Adenine (C5H5N5)
BMRB entry bmse000861
Entry DOI: doi:10.13018/BMSE000861
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich
NMR-STAR file:
bmse000861.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000861.molAll files for
bmse000861Time Domain Data:
bmse000861.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample:
Conditions:
Spectrometer:
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 152.431 | 1 |
| C2 | C2 | 155.250 | 1 |
| C3 | C3 | 122.575 | 1 |
| C4 | C4 | 161.886 | 1 |
| C5 | C5 | 156.883 | 1 |
| H11 | H11 | 8.141 | 1 |
| H12 | H12 | 8.005 | 1 |
NMR experiments
1: 1D 1H
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 600MHz
2: 2D [1H,1H]-TOCSY
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000861/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D DEPT90
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 600MHz
4: 1D DEPT135
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 600MHz
5: 2D [1H,13C]-HSQC
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #5: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000861/nmr/set01/spectra/1H_13C_HSQC/00.png)
6: 2D [1H,13C]-HMBC
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #6: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000861/nmr/set01/spectra/1H_13C_HMBC/00.png)
7: 2D [1H,1H]-COSY
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #7: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000861/nmr/set01/spectra/HH_COSY/00.png)