P-cymene (C10H14)
BMRB entry bmse000503
Entry DOI: doi:10.13018/BMSE000503
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000503.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000503.molAll files for
bmse000503Time Domain Data:
bmse000503.zipView the GISSMO record for this entry.
Sample 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 |
|---|---|---|---|
| C8 | C1 | 33.675 | 1 |
| C10 | C2 | 145.866 | 1 |
| C1 | C3 | 24.098 | 1 |
| C2 | C4 | 24.098 | 1 |
| C6 | C5 | 128.969 | 4 |
| C7 | C6 | 126.267 | 4 |
| C9 | C7 | 135.148 | 1 |
| C4 | C8 | 128.969 | 4 |
| C5 | C9 | 126.267 | 4 |
| C3 | C10 | 20.952 | 1 |
| H24 | H11 | 2.868 | 1 |
| H12 | H12 | 1.232 | 1 |
| H13 | H13 | 1.232 | 1 |
| H11 | H14 | 1.232 | 1 |
| H16 | H15 | 1.232 | 1 |
| H15 | H16 | 1.232 | 1 |
| H14 | H17 | 1.232 | 1 |
| H22 | H18 | 7.113 | 4 |
| H23 | H19 | 7.113 | 4 |
| H20 | H20 | 7.113 | 4 |
| H21 | H21 | 7.113 | 4 |
| H18 | H22 | 2.315 | 1 |
| H19 | H23 | 2.315 | 1 |
| H17 | H24 | 2.315 | 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/bmse000503/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/bmse000503/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #7: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000503/nmr/set01/spectra/HH_COSY.png)