Sinapic Acid (C11H12O5)
BMRB entry bmse000318
Entry DOI: doi:10.13018/BMSE000318
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Catherine Bougault, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000318.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000318.molAll files for
bmse000318Time Domain Data:
bmse000318.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C6 | 129.492 | 1 |
| C8 | C7 | 150.143 | 3 |
| C9 | C8 | 150.143 | 3 |
| C11 | C9 | 138.029 | 1 |
| C5 | C10 | 107.631 | 3 |
| C6 | C11 | 107.631 | 3 |
| C3 | C12 | 144.046 | 1 |
| C4 | C13 | 124.415 | 1 |
| C1 | C14 | 58.689 | 3 |
| C2 | C15 | 58.689 | 3 |
| C10 | C16 | 178.717 | 1 |
| H25 | H17 | 6.7094 | 3 |
| H26 | H18 | 6.7094 | 3 |
| H23 | H19 | 7.193 | 1 |
| H24 | H20 | 6.301 | 1 |
| H19 | H22 | 3.814 | 3 |
| H18 | H23 | 3.814 | 3 |
| H17 | H24 | 3.814 | 3 |
| H20 | H25 | 3.814 | 3 |
| H22 | H26 | 3.814 | 3 |
| H21 | H27 | 3.814 | 3 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000318/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000318/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000318/nmr/set01/spectra/1H_13C_HMBC.png)