Methyl Sinapate (C12H14O5)
BMRB entry bmse000589
Entry DOI: doi:10.13018/BMSE000589
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000589.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000589.molAll files for
bmse000589Time Domain Data:
bmse000589.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C8 | C6 | 124.801 | 1 |
| C9 | C7 | 148.466 | 1 |
| C10 | C8 | 148.466 | 1 |
| C7 | C9 | 106.721 | 1 |
| C6 | C10 | 106.721 | 1 |
| C12 | C11 | 138.766 | 1 |
| C4 | C12 | 145.879 | 1 |
| C5 | C13 | 115.068 | 1 |
| C1 | C14 | 56.540 | 1 |
| C2 | C15 | 56.540 | 1 |
| C11 | C16 | 167.517 | 1 |
| C3 | C17 | 51.683 | 1 |
| H30 | H18 | 7.035 | 1 |
| H29 | H19 | 7.035 | 1 |
| H27 | H20 | 7.568 | 1 |
| H28 | H21 | 6.541 | 1 |
| H18 | H23 | 3.799 | 1 |
| H20 | H24 | 3.799 | 1 |
| H19 | H25 | 3.799 | 1 |
| H23 | H26 | 3.799 | 1 |
| H22 | H27 | 3.799 | 1 |
| H21 | H28 | 3.799 | 1 |
| H24 | H29 | 3.707 | 1 |
| H25 | H30 | 3.707 | 1 |
| H26 | H31 | 3.707 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in DMSO, 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/bmse000589/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in DMSO, 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/bmse000589/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in DMSO, 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/bmse000589/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in DMSO, 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/bmse000589/nmr/set01/spectra/HH_COSY.png)