(+)alpha-tocopherol (C29H50O2)
BMRB entry bmse000600
Entry DOI: doi:10.13018/BMSE000600
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000600.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000600.molAll files for
bmse000600Time Domain Data:
bmse000600.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 |
|---|---|---|---|
| C29 | C3 | 77.18 | 1 |
| C18 | C4 | 42.518 | 4 |
| C18 | C4 | 42.445 | 4 |
| C18 | C4 | 42.027 | 4 |
| C18 | C4 | 40.218 | 4 |
| C18 | C4 | 40.104 | 4 |
| C18 | C4 | 40.048 | 4 |
| C18 | C4 | 39.945 | 4 |
| C18 | C4 | 34.188 | 4 |
| C18 | C4 | 34.137 | 4 |
| C18 | C4 | 27.472 | 4 |
| C18 | C4 | 27.104 | 4 |
| C18 | C4 | 23.717 | 4 |
| C18 | C4 | 23.417 | 4 |
| C19 | C5 | 42.518 | 4 |
| C19 | C5 | 42.445 | 4 |
| C19 | C5 | 42.027 | 4 |
| C19 | C5 | 40.218 | 4 |
| C19 | C5 | 40.104 | 4 |
| C19 | C5 | 40.048 | 4 |
| C19 | C5 | 39.945 | 4 |
| C19 | C5 | 34.188 | 4 |
| C19 | C5 | 34.137 | 4 |
| C19 | C5 | 27.472 | 4 |
| C19 | C5 | 27.104 | 4 |
| C19 | C5 | 23.717 | 4 |
| C19 | C5 | 23.417 | 4 |
| C11 | C6 | 42.518 | 4 |
| C11 | C6 | 42.445 | 4 |
| C11 | C6 | 42.027 | 4 |
| C11 | C6 | 40.218 | 4 |
| C11 | C6 | 40.104 | 4 |
| C11 | C6 | 40.048 | 4 |
| C11 | C6 | 39.945 | 4 |
| C11 | C6 | 34.188 | 4 |
| C11 | C6 | 34.137 | 4 |
| C11 | C6 | 27.472 | 4 |
| C11 | C6 | 27.104 | 4 |
| C11 | C6 | 23.717 | 4 |
| C11 | C6 | 23.417 | 4 |
| C22 | C7 | 35.441 | 4 |
| C22 | C7 | 35.357 | 4 |
| C16 | C8 | 42.518 | 4 |
| C16 | C8 | 42.445 | 4 |
| C16 | C8 | 42.027 | 4 |
| C16 | C8 | 40.218 | 4 |
| C16 | C8 | 40.104 | 4 |
| C16 | C8 | 40.048 | 4 |
| C16 | C8 | 39.945 | 4 |
| C16 | C8 | 34.188 | 4 |
| C16 | C8 | 34.137 | 4 |
| C16 | C8 | 27.472 | 4 |
| C16 | C8 | 27.104 | 4 |
| C16 | C8 | 23.717 | 4 |
| C16 | C8 | 23.417 | 4 |
| C17 | C9 | 42.518 | 4 |
| C17 | C9 | 42.445 | 4 |
| C17 | C9 | 42.027 | 4 |
| C17 | C9 | 40.218 | 4 |
| C17 | C9 | 40.104 | 4 |
| C17 | C9 | 40.048 | 4 |
| C17 | C9 | 39.945 | 4 |
| C17 | C9 | 34.188 | 4 |
| C17 | C9 | 34.137 | 4 |
| C17 | C9 | 27.472 | 4 |
| C17 | C9 | 27.104 | 4 |
| C17 | C9 | 23.717 | 4 |
| C17 | C9 | 23.417 | 4 |
| C15 | C10 | 42.518 | 4 |
| C15 | C10 | 42.445 | 4 |
| C15 | C10 | 42.027 | 4 |
| C15 | C10 | 40.218 | 4 |
| C15 | C10 | 40.104 | 4 |
| C15 | C10 | 40.048 | 4 |
| C15 | C10 | 39.945 | 4 |
| C15 | C10 | 34.188 | 4 |
| C15 | C10 | 34.137 | 4 |
| C15 | C10 | 27.472 | 4 |
| C15 | C10 | 27.104 | 4 |
| C15 | C10 | 23.717 | 4 |
| C15 | C10 | 23.417 | 4 |
| C8 | C11 | 26.448 | 4 |
| C8 | C11 | 25.386 | 4 |
| C8 | C11 | 25.292 | 4 |
| C8 | C11 | 22.403 | 4 |
| C8 | C11 | 22.342 | 4 |
| C26 | C12 | 125.267 | 4 |
| C26 | C12 | 123.651 | 4 |
| C26 | C12 | 121.113 | 4 |
| C26 | C12 | 120.007 | 4 |
| C10 | C13 | 42.518 | 4 |
| C10 | C13 | 42.445 | 4 |
| C10 | C13 | 42.027 | 4 |
| C10 | C13 | 40.218 | 4 |
| C10 | C13 | 40.104 | 4 |
| C10 | C13 | 40.048 | 4 |
| C10 | C13 | 39.945 | 4 |
| C10 | C13 | 34.188 | 4 |
| C10 | C13 | 34.137 | 4 |
| C10 | C13 | 27.472 | 4 |
| C10 | C13 | 27.104 | 4 |
| C10 | C13 | 23.717 | 4 |
| C10 | C13 | 23.417 | 4 |
| C28 | C14 | 148.192 | 4 |
| C28 | C14 | 147.173 | 4 |
| C14 | C15 | 42.518 | 4 |
| C14 | C15 | 42.445 | 4 |
| C14 | C15 | 42.027 | 4 |
| C14 | C15 | 40.218 | 4 |
| C14 | C15 | 40.104 | 4 |
| C14 | C15 | 40.048 | 4 |
| C14 | C15 | 39.945 | 4 |
| C14 | C15 | 34.188 | 4 |
| C14 | C15 | 34.137 | 4 |
| C14 | C15 | 27.472 | 4 |
| C14 | C15 | 27.104 | 4 |
| C14 | C15 | 23.717 | 4 |
| C14 | C15 | 23.417 | 4 |
| C21 | C16 | 35.441 | 4 |
| C21 | C16 | 35.357 | 4 |
| C4 | C17 | 26.448 | 4 |
| C4 | C17 | 25.386 | 4 |
| C4 | C17 | 25.292 | 4 |
| C4 | C17 | 22.403 | 4 |
| C4 | C17 | 22.342 | 4 |
| C13 | C18 | 42.518 | 4 |
| C13 | C18 | 42.445 | 4 |
| C13 | C18 | 42.027 | 4 |
| C13 | C18 | 40.218 | 4 |
| C13 | C18 | 40.104 | 4 |
| C13 | C18 | 40.048 | 4 |
| C13 | C18 | 39.945 | 4 |
| C13 | C18 | 34.188 | 4 |
| C13 | C18 | 34.137 | 4 |
| C13 | C18 | 27.472 | 4 |
| C13 | C18 | 27.104 | 4 |
| C13 | C18 | 23.717 | 4 |
| C13 | C18 | 23.417 | 4 |
| C25 | C19 | 125.267 | 4 |
| C25 | C19 | 123.651 | 4 |
| C25 | C19 | 121.113 | 4 |
| C25 | C19 | 120.007 | 4 |
| C24 | C20 | 125.267 | 4 |
| C24 | C20 | 123.651 | 4 |
| C24 | C20 | 121.113 | 4 |
| C24 | C20 | 120.007 | 4 |
| C9 | C21 | 42.518 | 4 |
| C9 | C21 | 42.445 | 4 |
| C9 | C21 | 42.027 | 4 |
| C9 | C21 | 40.218 | 4 |
| C9 | C21 | 40.104 | 4 |
| C9 | C21 | 40.048 | 4 |
| C9 | C21 | 39.945 | 4 |
| C9 | C21 | 34.188 | 4 |
| C9 | C21 | 34.137 | 4 |
| C9 | C21 | 27.472 | 4 |
| C9 | C21 | 27.104 | 4 |
| C9 | C21 | 23.717 | 4 |
| C9 | C21 | 23.417 | 4 |
| C23 | C22 | 125.267 | 4 |
| C23 | C22 | 123.651 | 4 |
| C23 | C22 | 121.113 | 4 |
| C23 | C22 | 120.007 | 4 |
| C3 | C23 | 26.448 | 4 |
| C3 | C23 | 25.386 | 4 |
| C3 | C23 | 25.292 | 4 |
| C3 | C23 | 22.403 | 4 |
| C3 | C23 | 22.342 | 4 |
| C27 | C24 | 148.192 | 4 |
| C27 | C24 | 147.173 | 4 |
| C27 | C24 | 125.267 | 4 |
| C27 | C24 | 123.651 | 4 |
| C27 | C24 | 121.113 | 4 |
| C27 | C24 | 120.007 | 4 |
| C12 | C25 | 42.518 | 4 |
| C12 | C25 | 42.445 | 4 |
| C12 | C25 | 42.027 | 4 |
| C12 | C25 | 40.218 | 4 |
| C12 | C25 | 40.104 | 4 |
| C12 | C25 | 40.048 | 4 |
| C12 | C25 | 39.945 | 4 |
| C12 | C25 | 34.188 | 4 |
| C12 | C25 | 34.137 | 4 |
| C12 | C25 | 27.472 | 4 |
| C12 | C25 | 27.104 | 4 |
| C12 | C25 | 23.717 | 4 |
| C12 | C25 | 23.417 | 4 |
| C20 | C26 | 30.64 | 1 |
| C7 | C27 | 14.871 | 4 |
| C7 | C27 | 14.437 | 4 |
| C7 | C27 | 13.939 | 4 |
| C6 | C28 | 14.871 | 4 |
| C6 | C28 | 14.437 | 4 |
| C6 | C28 | 13.939 | 4 |
| C5 | C29 | 14.871 | 4 |
| C5 | C29 | 14.437 | 4 |
| C5 | C29 | 13.939 | 4 |
| C1 | C30 | 26.448 | 4 |
| C1 | C30 | 25.386 | 4 |
| C1 | C30 | 25.292 | 4 |
| C1 | C30 | 22.403 | 4 |
| C1 | C30 | 22.342 | 4 |
| C2 | C31 | 26.448 | 4 |
| C2 | C31 | 25.386 | 4 |
| C2 | C31 | 25.292 | 4 |
| C2 | C31 | 22.403 | 4 |
| C2 | C31 | 22.342 | 4 |
| H74 | H32 | 2.600 | 4 |
| H74 | H32 | 1.781 | 4 |
| H74 | H32 | 1.264 | 4 |
| H74 | H32 | 1.225 | 4 |
| H74 | H32 | 1.100 | 4 |
| H74 | H32 | 1.373 | 4 |
| H74 | H32 | 1.535 | 4 |
| H75 | H33 | 2.600 | 4 |
| H75 | H33 | 1.781 | 4 |
| H75 | H33 | 1.264 | 4 |
| H75 | H33 | 1.225 | 4 |
| H75 | H33 | 1.100 | 4 |
| H75 | H33 | 1.373 | 4 |
| H75 | H33 | 1.535 | 4 |
| H76 | H34 | 2.600 | 4 |
| H76 | H34 | 1.781 | 4 |
| H76 | H34 | 1.264 | 4 |
| H76 | H34 | 1.225 | 4 |
| H76 | H34 | 1.100 | 4 |
| H76 | H34 | 1.373 | 4 |
| H76 | H34 | 1.535 | 4 |
| H77 | H35 | 2.600 | 4 |
| H77 | H35 | 1.781 | 4 |
| H77 | H35 | 1.264 | 4 |
| H77 | H35 | 1.225 | 4 |
| H77 | H35 | 1.100 | 4 |
| H77 | H35 | 1.373 | 4 |
| H77 | H35 | 1.535 | 4 |
| H60 | H36 | 2.600 | 4 |
| H60 | H36 | 1.781 | 4 |
| H60 | H36 | 1.264 | 4 |
| H60 | H36 | 1.225 | 4 |
| H60 | H36 | 1.100 | 4 |
| H60 | H36 | 1.373 | 4 |
| H60 | H36 | 1.535 | 4 |
| H61 | H37 | 2.600 | 4 |
| H61 | H37 | 1.781 | 4 |
| H61 | H37 | 1.264 | 4 |
| H61 | H37 | 1.225 | 4 |
| H61 | H37 | 1.100 | 4 |
| H61 | H37 | 1.373 | 4 |
| H61 | H37 | 1.535 | 4 |
| H70 | H39 | 2.600 | 4 |
| H70 | H39 | 1.781 | 4 |
| H70 | H39 | 1.264 | 4 |
| H70 | H39 | 1.225 | 4 |
| H70 | H39 | 1.100 | 4 |
| H70 | H39 | 1.373 | 4 |
| H70 | H39 | 1.535 | 4 |
| H71 | H40 | 2.600 | 4 |
| H71 | H40 | 1.781 | 4 |
| H71 | H40 | 1.264 | 4 |
| H71 | H40 | 1.225 | 4 |
| H71 | H40 | 1.100 | 4 |
| H71 | H40 | 1.373 | 4 |
| H71 | H40 | 1.535 | 4 |
| H72 | H41 | 2.600 | 4 |
| H72 | H41 | 1.781 | 4 |
| H72 | H41 | 1.264 | 4 |
| H72 | H41 | 1.225 | 4 |
| H72 | H41 | 1.100 | 4 |
| H72 | H41 | 1.373 | 4 |
| H72 | H41 | 1.535 | 4 |
| H73 | H42 | 2.600 | 4 |
| H73 | H42 | 1.781 | 4 |
| H73 | H42 | 1.264 | 4 |
| H73 | H42 | 1.225 | 4 |
| H73 | H42 | 1.100 | 4 |
| H73 | H42 | 1.373 | 4 |
| H73 | H42 | 1.535 | 4 |
| H68 | H43 | 2.600 | 4 |
| H68 | H43 | 1.781 | 4 |
| H68 | H43 | 1.264 | 4 |
| H68 | H43 | 1.225 | 4 |
| H68 | H43 | 1.100 | 4 |
| H68 | H43 | 1.373 | 4 |
| H68 | H43 | 1.535 | 4 |
| H69 | H44 | 2.600 | 4 |
| H69 | H44 | 1.781 | 4 |
| H69 | H44 | 1.264 | 4 |
| H69 | H44 | 1.225 | 4 |
| H69 | H44 | 1.100 | 4 |
| H69 | H44 | 1.373 | 4 |
| H69 | H44 | 1.535 | 4 |
| H53 | H45 | 2.600 | 4 |
| H53 | H45 | 1.781 | 4 |
| H53 | H45 | 1.264 | 4 |
| H53 | H45 | 1.225 | 4 |
| H53 | H45 | 1.100 | 4 |
| H53 | H45 | 1.373 | 4 |
| H53 | H45 | 1.535 | 4 |
| H54 | H46 | 2.600 | 4 |
| H54 | H46 | 1.781 | 4 |
| H54 | H46 | 1.264 | 4 |
| H54 | H46 | 1.225 | 4 |
| H54 | H46 | 1.100 | 4 |
| H54 | H46 | 1.373 | 4 |
| H54 | H46 | 1.535 | 4 |
| H55 | H47 | 2.600 | 4 |
| H55 | H47 | 1.781 | 4 |
| H55 | H47 | 1.264 | 4 |
| H55 | H47 | 1.225 | 4 |
| H55 | H47 | 1.100 | 4 |
| H55 | H47 | 1.373 | 4 |
| H55 | H47 | 1.535 | 4 |
| H58 | H48 | 2.600 | 4 |
| H58 | H48 | 1.781 | 4 |
| H58 | H48 | 1.264 | 4 |
| H58 | H48 | 1.225 | 4 |
| H58 | H48 | 1.100 | 4 |
| H58 | H48 | 1.373 | 4 |
| H58 | H48 | 1.535 | 4 |
| H59 | H49 | 2.600 | 4 |
| H59 | H49 | 1.781 | 4 |
| H59 | H49 | 1.264 | 4 |
| H59 | H49 | 1.225 | 4 |
| H59 | H49 | 1.100 | 4 |
| H59 | H49 | 1.373 | 4 |
| H59 | H49 | 1.535 | 4 |
| H66 | H50 | 2.600 | 4 |
| H66 | H50 | 1.781 | 4 |
| H66 | H50 | 1.264 | 4 |
| H66 | H50 | 1.225 | 4 |
| H66 | H50 | 1.100 | 4 |
| H66 | H50 | 1.373 | 4 |
| H66 | H50 | 1.535 | 4 |
| H67 | H51 | 2.600 | 4 |
| H67 | H51 | 1.781 | 4 |
| H67 | H51 | 1.264 | 4 |
| H67 | H51 | 1.225 | 4 |
| H67 | H51 | 1.100 | 4 |
| H67 | H51 | 1.373 | 4 |
| H67 | H51 | 1.535 | 4 |
| H42 | H53 | 0.850 | 4 |
| H41 | H54 | 0.850 | 4 |
| H43 | H55 | 0.850 | 4 |
| H64 | H56 | 2.600 | 4 |
| H64 | H56 | 1.781 | 4 |
| H64 | H56 | 1.264 | 4 |
| H64 | H56 | 1.225 | 4 |
| H64 | H56 | 1.100 | 4 |
| H64 | H56 | 1.373 | 4 |
| H64 | H56 | 1.535 | 4 |
| H65 | H57 | 2.600 | 4 |
| H65 | H57 | 1.781 | 4 |
| H65 | H57 | 1.264 | 4 |
| H65 | H57 | 1.225 | 4 |
| H65 | H57 | 1.100 | 4 |
| H65 | H57 | 1.373 | 4 |
| H65 | H57 | 1.535 | 4 |
| H56 | H58 | 2.600 | 4 |
| H56 | H58 | 1.781 | 4 |
| H56 | H58 | 1.264 | 4 |
| H56 | H58 | 1.225 | 4 |
| H56 | H58 | 1.100 | 4 |
| H56 | H58 | 1.373 | 4 |
| H56 | H58 | 1.535 | 4 |
| H57 | H59 | 2.600 | 4 |
| H57 | H59 | 1.781 | 4 |
| H57 | H59 | 1.264 | 4 |
| H57 | H59 | 1.225 | 4 |
| H57 | H59 | 1.100 | 4 |
| H57 | H59 | 1.373 | 4 |
| H57 | H59 | 1.535 | 4 |
| H38 | H60 | 0.850 | 4 |
| H40 | H61 | 0.850 | 4 |
| H39 | H62 | 0.850 | 4 |
| H62 | H63 | 2.600 | 4 |
| H62 | H63 | 1.781 | 4 |
| H62 | H63 | 1.264 | 4 |
| H62 | H63 | 1.225 | 4 |
| H62 | H63 | 1.100 | 4 |
| H62 | H63 | 1.373 | 4 |
| H62 | H63 | 1.535 | 4 |
| H63 | H64 | 2.600 | 4 |
| H63 | H64 | 1.781 | 4 |
| H63 | H64 | 1.264 | 4 |
| H63 | H64 | 1.225 | 4 |
| H63 | H64 | 1.100 | 4 |
| H63 | H64 | 1.373 | 4 |
| H63 | H64 | 1.535 | 4 |
| H51 | H66 | 2.157 | 4 |
| H51 | H66 | 2.109 | 4 |
| H52 | H67 | 2.157 | 4 |
| H52 | H67 | 2.109 | 4 |
| H50 | H68 | 2.157 | 4 |
| H50 | H68 | 2.109 | 4 |
| H48 | H69 | 2.157 | 4 |
| H48 | H69 | 2.109 | 4 |
| H49 | H70 | 2.157 | 4 |
| H49 | H70 | 2.109 | 4 |
| H47 | H71 | 2.157 | 4 |
| H47 | H71 | 2.109 | 4 |
| H44 | H72 | 2.157 | 4 |
| H44 | H72 | 2.109 | 4 |
| H45 | H73 | 2.157 | 4 |
| H45 | H73 | 2.109 | 4 |
| H46 | H74 | 2.157 | 4 |
| H46 | H74 | 2.109 | 4 |
| H32 | H75 | 0.850 | 4 |
| H33 | H76 | 0.850 | 4 |
| H34 | H77 | 0.850 | 4 |
| H37 | H78 | 0.850 | 4 |
| H35 | H79 | 0.850 | 4 |
| H36 | H80 | 0.850 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
Download time domain data: bmse000600_1.zip
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
Download time domain data: bmse000600_2.zip
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
Download time domain data: bmse000600_3.zip
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
Download time domain data: bmse000600_4.zip
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
Download time domain data: bmse000600_5.zip
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
Download time domain data: bmse000600_6.zip
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
Download time domain data: bmse000600_7.zip
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
Download time domain data: bmse000600_8.zip