4-Hydroxy-3-methoxycinnamaldehyde (C10H10O3)
BMRB entry bmse000422
Entry DOI: doi:10.13018/BMSE000422
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000422.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000422.molAll files for
bmse000422Time Domain Data:
bmse000422.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C8 | C4 | 128.643 | 1 |
| C10 | C5 | 153.594 | 1 |
| C7 | C6 | 114.413 | 1 |
| C9 | C7 | 150.927 | 1 |
| C4 | C8 | 127.791 | 1 |
| C5 | C9 | 118.804 | 1 |
| C3 | C10 | 159.986 | 1 |
| C2 | C11 | 127.387 | 1 |
| C1 | C12 | 58.57 | 1 |
| C6 | C13 | 200.802 | 1 |
| H22 | H14 | 7.296 | 1 |
| H19 | H15 | 7.241 | 1 |
| H20 | H16 | 6.927 | 1 |
| H18 | H17 | 7.668 | 1 |
| H17 | H18 | 6.676 | 1 |
| H16 | H19 | 3.885 | 1 |
| H15 | H20 | 3.885 | 1 |
| H14 | H21 | 3.885 | 1 |
| H21 | H23 | 9.456 | 1 |
NMR experiments
1: 1D 1H
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: SaturatedmM 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/bmse000422/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: SaturatedmM 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/bmse000422/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: SaturatedmM 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/bmse000422/nmr/set01/spectra/1H_13C_HMBC.png)