Squalene (C30H50)
BMRB entry bmse000484
Entry DOI: doi:10.13018/BMSE000484
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000484.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000484.molAll files for
bmse000484Time Domain Data:
bmse000484.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 |
|---|---|---|---|
| C21 | C1 | 39.801 | 4 |
| C22 | C2 | 39.801 | 4 |
| C9 | C3 | 28.272 | 4 |
| C10 | C4 | 26.763 | 4 |
| C13 | C5 | 26.657 | 4 |
| C14 | C6 | 28.272 | 4 |
| C27 | C7 | 135.085 | 4 |
| C28 | C8 | 134.880 | 4 |
| C17 | C9 | 124.404 | 4 |
| C18 | C10 | 124.285 | 4 |
| C29 | C11 | 131.227 | 4 |
| C30 | C12 | 135.085 | 4 |
| C19 | C13 | 39.801 | 4 |
| C20 | C14 | 39.801 | 4 |
| C23 | C15 | 124.404 | 4 |
| C24 | C16 | 124.285 | 4 |
| C11 | C17 | 26.763 | 4 |
| C12 | C18 | 26.657 | 4 |
| C5 | C19 | 17.672 | 4 |
| C6 | C20 | 16.028 | 4 |
| C7 | C21 | 15.986 | 4 |
| C8 | C22 | 17.672 | 4 |
| C15 | C23 | 124.404 | 4 |
| C16 | C24 | 124.285 | 4 |
| C25 | C25 | 134.880 | 4 |
| C26 | C26 | 131.227 | 4 |
| C1 | C27 | 16.028 | 4 |
| C2 | C28 | 15.986 | 4 |
| C3 | C29 | 17.672 | 4 |
| C4 | C30 | 16.028 | 4 |
| H75 | H31 | 2.023 | 4 |
| H76 | H32 | 2.023 | 4 |
| H77 | H33 | 2.023 | 4 |
| H78 | H34 | 2.023 | 4 |
| H55 | H35 | 2.023 | 4 |
| H56 | H36 | 2.023 | 4 |
| H57 | H37 | 2.023 | 4 |
| H58 | H38 | 2.023 | 4 |
| H63 | H39 | 2.023 | 4 |
| H64 | H40 | 2.023 | 4 |
| H65 | H41 | 2.023 | 4 |
| H66 | H42 | 2.023 | 4 |
| H69 | H43 | 5.119 | 4 |
| H70 | H44 | 5.119 | 4 |
| H71 | H45 | 2.023 | 4 |
| H72 | H46 | 2.023 | 4 |
| H73 | H47 | 2.023 | 4 |
| H74 | H48 | 2.023 | 4 |
| H79 | H49 | 5.119 | 4 |
| H80 | H50 | 5.119 | 4 |
| H59 | H51 | 2.023 | 4 |
| H60 | H52 | 2.023 | 4 |
| H61 | H53 | 2.023 | 4 |
| H62 | H54 | 2.023 | 4 |
| H44 | H55 | 1.680 | 4 |
| H43 | H56 | 1.601 | 4 |
| H45 | H57 | 1.680 | 4 |
| H47 | H58 | 1.601 | 4 |
| H48 | H59 | 1.680 | 4 |
| H46 | H60 | 1.601 | 4 |
| H49 | H61 | 1.680 | 4 |
| H51 | H62 | 1.601 | 4 |
| H50 | H63 | 1.680 | 4 |
| H54 | H64 | 1.601 | 4 |
| H52 | H65 | 1.680 | 4 |
| H53 | H66 | 1.601 | 4 |
| H67 | H67 | 5.119 | 4 |
| H68 | H68 | 5.119 | 4 |
| H33 | H69 | 1.680 | 4 |
| H32 | H70 | 1.601 | 4 |
| H31 | H71 | 1.680 | 4 |
| H34 | H72 | 1.601 | 4 |
| H35 | H73 | 1.680 | 4 |
| H36 | H74 | 1.601 | 4 |
| H38 | H75 | 1.680 | 4 |
| H37 | H76 | 1.601 | 4 |
| H39 | H77 | 1.680 | 4 |
| H40 | H78 | 1.601 | 4 |
| H41 | H79 | 1.680 | 4 |
| H42 | H80 | 1.601 | 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/bmse000484/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/bmse000484/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/bmse000484/nmr/set01/spectra/1H_13C_HMBC.png)