L-Histidine (C6H9N3O2)
BMRB entry bmse000039
Entry DOI: doi:10.13018/BMSE000039
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000039.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000039.molAll files for
bmse000039Time Domain Data:
bmse000039.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: multiple; see NMR-STAR file
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C1 | 119.599 | 1 |
| C2 | C1 | 119.549 | 1 |
| C3 | C2 | 138.873 | 1 |
| C1 | C3 | 30.696 | 1 |
| C4 | C4 | 134.463 | 1 |
| C4 | C4 | 134.428 | 1 |
| C5 | C5 | 57.435 | 1 |
| C6 | C6 | 176.642 | 1 |
| H14 | H12 | 7.066 | 1 |
| H15 | H13 | 7.826 | 1 |
| H12 | H14 | 3.234 | 1 |
| H12 | H14 | 3.131 | 1 |
| H13 | H15 | 3.234 | 1 |
| H13 | H15 | 3.131 | 1 |
| H16 | H16 | 3.98 | 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/bmse000039/nmr/set01/spectra/HH_TOCSY/00.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/bmse000039/nmr/set01/spectra/1H_13C_HSQC/00.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/bmse000039/nmr/set01/spectra/1H_13C_HMBC/00.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/bmse000039/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz