5-alpha-cholestan-3-beta-ol (C27H48O)
BMRB entry bmse000541
Entry DOI: doi:10.13018/BMSE000541
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000541.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000541.molAll files for
bmse000541Time Domain Data:
bmse000541.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 | 42.802 | 4 |
| C27 | C2 | 40.249 | 4 |
| C27 | C2 | 39.727 | 4 |
| C27 | C2 | 38.421 | 4 |
| C27 | C2 | 37.216 | 4 |
| C27 | C2 | 36.385 | 4 |
| C27 | C2 | 36.007 | 4 |
| C27 | C2 | 32.299 | 4 |
| C27 | C2 | 31.727 | 4 |
| C27 | C2 | 28.951 | 4 |
| C27 | C2 | 28.462 | 4 |
| C27 | C2 | 24.432 | 4 |
| C27 | C2 | 24.049 | 4 |
| C27 | C2 | 21.470 | 4 |
| C24 | C3 | 56.707 | 4 |
| C24 | C3 | 56.494 | 4 |
| C22 | C4 | 35.687 | 4 |
| C25 | C5 | 54.568 | 4 |
| C25 | C5 | 45.063 | 4 |
| C26 | C6 | 42.802 | 4 |
| C26 | C6 | 40.249 | 4 |
| C26 | C6 | 39.727 | 4 |
| C26 | C6 | 38.421 | 4 |
| C26 | C6 | 37.216 | 4 |
| C26 | C6 | 36.385 | 4 |
| C26 | C6 | 36.007 | 4 |
| C26 | C6 | 32.299 | 4 |
| C26 | C6 | 31.727 | 4 |
| C26 | C6 | 28.951 | 4 |
| C26 | C6 | 28.462 | 4 |
| C26 | C6 | 24.432 | 4 |
| C26 | C6 | 24.049 | 4 |
| C26 | C6 | 21.470 | 4 |
| C23 | C7 | 56.707 | 4 |
| C23 | C7 | 56.494 | 4 |
| C16 | C8 | 42.802 | 4 |
| C16 | C8 | 40.249 | 4 |
| C16 | C8 | 39.727 | 4 |
| C16 | C8 | 38.421 | 4 |
| C16 | C8 | 37.216 | 4 |
| C16 | C8 | 36.385 | 4 |
| C16 | C8 | 36.007 | 4 |
| C16 | C8 | 32.299 | 4 |
| C16 | C8 | 31.727 | 4 |
| C16 | C8 | 28.951 | 4 |
| C16 | C8 | 28.462 | 4 |
| C16 | C8 | 24.432 | 4 |
| C16 | C8 | 24.049 | 4 |
| C16 | C8 | 21.470 | 4 |
| C20 | C9 | 54.568 | 4 |
| C20 | C9 | 45.063 | 4 |
| C14 | C10 | 42.802 | 4 |
| C14 | C10 | 40.249 | 4 |
| C14 | C10 | 39.727 | 4 |
| C14 | C10 | 38.421 | 4 |
| C14 | C10 | 37.216 | 4 |
| C14 | C10 | 36.385 | 4 |
| C14 | C10 | 36.007 | 4 |
| C14 | C10 | 32.299 | 4 |
| C14 | C10 | 31.727 | 4 |
| C14 | C10 | 28.951 | 4 |
| C14 | C10 | 28.462 | 4 |
| C14 | C10 | 24.432 | 4 |
| C14 | C10 | 24.049 | 4 |
| C14 | C10 | 21.470 | 4 |
| C12 | C11 | 42.802 | 4 |
| C12 | C11 | 40.249 | 4 |
| C12 | C11 | 39.727 | 4 |
| C12 | C11 | 38.421 | 4 |
| C12 | C11 | 37.216 | 4 |
| C12 | C11 | 36.385 | 4 |
| C12 | C11 | 36.007 | 4 |
| C12 | C11 | 32.299 | 4 |
| C12 | C11 | 31.727 | 4 |
| C12 | C11 | 28.951 | 4 |
| C12 | C11 | 28.462 | 4 |
| C12 | C11 | 24.432 | 4 |
| C12 | C11 | 24.049 | 4 |
| C12 | C11 | 21.470 | 4 |
| C10 | C12 | 42.802 | 4 |
| C10 | C12 | 40.249 | 4 |
| C10 | C12 | 39.727 | 4 |
| C10 | C12 | 38.421 | 4 |
| C10 | C12 | 37.216 | 4 |
| C10 | C12 | 36.385 | 4 |
| C10 | C12 | 36.007 | 4 |
| C10 | C12 | 32.299 | 4 |
| C10 | C12 | 31.727 | 4 |
| C10 | C12 | 28.951 | 4 |
| C10 | C12 | 28.462 | 4 |
| C10 | C12 | 24.432 | 4 |
| C10 | C12 | 24.049 | 4 |
| C10 | C12 | 21.470 | 4 |
| C11 | C13 | 42.802 | 4 |
| C11 | C13 | 40.249 | 4 |
| C11 | C13 | 39.727 | 4 |
| C11 | C13 | 38.421 | 4 |
| C11 | C13 | 37.216 | 4 |
| C11 | C13 | 36.385 | 4 |
| C11 | C13 | 36.007 | 4 |
| C11 | C13 | 32.299 | 4 |
| C11 | C13 | 31.727 | 4 |
| C11 | C13 | 28.951 | 4 |
| C11 | C13 | 28.462 | 4 |
| C11 | C13 | 24.432 | 4 |
| C11 | C13 | 24.049 | 4 |
| C11 | C13 | 21.470 | 4 |
| C9 | C14 | 42.802 | 4 |
| C9 | C14 | 40.249 | 4 |
| C9 | C14 | 39.727 | 4 |
| C9 | C14 | 38.421 | 4 |
| C9 | C14 | 37.216 | 4 |
| C9 | C14 | 36.385 | 4 |
| C9 | C14 | 36.007 | 4 |
| C9 | C14 | 32.299 | 4 |
| C9 | C14 | 31.727 | 4 |
| C9 | C14 | 28.951 | 4 |
| C9 | C14 | 28.462 | 4 |
| C9 | C14 | 24.432 | 4 |
| C9 | C14 | 24.049 | 4 |
| C9 | C14 | 21.470 | 4 |
| C15 | C15 | 42.802 | 4 |
| C15 | C15 | 40.249 | 4 |
| C15 | C15 | 39.727 | 4 |
| C15 | C15 | 38.421 | 4 |
| C15 | C15 | 37.216 | 4 |
| C15 | C15 | 36.385 | 4 |
| C15 | C15 | 36.007 | 4 |
| C15 | C15 | 32.299 | 4 |
| C15 | C15 | 31.727 | 4 |
| C15 | C15 | 28.951 | 4 |
| C15 | C15 | 28.462 | 4 |
| C15 | C15 | 24.432 | 4 |
| C15 | C15 | 24.049 | 4 |
| C15 | C15 | 21.470 | 4 |
| C5 | C16 | 12.282 | 1 |
| C19 | C17 | 35.687 | 4 |
| C17 | C18 | 42.802 | 4 |
| C17 | C18 | 40.249 | 4 |
| C17 | C18 | 39.727 | 4 |
| C17 | C18 | 38.421 | 4 |
| C17 | C18 | 37.216 | 4 |
| C17 | C18 | 36.385 | 4 |
| C17 | C18 | 36.007 | 4 |
| C17 | C18 | 32.299 | 4 |
| C17 | C18 | 31.727 | 4 |
| C17 | C18 | 28.951 | 4 |
| C17 | C18 | 28.462 | 4 |
| C17 | C18 | 24.432 | 4 |
| C17 | C18 | 24.049 | 4 |
| C17 | C18 | 21.470 | 4 |
| C4 | C19 | 12.536 | |
| C13 | C20 | 42.802 | 4 |
| C13 | C20 | 40.249 | 4 |
| C13 | C20 | 39.727 | 4 |
| C13 | C20 | 38.421 | 4 |
| C13 | C20 | 37.216 | 4 |
| C13 | C20 | 36.385 | 4 |
| C13 | C20 | 36.007 | 4 |
| C13 | C20 | 32.299 | 4 |
| C13 | C20 | 31.727 | 4 |
| C13 | C20 | 28.951 | 4 |
| C13 | C20 | 28.462 | 4 |
| C13 | C20 | 24.432 | 4 |
| C13 | C20 | 24.049 | 4 |
| C13 | C20 | 21.470 | 4 |
| C21 | C21 | 71.585 | 1 |
| C8 | C22 | 42.802 | 4 |
| C8 | C22 | 40.249 | 4 |
| C8 | C22 | 39.727 | 4 |
| C8 | C22 | 38.421 | 4 |
| C8 | C22 | 37.216 | 4 |
| C8 | C22 | 36.385 | 4 |
| C8 | C22 | 36.007 | 4 |
| C8 | C22 | 32.299 | 4 |
| C8 | C22 | 31.727 | 4 |
| C8 | C22 | 28.951 | 4 |
| C8 | C22 | 28.462 | 4 |
| C8 | C22 | 24.432 | 4 |
| C8 | C22 | 24.049 | 4 |
| C8 | C22 | 21.470 | 4 |
| C3 | C23 | 18.88 | 1 |
| C6 | C24 | 42.802 | 4 |
| C6 | C24 | 40.249 | 4 |
| C6 | C24 | 39.727 | 4 |
| C6 | C24 | 38.421 | 4 |
| C6 | C24 | 37.216 | 4 |
| C6 | C24 | 36.385 | 4 |
| C6 | C24 | 36.007 | 4 |
| C6 | C24 | 32.299 | 4 |
| C6 | C24 | 31.727 | 4 |
| C6 | C24 | 28.951 | 4 |
| C6 | C24 | 28.462 | 4 |
| C6 | C24 | 24.432 | 4 |
| C6 | C24 | 24.049 | 4 |
| C6 | C24 | 21.470 | 4 |
| C7 | C25 | 42.802 | 4 |
| C7 | C25 | 40.249 | 4 |
| C7 | C25 | 39.727 | 4 |
| C7 | C25 | 38.421 | 4 |
| C7 | C25 | 37.216 | 4 |
| C7 | C25 | 36.385 | 4 |
| C7 | C25 | 36.007 | 4 |
| C7 | C25 | 32.299 | 4 |
| C7 | C25 | 31.727 | 4 |
| C7 | C25 | 28.951 | 4 |
| C7 | C25 | 28.462 | 4 |
| C7 | C25 | 24.432 | 4 |
| C7 | C25 | 24.049 | 4 |
| C7 | C25 | 21.470 | 4 |
| C18 | C26 | 28.219 | 1 |
| C1 | C27 | 23.034 | 2 |
| C1 | C27 | 22.780 | 2 |
| C2 | C28 | 23.034 | 2 |
| C2 | C28 | 22.780 | 2 |
| H74 | H29 | 1.962 | 4 |
| H74 | H29 | 1.795 | 4 |
| H74 | H29 | 1.676 | 4 |
| H74 | H29 | 1.512 | 4 |
| H74 | H29 | 1.295 | 4 |
| H74 | H29 | 1.048 | 4 |
| H72 | H30 | 1.962 | 4 |
| H72 | H30 | 1.795 | 4 |
| H72 | H30 | 1.676 | 4 |
| H72 | H30 | 1.512 | 4 |
| H72 | H30 | 1.295 | 4 |
| H72 | H30 | 1.048 | 4 |
| H75 | H31 | 1.962 | 4 |
| H75 | H31 | 1.795 | 4 |
| H75 | H31 | 1.676 | 4 |
| H75 | H31 | 1.512 | 4 |
| H75 | H31 | 1.295 | 4 |
| H75 | H31 | 1.048 | 4 |
| H73 | H32 | 1.962 | 4 |
| H73 | H32 | 1.795 | 4 |
| H73 | H32 | 1.676 | 4 |
| H73 | H32 | 1.512 | 4 |
| H73 | H32 | 1.295 | 4 |
| H73 | H32 | 1.048 | 4 |
| H64 | H33 | 1.962 | 4 |
| H64 | H33 | 1.795 | 4 |
| H64 | H33 | 1.676 | 4 |
| H64 | H33 | 1.512 | 4 |
| H64 | H33 | 1.295 | 4 |
| H64 | H33 | 1.048 | 4 |
| H65 | H34 | 1.962 | 4 |
| H65 | H34 | 1.795 | 4 |
| H65 | H34 | 1.676 | 4 |
| H65 | H34 | 1.512 | 4 |
| H65 | H34 | 1.295 | 4 |
| H65 | H34 | 1.048 | 4 |
| H70 | H35 | 1.962 | 4 |
| H70 | H35 | 1.795 | 4 |
| H70 | H35 | 1.676 | 4 |
| H70 | H35 | 1.512 | 4 |
| H70 | H35 | 1.295 | 4 |
| H70 | H35 | 1.048 | 4 |
| H60 | H36 | 1.962 | 4 |
| H60 | H36 | 1.795 | 4 |
| H60 | H36 | 1.676 | 4 |
| H60 | H36 | 1.512 | 4 |
| H60 | H36 | 1.295 | 4 |
| H60 | H36 | 1.048 | 4 |
| H61 | H37 | 1.962 | 4 |
| H61 | H37 | 1.795 | 4 |
| H61 | H37 | 1.676 | 4 |
| H61 | H37 | 1.512 | 4 |
| H61 | H37 | 1.295 | 4 |
| H61 | H37 | 1.048 | 4 |
| H56 | H38 | 1.962 | 4 |
| H56 | H38 | 1.795 | 4 |
| H56 | H38 | 1.676 | 4 |
| H56 | H38 | 1.512 | 4 |
| H56 | H38 | 1.295 | 4 |
| H56 | H38 | 1.048 | 4 |
| H57 | H39 | 1.962 | 4 |
| H57 | H39 | 1.795 | 4 |
| H57 | H39 | 1.676 | 4 |
| H57 | H39 | 1.512 | 4 |
| H57 | H39 | 1.295 | 4 |
| H57 | H39 | 1.048 | 4 |
| H52 | H40 | 1.962 | 4 |
| H52 | H40 | 1.795 | 4 |
| H52 | H40 | 1.676 | 4 |
| H52 | H40 | 1.512 | 4 |
| H52 | H40 | 1.295 | 4 |
| H52 | H40 | 1.048 | 4 |
| H53 | H41 | 1.962 | 4 |
| H53 | H41 | 1.795 | 4 |
| H53 | H41 | 1.676 | 4 |
| H53 | H41 | 1.512 | 4 |
| H53 | H41 | 1.295 | 4 |
| H53 | H41 | 1.048 | 4 |
| H54 | H42 | 1.962 | 4 |
| H54 | H42 | 1.795 | 4 |
| H54 | H42 | 1.676 | 4 |
| H54 | H42 | 1.512 | 4 |
| H54 | H42 | 1.295 | 4 |
| H54 | H42 | 1.048 | 4 |
| H55 | H43 | 1.962 | 4 |
| H55 | H43 | 1.795 | 4 |
| H55 | H43 | 1.676 | 4 |
| H55 | H43 | 1.512 | 4 |
| H55 | H43 | 1.295 | 4 |
| H55 | H43 | 1.048 | 4 |
| H50 | H44 | 1.962 | 4 |
| H50 | H44 | 1.795 | 4 |
| H50 | H44 | 1.676 | 4 |
| H50 | H44 | 1.512 | 4 |
| H50 | H44 | 1.295 | 4 |
| H50 | H44 | 1.048 | 4 |
| H51 | H45 | 1.962 | 4 |
| H51 | H45 | 1.795 | 4 |
| H51 | H45 | 1.676 | 4 |
| H51 | H45 | 1.512 | 4 |
| H51 | H45 | 1.295 | 4 |
| H51 | H45 | 1.048 | 4 |
| H62 | H46 | 1.962 | 4 |
| H62 | H46 | 1.795 | 4 |
| H62 | H46 | 1.676 | 4 |
| H62 | H46 | 1.512 | 4 |
| H62 | H46 | 1.295 | 4 |
| H62 | H46 | 1.048 | 4 |
| H63 | H47 | 1.962 | 4 |
| H63 | H47 | 1.795 | 4 |
| H63 | H47 | 1.676 | 4 |
| H63 | H47 | 1.512 | 4 |
| H63 | H47 | 1.295 | 4 |
| H63 | H47 | 1.048 | 4 |
| H41 | H48 | 0.646 | 1 |
| H43 | H49 | 0.646 | 1 |
| H42 | H50 | 0.646 | 1 |
| H69 | H51 | 1.962 | 4 |
| H69 | H51 | 1.795 | 4 |
| H69 | H51 | 1.676 | 4 |
| H69 | H51 | 1.512 | 4 |
| H69 | H51 | 1.295 | 4 |
| H69 | H51 | 1.048 | 4 |
| H66 | H52 | 1.962 | 4 |
| H66 | H52 | 1.795 | 4 |
| H66 | H52 | 1.676 | 4 |
| H66 | H52 | 1.512 | 4 |
| H66 | H52 | 1.295 | 4 |
| H66 | H52 | 1.048 | 4 |
| H67 | H53 | 1.962 | 4 |
| H67 | H53 | 1.795 | 4 |
| H67 | H53 | 1.676 | 4 |
| H67 | H53 | 1.512 | 4 |
| H67 | H53 | 1.295 | 4 |
| H67 | H53 | 1.048 | 4 |
| H38 | H54 | 0.8 | 1 |
| H39 | H55 | 0.8 | 1 |
| H40 | H56 | 0.8 | 1 |
| H58 | H57 | 1.962 | 4 |
| H58 | H57 | 1.795 | 4 |
| H58 | H57 | 1.676 | 4 |
| H58 | H57 | 1.512 | 4 |
| H58 | H57 | 1.295 | 4 |
| H58 | H57 | 1.048 | 4 |
| H59 | H58 | 1.962 | 4 |
| H59 | H58 | 1.795 | 4 |
| H59 | H58 | 1.676 | 4 |
| H59 | H58 | 1.512 | 4 |
| H59 | H58 | 1.295 | 4 |
| H59 | H58 | 1.048 | 4 |
| H71 | H59 | 3.585 | 1 |
| H48 | H60 | 0.897 | 1 |
| H49 | H61 | 0.897 | 1 |
| H37 | H62 | 0.897 | 1 |
| H36 | H63 | 1.962 | 4 |
| H36 | H63 | 1.795 | 4 |
| H36 | H63 | 1.676 | 4 |
| H36 | H63 | 1.512 | 4 |
| H36 | H63 | 1.295 | 4 |
| H36 | H63 | 1.048 | 4 |
| H35 | H64 | 1.962 | 4 |
| H35 | H64 | 1.795 | 4 |
| H35 | H64 | 1.676 | 4 |
| H35 | H64 | 1.512 | 4 |
| H35 | H64 | 1.295 | 4 |
| H35 | H64 | 1.048 | 4 |
| H44 | H65 | 1.962 | 4 |
| H44 | H65 | 1.795 | 4 |
| H44 | H65 | 1.676 | 4 |
| H44 | H65 | 1.512 | 4 |
| H44 | H65 | 1.295 | 4 |
| H44 | H65 | 1.048 | 4 |
| H45 | H66 | 1.962 | 4 |
| H45 | H66 | 1.795 | 4 |
| H45 | H66 | 1.676 | 4 |
| H45 | H66 | 1.512 | 4 |
| H45 | H66 | 1.295 | 4 |
| H45 | H66 | 1.048 | 4 |
| H76 | H67 | 1.962 | 4 |
| H76 | H67 | 1.795 | 4 |
| H76 | H67 | 1.676 | 4 |
| H76 | H67 | 1.512 | 4 |
| H76 | H67 | 1.295 | 4 |
| H76 | H67 | 1.048 | 4 |
| H46 | H68 | 1.962 | 4 |
| H46 | H68 | 1.795 | 4 |
| H46 | H68 | 1.676 | 4 |
| H46 | H68 | 1.512 | 4 |
| H46 | H68 | 1.295 | 4 |
| H46 | H68 | 1.048 | 4 |
| H47 | H69 | 1.962 | 4 |
| H47 | H69 | 1.795 | 4 |
| H47 | H69 | 1.676 | 4 |
| H47 | H69 | 1.512 | 4 |
| H47 | H69 | 1.295 | 4 |
| H47 | H69 | 1.048 | 4 |
| H68 | H70 | 1.962 | 4 |
| H68 | H70 | 1.795 | 4 |
| H68 | H70 | 1.676 | 4 |
| H68 | H70 | 1.512 | 4 |
| H68 | H70 | 1.295 | 4 |
| H68 | H70 | 1.048 | 4 |
| H31 | H71 | 0.861 | 2 |
| H29 | H72 | 0.861 | 2 |
| H30 | H73 | 0.861 | 2 |
| H32 | H74 | 0.861 | 2 |
| H34 | H75 | 0.861 | 2 |
| H33 | H76 | 0.861 | 2 |
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: bmse000541_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: bmse000541_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: bmse000541_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: bmse000541_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: bmse000541_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: bmse000541_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: bmse000541_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: bmse000541_8.zip