(+)-Limonene Oxide (C10H16O)
BMRB entry bmse000963
Entry DOI: doi:10.13018/BMSE000963
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000963.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000963.molAll files for
bmse000963Time Domain Data:
bmse000963.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C10 | C2 | 57.553 | 1 |
| C10 | C2 | 57.385 | 1 |
| C9 | C3 | 60.558 | 1 |
| C9 | C3 | 59.293 | 1 |
| C5 | C4 | 30.720 | 4 |
| C5 | C4 | 30.691 | 4 |
| C5 | C4 | 29.840 | 4 |
| C5 | C4 | 28.595 | 4 |
| C6 | C5 | 25.893 | 1 |
| C6 | C5 | 24.305 | 1 |
| C8 | C6 | 40.72 | 1 |
| C8 | C6 | 36.175 | 1 |
| C4 | C7 | 30.720 | 4 |
| C4 | C7 | 30.691 | 4 |
| C4 | C7 | 29.840 | 4 |
| C4 | C7 | 28.595 | 4 |
| C3 | C8 | 23.115 | 1 |
| C7 | C9 | 149.249 | 1 |
| C7 | C9 | 149.039 | 1 |
| C2 | C10 | 21.109 | 1 |
| C2 | C10 | 20.235 | 1 |
| C1 | C11 | 109.086 | 1 |
| C1 | C11 | 109.031 | 1 |
| H27 | H12 | 3.060 | 1 |
| H27 | H12 | 3.000 | 1 |
| H22 | H13 | 1.865 | 4 |
| H22 | H13 | 2.092 | 4 |
| H22 | H13 | 2.054 | 4 |
| H22 | H13 | 2.026 | 4 |
| H22 | H13 | 1.733 | 4 |
| H22 | H13 | 1.708 | 4 |
| H22 | H13 | 1.684 | 4 |
| H22 | H13 | 1.658 | 4 |
| H22 | H13 | 2.158 | 4 |
| H22 | H13 | 2.128 | 4 |
| H23 | H14 | 1.865 | 4 |
| H23 | H14 | 2.092 | 4 |
| H23 | H14 | 2.054 | 4 |
| H23 | H14 | 2.026 | 4 |
| H23 | H14 | 1.733 | 4 |
| H23 | H14 | 1.708 | 4 |
| H23 | H14 | 1.684 | 4 |
| H23 | H14 | 1.658 | 4 |
| H23 | H14 | 2.158 | 4 |
| H23 | H14 | 2.128 | 4 |
| H24 | H15 | 1.536 | 4 |
| H24 | H15 | 1.378 | 4 |
| H24 | H15 | 1.216 | 4 |
| H25 | H16 | 1.536 | 4 |
| H25 | H16 | 1.378 | 4 |
| H25 | H16 | 1.216 | 4 |
| H26 | H17 | 1.865 | 4 |
| H26 | H17 | 2.092 | 4 |
| H26 | H17 | 2.054 | 4 |
| H26 | H17 | 2.026 | 4 |
| H26 | H17 | 1.733 | 4 |
| H26 | H17 | 1.708 | 4 |
| H26 | H17 | 1.684 | 4 |
| H26 | H17 | 1.658 | 4 |
| H26 | H17 | 2.158 | 4 |
| H26 | H17 | 2.128 | 4 |
| H20 | H18 | 1.865 | 4 |
| H20 | H18 | 2.092 | 4 |
| H20 | H18 | 2.054 | 4 |
| H20 | H18 | 2.026 | 4 |
| H20 | H18 | 1.733 | 4 |
| H20 | H18 | 1.708 | 4 |
| H20 | H18 | 1.684 | 4 |
| H20 | H18 | 1.658 | 4 |
| H20 | H18 | 2.158 | 4 |
| H20 | H18 | 2.128 | 4 |
| H21 | H19 | 1.865 | 4 |
| H21 | H19 | 2.092 | 4 |
| H21 | H19 | 2.054 | 4 |
| H21 | H19 | 2.026 | 4 |
| H21 | H19 | 1.733 | 4 |
| H21 | H19 | 1.708 | 4 |
| H21 | H19 | 1.684 | 4 |
| H21 | H19 | 1.658 | 4 |
| H21 | H19 | 2.158 | 4 |
| H21 | H19 | 2.128 | 4 |
| H18 | H20 | 1.317 | 1 |
| H19 | H21 | 1.317 | 1 |
| H17 | H22 | 1.317 | 1 |
| H14 | H23 | 1.697 | 1 |
| H14 | H23 | 1.674 | 1 |
| H16 | H24 | 1.697 | 1 |
| H16 | H24 | 1.674 | 1 |
| H15 | H25 | 1.697 | 1 |
| H15 | H25 | 1.674 | 1 |
| H12 | H26 | 4.669 | 1 |
| H13 | H27 | 4.669 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM 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/bmse000963/nmr/set01/spectra/HH_TOCSY/01.png)
3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM 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/bmse000963/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM 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/bmse000963/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000963/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HMQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000963/nmr/set01/spectra/1H_13C_HMQC/00.png)
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000963/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)