Methyl Jasmonate (C13H20O3)
BMRB entry bmse000551
Entry DOI: doi:10.13018/BMSE000551
Data source: Madison Metabolomics Consortium - Francisca Jofre, Olivia Banca, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000551.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000551.molAll files for
bmse000551Time Domain Data:
bmse000551.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 |
|---|---|---|---|
| C10 | C4 | 37.940 | 1 |
| C11 | C5 | 53.940 | 1 |
| C7 | C6 | 27.173 | 1 |
| C8 | C7 | 37.702 | 1 |
| C12 | C8 | 218.914 | 1 |
| C9 | C9 | 38.746 | 1 |
| C6 | C10 | 25.411 | 1 |
| C5 | C11 | 124.864 | 1 |
| C13 | C12 | 172.486 | 1 |
| C4 | C13 | 134.033 | 1 |
| C3 | C14 | 20.547 | 1 |
| C2 | C15 | 51.571 | 1 |
| C1 | C16 | 14.049 | 1 |
| H35 | H17 | 2.305 | 4 |
| H36 | H18 | 1.892 | 1 |
| H29 | H19 | 2.305 | 4 |
| H30 | H20 | 1.495 | 4 |
| H31 | H21 | 2.085 | 4 |
| H32 | H22 | 2.305 | 4 |
| H33 | H23 | 2.712 | 2 |
| H34 | H24 | 2.412 | 1 |
| H27 | H25 | 2.305 | 4 |
| H28 | H26 | 2.305 | 4 |
| H26 | H27 | 5.254 | 1 |
| H25 | H28 | 5.455 | 1 |
| H23 | H29 | 2.085 | 4 |
| H24 | H30 | 2.085 | 4 |
| H18 | H31 | 0.959 | 1 |
| H17 | H32 | 0.959 | 1 |
| H19 | H33 | 0.959 | 1 |
| H20 | H34 | 3.697 | 1 |
| H22 | H35 | 3.697 | 1 |
| H21 | H36 | 3.697 | 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/bmse000551/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/bmse000551/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/bmse000551/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/bmse000551/nmr/set01/spectra/HH_COSY.png)