | 4 |
| H56 | H55 | 6.235 | 1 |
| H67 | H56 | 1.521 | 4 |
| H65 | H57 | 2.571 | 2 |
| H66 | H58 | 2.284 | 2 |
| H31 | H59 | 0.866 | 2 |
| H29 | H60 | 0.866 | 2 |
| H30 | H61 | 0.866 | 2 |
| H33 | H62 | 0.866 | 2 |
| H34 | H63 | 0.866 | 2 |
| H32 | H64 | 0.866 | 2 |
| H69 | H65 | 3.948 | 1 |
| H53 | H66 | 2.396 | 2 |
| H54 | H67 | 2.175 | 2 |
| H57 | H68 | 1.132 | 4 |
| H58 | H69 | 1.929 | 4 |
| H35 | H70 | 5.048 | 2 |
| H36 | H71 | 4.820 | 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
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
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
