Beta-sitosterol (C29H50O)
BMRB entry bmse000477
Entry DOI: doi:10.13018/BMSE000477
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000477.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000477.molAll files for
bmse000477Time Domain Data:
bmse000477.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 | C2 | 39.159 | 4 |
| C26 | C3 | 56.763 | 4 |
| C24 | C4 | 56.047 | 4 |
| C27 | C5 | 50.121 | 4 |
| C25 | C6 | 45.818 | 4 |
| C17 | C7 | 39.770 | 4 |
| C28 | C8 | 39.159 | 4 |
| C13 | C9 | 37.252 | 4 |
| C15 | C10 | 33.933 | 4 |
| C12 | C11 | 29.127 | 4 |
| C11 | C12 | 28.255 | 4 |
| C20 | C13 | 36.150 | 4 |
| C6 | C14 | 31.901 | 4 |
| C22 | C15 | 143.412 | 1 |
| C16 | C16 | 26.051 | 4 |
| C10 | C17 | 124.379 | 1 |
| C5 | C18 | 11.859 | 4 |
| C18 | C19 | 44.944 | 1 |
| C8 | C20 | 24.305 | 4 |
| C14 | C21 | 23.051 | 4 |
| C23 | C22 | 74.453 | 1 |
| C4 | C23 | 19.828 | 4 |
| C9 | C24 | 21.079 | 4 |
| C21 | C25 | 31.901 | 4 |
| C19 | C26 | 31.639 | 4 |
| C7 | C27 | 39.770 | 4 |
| C2 | C28 | 19.033 | 4 |
| C3 | C29 | 18.781 | 4 |
| C1 | C30 | 14.648 | 1 |
| H78 | H31 | 1.998 | 4 |
| H76 | H32 | 1.841 | 4 |
| H79 | H33 | 1.544 | 4 |
| H77 | H34 | 1.157 | 4 |
| H68 | H35 | 1.998 | 4 |
| H69 | H36 | 1.841 | 4 |
| H60 | H37 | 1.544 | 4 |
| H61 | H38 | 1.157 | 4 |
| H64 | H39 | 1.998 | 4 |
| H65 | H40 | 1.841 | 4 |
| H58 | H41 | 1.544 | 4 |
| H59 | H42 | 1.157 | 4 |
| H56 | H43 | 1.998 | 4 |
| H57 | H44 | 1.841 | 4 |
| H73 | H45 | 1.008 | 4 |
| H46 | H46 | 1.008 | 4 |
| H47 | H47 | 0.921 | 4 |
| H48 | H48 | 0.828 | 4 |
| H66 | H49 | 1.544 | 4 |
| H67 | H50 | 1.157 | 4 |
| H55 | H51 | 5.351 | 1 |
| H45 | H52 | 0.679 | 4 |
| H43 | H53 | 1.008 | 4 |
| H44 | H54 | 0.921 | 4 |
| H70 | H55 | 2.257 | 1 |
| H71 | H56 | 2.257 | 1 |
| H51 | H57 | 1.998 | 4 |
| H52 | H58 | 1.841 | 4 |
| H62 | H59 | 1.544 | 4 |
| H63 | H60 | 1.157 | 4 |
| H75 | H61 | 3.523 | 1 |
| H42 | H62 | 0.828 | 4 |
| H41 | H63 | 0.679 | 4 |
| H40 | H64 | 1.008 | 4 |
| H53 | H65 | 1.998 | 4 |
| H54 | H66 | 1.841 | 4 |
| H74 | H67 | 0.921 | 4 |
| H72 | H69 | 0.828 | 4 |
| H49 | H70 | 1.544 | 4 |
| H50 | H71 | 1.157 | 4 |
| H34 | H72 | 0.921 | 4 |
| H35 | H73 | 0.828 | 4 |
| H36 | H74 | 0.679 | 4 |
| H38 | H75 | 1.008 | 4 |
| H39 | H76 | 0.921 | 4 |
| H37 | H77 | 0.828 | 4 |
| H32 | H78 | 0.679 | 4 |
| H31 | H79 | 1.008 | 4 |
| H33 | H80 | 0.921 | 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
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
