Adenine (C5H5N5)
BMRB entry bmse000060
Entry DOI: doi:10.13018/BMSE000060
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich
NMR-STAR file:
bmse000060.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000060.molAll files for
bmse000060Time Domain Data:
bmse000060.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: multiple; see NMR-STAR file
Conditions: multiple; see NMR-STAR file
Spectrometer: multiple; see NMR-STAR file
| 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, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.39
Spectrometer: Bruker DMX - 400MHz
2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.53
Spectrometer:
3: 1D 1H
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 500MHz
4: 2D [1H,1H]-TOCSY
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #4: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000060/nmr/set01/spectra/HH_TOCSY/00.png)
5: 1D 13C
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT90
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 500MHz
7: 1D DEPT135
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,13C]-HSQC
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000060/nmr/set01/spectra/1H_13C_HSQC/00.png)
9: 2D [1H,13C]-HMBC
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000060/nmr/set01/spectra/1H_13C_HMBC/00.png)
10: 2D [1H,1H]-COSY
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.6
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000060/nmr/set01/spectra/HH_COSY/00.png)
11: 2D [1H,13C]-HSQC SW small
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 3.0
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #11: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000060/nmr/set04/spectra/1H_13C_HSQC_SW_small/00.png)