(s)-(-)-perillyl Alcohol (C10H16O)
BMRB entry bmse000559
Entry DOI: doi:10.13018/BMSE000559
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000559.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000559.molAll files for
bmse000559Time Domain Data:
bmse000559.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 - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C10 | C2 | 43.757 | 1 |
| C6 | C3 | 30.093 | 4 |
| C5 | C4 | 33.027 | 1 |
| C4 | C5 | 28.733 | 4 |
| C9 | C6 | 139.846 | 1 |
| C3 | C7 | 125.128 | 1 |
| C8 | C8 | 152.444 | 1 |
| C7 | C9 | 69.892 | 1 |
| C2 | C10 | 23.432 | 1 |
| C1 | C11 | 111.296 | 1 |
| H26 | H12 | 2.096 | 4 |
| H22 | H13 | 2.096 | 4 |
| H23 | H14 | 1.836 | 4 |
| H20 | H15 | 2.096 | 4 |
| H21 | H16 | 1.956 | 4 |
| H18 | H17 | 2.096 | 4 |
| H19 | H18 | 1.836 | 4 |
| H17 | H19 | 5.679 | 1 |
| H24 | H20 | 3.981 | 1 |
| H25 | H21 | 3.981 | 1 |
| H14 | H22 | 1.717 | 1 |
| H16 | H23 | 1.717 | 1 |
| H15 | H24 | 1.717 | 1 |
| H12 | H25 | 4.696 | 1 |
| H13 | H26 | 4.696 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000559/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000559/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 - 400MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000559/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 - 400MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000559/nmr/set01/spectra/HH_COSY.png)