Jasmonic Acid (C12H18O3)
BMRB entry bmse000525
Entry DOI: doi:10.13018/BMSE000525
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000525.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000525.molAll files for
bmse000525Time Domain Data:
bmse000525.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 |
|---|---|---|---|
| C9 | C4 | 38.000 | 4 |
| C10 | C5 | 54.119 | 1 |
| C6 | C6 | 27.439 | 4 |
| C7 | C7 | 38.976 | 4 |
| C11 | C8 | 219.262 | 1 |
| C8 | C9 | 38.000 | 4 |
| C5 | C10 | 25.727 | 4 |
| C4 | C11 | 125.053 | 1 |
| C12 | C12 | 178.425 | 1 |
| C3 | C13 | 134.512 | 1 |
| C2 | C14 | 20.854 | 1 |
| C1 | C15 | 14.353 | 1 |
| H31 | H16 | 2.365 | 4 |
| H32 | H17 | 1.927 | 1 |
| H25 | H18 | 1.532 | 4 |
| H26 | H19 | 2.365 | 4 |
| H27 | H20 | 2.365 | 4 |
| H28 | H21 | 2.101 | 4 |
| H29 | H22 | 2.784 | 4 |
| H30 | H23 | 2.365 | 4 |
| H23 | H24 | 2.365 | 4 |
| H24 | H25 | 1.532 | 4 |
| H22 | H26 | 5.263 | 1 |
| H21 | H27 | 5.471 | 1 |
| H19 | H28 | 2.101 | 4 |
| H20 | H29 | 2.101 | 4 |
| H18 | H31 | 0.963 | 1 |
| H16 | H32 | 0.963 | 1 |
| H17 | H33 | 0.963 | 1 |
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
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000525/nmr/set01/spectra/HH_TOCSY.png)
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
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000525/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 - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000525/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 - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000525/nmr/set01/spectra/HH_COSY.png)