L-Kynurenine (C10H12N2O3)
BMRB entry bmse000172
Entry DOI: doi:10.13018/BMSE000172
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000172.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000172.molAll files for
bmse000172Time Domain Data:
bmse000172.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 - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 119.547 | 1 |
| C2 | C2 | 138.32 | 1 |
| C3 | C3 | 134.006 | 1 |
| C4 | C4 | 120.748 | 1 |
| C5 | C5 | 41.673 | 1 |
| C6 | C6 | 120.136 | 1 |
| C7 | C7 | 153.03 | 1 |
| C8 | C8 | 53.437 | 1 |
| C9 | C9 | 202.785 | 1 |
| C10 | C10 | 176.965 | 1 |
| H16 | H16 | 6.781 | 1 |
| H17 | H17 | 7.399 | 1 |
| H18 | H18 | 7.808 | 1 |
| H19 | H19 | 6.857 | 1 |
| H20 | H20 | 3.695 | 1 |
| H21 | H21 | 3.695 | 1 |
| H22 | H22 | 4.138 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000172/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000172/nmr/set01/spectra/1H_13C_HSQC.png)