Kynurenic Acid (C10H7NO3)
BMRB entry bmse000410
Entry DOI: doi:10.13018/BMSE000410
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000410.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000410.molAll files for
bmse000410Time Domain Data:
bmse000410.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 | C5 | 141.348 | 1 |
| C6 | C6 | 126.894 | 1 |
| C8 | C7 | 147.77 | 1 |
| C9 | C8 | 183.211 | 1 |
| C4 | C9 | 121.719 | 1 |
| C5 | C10 | 110.695 | 1 |
| C3 | C11 | 126.627 | 1 |
| C2 | C12 | 135.922 | 1 |
| C1 | C13 | 127.801 | 1 |
| C10 | C14 | 169.378 | 1 |
| H19 | H16 | 6.676 | 1 |
| H18 | H17 | 7.557 | 1 |
| H17 | H18 | 7.937 | 1 |
| H16 | H19 | 7.642 | 1 |
| H15 | H20 | 7.36 | 1 |
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/bmse000410/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/bmse000410/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/bmse000410/nmr/set01/spectra/1H_13C_HMBC.png)