Ocimene (C10H16)
BMRB entry bmse000964
Entry DOI: doi:10.13018/BMSE000964
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000964.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000964.molAll files for
bmse000964Time Domain Data:
bmse000964.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 |
|---|---|---|---|
| C6 | C1 | 27.335 | 1 |
| C6 | C1 | 26.465 | 1 |
| C9 | C2 | 133.710 | 4 |
| C9 | C2 | 132.210 | 4 |
| C9 | C2 | 132.099 | 4 |
| C9 | C2 | 131.953 | 4 |
| C7 | C3 | 141.529 | 4 |
| C7 | C3 | 133.611 | 4 |
| C7 | C3 | 131.803 | 4 |
| C7 | C3 | 129.674 | 4 |
| C7 | C3 | 122.496 | 4 |
| C7 | C3 | 122.169 | 4 |
| C8 | C4 | 141.529 | 4 |
| C8 | C4 | 133.611 | 4 |
| C8 | C4 | 131.803 | 4 |
| C8 | C4 | 129.674 | 4 |
| C8 | C4 | 122.496 | 4 |
| C8 | C4 | 122.169 | 4 |
| C10 | C5 | 133.710 | 4 |
| C10 | C5 | 132.210 | 4 |
| C10 | C5 | 132.099 | 4 |
| C10 | C5 | 131.953 | 4 |
| C2 | C6 | 25.719 | 4 |
| C2 | C6 | 19.784 | 4 |
| C2 | C6 | 17.772 | 4 |
| C2 | C6 | 11.671 | 4 |
| C3 | C7 | 25.719 | 4 |
| C3 | C7 | 19.784 | 4 |
| C3 | C7 | 17.772 | 4 |
| C3 | C7 | 11.671 | 4 |
| C4 | C8 | 25.719 | 4 |
| C4 | C8 | 19.784 | 4 |
| C4 | C8 | 17.772 | 4 |
| C4 | C8 | 11.671 | 4 |
| C5 | C9 | 141.529 | 4 |
| C5 | C9 | 133.611 | 4 |
| C5 | C9 | 131.803 | 4 |
| C5 | C9 | 129.674 | 4 |
| C5 | C9 | 122.496 | 4 |
| C5 | C9 | 122.169 | 4 |
| C1 | C10 | 113.555 | 1 |
| C1 | C10 | 110.615 | 1 |
| H23 | H11 | 2.843 | 1 |
| H24 | H12 | 2.843 | 1 |
| H25 | H13 | 6.809 | 4 |
| H25 | H13 | 6.364 | 4 |
| H25 | H13 | 5.455 | 4 |
| H25 | H13 | 5.353 | 4 |
| H25 | H13 | 5.112 | 4 |
| H26 | H14 | 6.809 | 4 |
| H26 | H14 | 6.364 | 4 |
| H26 | H14 | 5.455 | 4 |
| H26 | H14 | 5.353 | 4 |
| H26 | H14 | 5.112 | 4 |
| H13 | H15 | 1.815 | 4 |
| H13 | H15 | 1.762 | 4 |
| H13 | H15 | 1.699 | 4 |
| H13 | H15 | 1.643 | 4 |
| H14 | H16 | 1.815 | 4 |
| H14 | H16 | 1.762 | 4 |
| H14 | H16 | 1.699 | 4 |
| H14 | H16 | 1.643 | 4 |
| H15 | H17 | 1.815 | 4 |
| H15 | H17 | 1.762 | 4 |
| H15 | H17 | 1.699 | 4 |
| H15 | H17 | 1.643 | 4 |
| H16 | H18 | 1.815 | 4 |
| H16 | H18 | 1.762 | 4 |
| H16 | H18 | 1.699 | 4 |
| H16 | H18 | 1.643 | 4 |
| H18 | H19 | 1.815 | 4 |
| H18 | H19 | 1.762 | 4 |
| H18 | H19 | 1.699 | 4 |
| H18 | H19 | 1.643 | 4 |
| H17 | H20 | 1.815 | 4 |
| H17 | H20 | 1.762 | 4 |
| H17 | H20 | 1.699 | 4 |
| H17 | H20 | 1.643 | 4 |
| H19 | H21 | 1.815 | 4 |
| H19 | H21 | 1.762 | 4 |
| H19 | H21 | 1.699 | 4 |
| H19 | H21 | 1.643 | 4 |
| H20 | H22 | 1.815 | 4 |
| H20 | H22 | 1.762 | 4 |
| H20 | H22 | 1.699 | 4 |
| H20 | H22 | 1.643 | 4 |
| H21 | H23 | 1.815 | 4 |
| H21 | H23 | 1.762 | 4 |
| H21 | H23 | 1.699 | 4 |
| H21 | H23 | 1.643 | 4 |
| H22 | H24 | 6.809 | 4 |
| H22 | H24 | 6.364 | 4 |
| H22 | H24 | 5.455 | 4 |
| H22 | H24 | 5.353 | 4 |
| H22 | H24 | 5.112 | 4 |
| H11 | H25 | 5.202 | 1 |
| H11 | H25 | 4.928 | 1 |
| H12 | H26 | 5.202 | 1 |
| H12 | H26 | 4.928 | 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/bmse000964/nmr/set01/spectra/HH_TOCSY/00.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/bmse000964/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/bmse000964/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/bmse000964/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/bmse000964/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/bmse000964/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)