NAD (C21H28N7O14P2+)
BMRB entry bmse000053
Entry DOI: doi:10.13018/BMSE000053
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000053.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000053.molAll files for
bmse000053Time Domain Data:
bmse000053.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: 7.4
Spectrometer: multiple; see NMR-STAR file
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 131.331 | 1 |
| C2 | C2 | 148.433 | 1 |
| C3 | C3 | 145.053 | 1 |
| C4 | C4 | 142.647 | 1 |
| C7 | C5 | 155.328 | 1 |
| C8 | C6 | 142.304 | 1 |
| C6 | C7 | 68.197 | 1 |
| C6 | C7 | 68.155 | 1 |
| C5 | C8 | 67.668 | 1 |
| C5 | C8 | 67.627 | 1 |
| C9 | C9 | 136.298 | 1 |
| C12 | C10 | 120.806 | 1 |
| C17 | C11 | 157.772 | 1 |
| C19 | C12 | 151.382 | 1 |
| C11 | C13 | 86.542 | 1 |
| C11 | C13 | 86.471 | 1 |
| C10 | C14 | 89.704 | 1 |
| C10 | C14 | 89.633 | 1 |
| C14 | C15 | 73.112 | 1 |
| C13 | C16 | 73.278 | 1 |
| C16 | C17 | 76.703 | 1 |
| C15 | C18 | 80.331 | 1 |
| C21 | C19 | 89.392 | 1 |
| C20 | C20 | 102.740 | 1 |
| C18 | C21 | 167.801 | 1 |
| H45 | H45 | 8.197 | 1 |
| H46 | H46 | 8.825 | 1 |
| H47 | H47 | 9.155 | 1 |
| H48 | H48 | 9.339 | 1 |
| H53 | H49 | 8.019 | 1 |
| H54 | H50 | 8.379 | 1 |
| H51 | H51 | 4.451 | 4 |
| H51 | H51 | 4.389 | 4 |
| H51 | H51 | 4.260 | 4 |
| H52 | H52 | 4.451 | 4 |
| H52 | H52 | 4.389 | 4 |
| H52 | H52 | 4.260 | 4 |
| H49 | H53 | 4.451 | 4 |
| H49 | H53 | 4.389 | 4 |
| H49 | H53 | 4.260 | 4 |
| H50 | H54 | 4.451 | 4 |
| H50 | H54 | 4.389 | 4 |
| H50 | H54 | 4.260 | 4 |
| H56 | H55 | 4.451 | 4 |
| H56 | H55 | 4.389 | 4 |
| H56 | H55 | 4.260 | 4 |
| H55 | H56 | 4.524 | 4 |
| H58 | H57 | 4.524 | 4 |
| H57 | H58 | 4.451 | |
| H57 | H58 | 4.389 | |
| H57 | H58 | 4.260 | |
| H60 | H59 | 4.768 | 1 |
| H59 | H60 | 4.524 | 4 |
| H62 | H61 | 5.993 | 1 |
| H61 | H62 | 6.097 | 1 |
NMR experiments
1: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #4: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000053/nmr/set01/spectra/HH_TOCSY/00.png)
5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000053/nmr/set01/spectra/1H_13C_HSQC/00.png)
9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000053/nmr/set01/spectra/1H_13C_HMBC/00.png)
10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000053/nmr/set01/spectra/HH_COSY/00.png)
11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #11: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000053/nmr/set04/spectra/1H_13C_HSQC_SW_small/00.png)