Alpha-pinene-oxide (C10H16O)
BMRB entry bmse000491
Entry DOI: doi:10.13018/BMSE000491
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000491.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000491.molAll files for
bmse000491Time Domain Data:
bmse000491.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 |
|---|---|---|---|
| C7 | C2 | 45.081 | 1 |
| C10 | C3 | 60.351 | 1 |
| C9 | C4 | 40.545 | 1 |
| C6 | C5 | 39.746 | 1 |
| C8 | C6 | 56.933 | 1 |
| C4 | C7 | 25.879 | 1 |
| C5 | C8 | 27.643 | 1 |
| C3 | C9 | 22.426 | 1 |
| C1 | C10 | 26.723 | 2 |
| C2 | C11 | 20.189 | 2 |
| H26 | H12 | 1.962 | 4 |
| H25 | H13 | 1.724 | 1 |
| H27 | H14 | 3.073 | 1 |
| H21 | H15 | 1.962 | 4 |
| H22 | H16 | 1.616 | 4 |
| H23 | H17 | 1.962 | 4 |
| H24 | H18 | 1.616 | 4 |
| H18 | H19 | 1.346 | 1 |
| H20 | H20 | 1.346 | 1 |
| H19 | H21 | 1.346 | 1 |
| H14 | H22 | 1.294 | 4 |
| H12 | H23 | 0.941 | 4 |
| H13 | H24 | 1.294 | 4 |
| H15 | H25 | 0.941 | 4 |
| H17 | H26 | 1.294 | 4 |
| H16 | H27 | 0.941 | 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
