NADPH (C21H30N7O17P3)
BMRB entry bmse000055
Entry DOI: doi:10.13018/BMSE000055
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000055.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000055.molAll files for
bmse000055Time Domain Data:
bmse000055.zipSample 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 |
|---|---|---|---|
| H58 | H1 | 8.2 | 1 |
| H59 | H2 | 8.47 | 1 |
| H49 | H3 | 4.77 | 4 |
| H52 | H4 | 5.96 | 1 |
| H53 | H5 | 6.92 | 1 |
| H50 | H6 | 2.75 | 1 |
| H51 | H7 | 2.75 | 1 |
| H63 | H8 | 4.6 | 1 |
| H62 | H9 | 4.395 | 4 |
| H62 | H9 | 4.193 | 4 |
| H62 | H9 | 4.054 | 4 |
| H65 | H10 | 4.96 | 1 |
| H64 | H11 | 4.395 | 4 |
| H64 | H11 | 4.193 | 4 |
| H64 | H11 | 4.054 | 4 |
| H61 | H12 | 4.395 | 4 |
| H61 | H12 | 4.193 | 4 |
| H61 | H12 | 4.054 | 4 |
| H60 | H13 | 4.395 | 4 |
| H60 | H13 | 4.193 | 4 |
| H60 | H13 | 4.054 | 4 |
| H67 | H14 | 6.2 | 1 |
| H66 | H15 | 4.77 | 4 |
| H56 | H16 | 4.295 | 4 |
| H56 | H16 | 4.193 | 4 |
| H56 | H16 | 4.054 | 4 |
| H57 | H17 | 4.295 | 4 |
| H57 | H17 | 4.193 | 4 |
| H57 | H17 | 4.054 | 4 |
| H54 | H18 | 4.295 | 4 |
| H54 | H18 | 4.193 | 4 |
| H54 | H18 | 4.054 | 4 |
| H55 | H19 | 4.295 | 4 |
| H55 | H19 | 4.193 | 4 |
| H55 | H19 | 4.054 | 4 |
| C7 | C27 | 155.4 | 1 |
| C8 | C28 | 142.74 | 1 |
| C12 | C29 | 121.39 | 1 |
| C19 | C30 | 151.65 | 1 |
| C17 | C31 | 158.23 | 1 |
| C1 | C32 | 108.07 | 1 |
| C3 | C33 | 126.49 | 1 |
| C4 | C34 | 141.09 | 1 |
| C9 | C35 | 102.6 | 1 |
| C18 | C36 | 175.43 | 1 |
| C2 | C37 | 24.67 | 1 |
| C14 | C38 | 72.85 | 1 |
| C13 | C39 | 85.658 | 4 |
| C13 | C39 | 85.126 | 4 |
| C13 | C39 | 73.52 | 4 |
| C13 | C39 | 73.346 | 4 |
| C16 | C40 | 79.26 | 1 |
| C15 | C41 | 85.658 | 4 |
| C15 | C41 | 85.126 | 4 |
| C15 | C41 | 73.52 | 4 |
| C15 | C41 | 73.346 | 4 |
| C11 | C42 | 85.658 | 4 |
| C11 | C42 | 85.126 | 4 |
| C11 | C42 | 73.52 | 4 |
| C11 | C42 | 73.346 | 4 |
| C10 | C43 | 85.658 | 4 |
| C10 | C43 | 85.126 | 4 |
| C10 | C43 | 73.52 | 4 |
| C10 | C43 | 73.346 | 4 |
| C21 | C44 | 89.53 | 1 |
| C20 | C45 | 97.74 | 1 |
| C6 | C46 | 68.596 | 4 |
| C6 | C46 | 68.05 | 4 |
| C5 | C47 | 68.596 | 4 |
| C5 | C47 | 68.05 | 4 |
NMR experiments
1: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 500MHz
3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 500MHz
4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 500MHz
5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 500MHz
7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 500MHz
10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 500MHz
11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 8.07
Spectrometer: Bruker DMX - 400MHz
12: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
13: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
14: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
15: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
16: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
17: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
18: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
19: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
