Delta-tocopherol (C27H46O2)
BMRB entry bmse000547
Entry DOI: doi:10.13018/BMSE000547
Data source: Madison Metabolomics Consortium - Francisca Jofre, Emilie Ponce, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000547.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000547.molAll files for
bmse000547Time Domain Data:
bmse000547.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 | C3 | 75.605 | 1 |
| C16 | C4 | 39.961 | 1 |
| C22 | C5 | 32.824 | 4 |
| C9 | C6 | 21.011 | 1 |
| C17 | C7 | 31.355 | 1 |
| C14 | C8 | 37.471 | 4 |
| C13 | C9 | 37.318 | 4 |
| C8 | C10 | 24.837 | 4 |
| C15 | C11 | 22.540 | 1 |
| C21 | C12 | 32.719 | 4 |
| C12 | C13 | 37.471 | 4 |
| C6 | C14 | 24.129 | 1 |
| C24 | C15 | 121.334 | 1 |
| C26 | C16 | 146.066 | 1 |
| C11 | C17 | 37.318 | 4 |
| C4 | C18 | 19.781 | 4 |
| C7 | C19 | 24.484 | 4 |
| C3 | C20 | 19.687 | 4 |
| C10 | C21 | 39.402 | 1 |
| C23 | C22 | 127.373 | 1 |
| C19 | C23 | 112.615 | 1 |
| C20 | C24 | 28.014 | 1 |
| C18 | C25 | 115.652 | 1 |
| C25 | C26 | 147.685 | 1 |
| C5 | C27 | 16.100 | 1 |
| C1 | C28 | 22.759 | 2 |
| C2 | C29 | 22.665 | 2 |
| H66 | H30 | 1.750 | 4 |
| H67 | H31 | 1.525 | 4 |
| H74 | H32 | 1.331 | 4 |
| H52 | H33 | 1.098 | 4 |
| H53 | H34 | 1.750 | 4 |
| H68 | H35 | 1.525 | 4 |
| H69 | H36 | 1.331 | 4 |
| H62 | H37 | 1.098 | 4 |
| H63 | H38 | 1.750 | 4 |
| H60 | H39 | 1.525 | 4 |
| H61 | H40 | 1.331 | 4 |
| H50 | H41 | 1.098 | 4 |
| H51 | H42 | 1.750 | 4 |
| H64 | H43 | 2.681 | 1 |
| H65 | H44 | 2.681 | 1 |
| H73 | H45 | 1.525 | 4 |
| H58 | H46 | 1.331 | 4 |
| H59 | H47 | 1.098 | 4 |
| H45 | H48 | 1.241 | 1 |
| H46 | H49 | 1.241 | 1 |
| H47 | H50 | 1.241 | 1 |
| H56 | H51 | 1.750 | 4 |
| H57 | H52 | 1.525 | 4 |
| H40 | H53 | 0.862 | 4 |
| H39 | H54 | 0.862 | 4 |
| H41 | H55 | 0.862 | 4 |
| H48 | H56 | 1.331 | 4 |
| H49 | H57 | 1.098 | 4 |
| H36 | H58 | 0.862 | 4 |
| H38 | H59 | 0.862 | 4 |
| H37 | H60 | 0.862 | 4 |
| H54 | H61 | 1.750 | 4 |
| H55 | H62 | 1.525 | 4 |
| H71 | H63 | 6.379 | 1 |
| H72 | H64 | 1.331 | 4 |
| H70 | H65 | 6.475 | 1 |
| H43 | H66 | 2.120 | 1 |
| H42 | H67 | 2.120 | 1 |
| H44 | H68 | 2.120 | 1 |
| H30 | H69 | 0.862 | 4 |
| H31 | H70 | 0.862 | 4 |
| H32 | H71 | 0.862 | 4 |
| H35 | H72 | 0.862 | 4 |
| H33 | H73 | 0.862 | 4 |
| H34 | H74 | 0.862 | 4 |
| H75 | H75 | 0.862 | 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/bmse000547/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/bmse000547/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/bmse000547/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/bmse000547/nmr/set01/spectra/HH_COSY.png)