3,4-dihydroxyhydrocinnamate (C9H10O4)
BMRB entry bmse000680
Entry DOI: doi:10.13018/BMSE000680
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000680.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000680.molAll files for
bmse000680Time Domain Data:
bmse000680.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C5 | 31.289 | 1 |
| C6 | C6 | 132.939 | 1 |
| C4 | C7 | 37.094 | 1 |
| C5 | C8 | 116.022 | 4 |
| C1 | C9 | 119.871 | 1 |
| C8 | C10 | 144.275 | 1 |
| C3 | C11 | 115.974 | 4 |
| C7 | C12 | 145.868 | 1 |
| C9 | C13 | 176.201 | 1 |
| H15 | H14 | 2.739 | 1 |
| H16 | H15 | 2.739 | 1 |
| H18 | H16 | 2.483 | 1 |
| H19 | H17 | 2.483 | 1 |
| H20 | H18 | 6.666 | 4 |
| H14 | H19 | 6.477 | 1 |
| H17 | H20 | 3.666 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in ethanol, 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/bmse000680/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in ethanol, 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/bmse000680/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in ethanol, 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/bmse000680/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in ethanol, 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/bmse000680/nmr/set01/spectra/HH_COSY.png)