L-Anserine (C10H16N4O3)
BMRB entry bmse000776
Entry DOI: doi:10.13018/BMSE000776
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000776.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000776.molAll files for
bmse000776Time Domain Data:
bmse000776.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 |
|---|---|---|---|
| C8 | C8 | 56.187 | 1 |
| C4 | C9 | 28.750 | 1 |
| C7 | C10 | 132.950 | 1 |
| C10 | C11 | 179.632 | 1 |
| C9 | C12 | 174.341 | 1 |
| C5 | C13 | 123.909 | 1 |
| C2 | C14 | 34.694 | 1 |
| C6 | C15 | 139.430 | 1 |
| C1 | C16 | 35.016 | 1 |
| C3 | C17 | 38.326 | 1 |
| H29 | H18 | 4.484 | 1 |
| H25 | H19 | 3.027 | 4 |
| H25 | H19 | 3.214 | 4 |
| H26 | H20 | 3.027 | 4 |
| H26 | H20 | 3.215 | 4 |
| H27 | H22 | 7.057 | 1 |
| H21 | H23 | 2.678 | 1 |
| H22 | H24 | 2.678 | 1 |
| H28 | H25 | 8.164 | 1 |
| H18 | H26 | 3.760 | 1 |
| H19 | H27 | 3.760 | 1 |
| H20 | H28 | 3.760 | 1 |
| H23 | H29 | 3.214 | 4 |
| H24 | H30 | 3.214 | 4 |
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/bmse000776/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/bmse000776/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/bmse000776/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000776/nmr/set01/spectra/HH_COSY.png)
9: 2D [1H,13C]-HMQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000776/nmr/set01/spectra/1H_13C_HMQC.png)