Indole-3-pyruvic Acid (C11H9NO3)
BMRB entry bmse000685
Entry DOI: doi:10.13018/BMSE000685
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000685.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000685.molAll files for
bmse000685Time Domain Data:
bmse000685.zipSample 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 |
|---|---|---|---|
| C7 | C5 | 109.98 | 1 |
| C8 | C6 | 126.856 | 1 |
| C9 | C7 | 135.973 | 1 |
| C5 | C8 | 104.296 | 1 |
| C6 | C9 | 127.245 | 1 |
| C3 | C10 | 117.592 | 1 |
| C4 | C11 | 110.946 | 1 |
| C1 | C12 | 119.26 | 1 |
| C2 | C13 | 121.515 | 1 |
| C10 | C14 | 167.164 | 1 |
| C11 | C15 | 137.218 | 1 |
| H20 | H16 | 6.94 | 1 |
| H21 | H17 | 6.94 | 1 |
| H22 | H18 | 7.937 | 1 |
| H18 | H20 | 7.688 | 1 |
| H19 | H21 | 7.375 | 1 |
| H16 | H22 | 7.116 | 4 |
| H17 | H23 | 7.116 | 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/bmse000685/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/bmse000685/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/bmse000685/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/bmse000685/nmr/set01/spectra/HH_COSY.png)