Acetovanillone (C9H10O3)
BMRB entry bmse000584
Entry DOI: doi:10.13018/BMSE000584
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000584.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000584.molAll files for
bmse000584Time Domain Data:
bmse000584.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 |
|---|---|---|---|
| C7 | C4 | 129.217 | 1 |
| C9 | C5 | 152.050 | 4 |
| C5 | C6 | 111.448 | 1 |
| C3 | C7 | 123.767 | 1 |
| C8 | C8 | 147.853 | 4 |
| C4 | C9 | 115.246 | 1 |
| C6 | C10 | 196.455 | 1 |
| C1 | C11 | 26.615 | 1 |
| C2 | C12 | 55.943 | 1 |
| H21 | H13 | 7.445 | 1 |
| H19 | H14 | 7.510 | 1 |
| H20 | H15 | 6.869 | 1 |
| H15 | H16 | 2.496 | 1 |
| H14 | H17 | 2.496 | 1 |
| H13 | H18 | 2.496 | 1 |
| H18 | H19 | 3.831 | 1 |
| H17 | H20 | 3.831 | 1 |
| H16 | H21 | 3.831 | 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/bmse000584/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/bmse000584/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/bmse000584/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/bmse000584/nmr/set01/spectra/HH_COSY.png)