Tetrahydrobiopterin (C9H15N5O3)
BMRB entry bmse000911
Entry DOI: doi:10.13018/BMSE000911
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000911.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000911.molAll files for
bmse000911Time Domain Data:
bmse000911.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 35mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | C9 | 53.925 | 1 |
| C6 | C10 | 71.189 | 4 |
| C6 | C10 | 67.992 | 4 |
| C2 | C11 | 37.156 | 1 |
| C3 | C12 | 71.189 | 4 |
| C3 | C12 | 67.992 | 4 |
| C5 | C13 | 85.305 | 1 |
| C7 | C14 | 153.635 | 4 |
| C7 | C14 | 153.530 | 4 |
| C1 | C15 | 20.952 | 1 |
| C8 | C16 | 156.732 | 1 |
| C9 | C17 | 153.635 | 4 |
| C9 | C17 | 153.530 | 4 |
| H24 | H18 | 3.369 | 4 |
| H25 | H19 | 3.616 | 4 |
| H25 | H19 | 3.536 | 4 |
| H21 | H20 | 3.369 | 4 |
| H21 | H20 | 3.369 | 4 |
| H22 | H21 | 3.369 | 4 |
| H22 | H21 | 3.369 | 4 |
| H23 | H23 | 3.616 | 4 |
| H23 | H23 | 3.536 | 4 |
| H19 | H25 | 1.158 | 1 |
| H20 | H26 | 1.158 | 1 |
| H18 | H27 | 1.158 | 1 |
NMR experiments
1: 1D 1H
Sample: 35mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 35mM in DMSO, 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/bmse000911/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 35mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 35mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 35mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 35mM in DMSO, 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/bmse000911/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 35mM in DMSO, 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/bmse000911/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 35mM in DMSO, 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/bmse000911/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HMQC
Sample: 35mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000911/nmr/set01/spectra/1H_13C_HMQC/00.png)