ITP (C10H15N4O14P3)
BMRB entry bmse000255
Entry DOI: doi:10.13018/BMSE000255
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000255.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000255.molAll files for
bmse000255Time Domain Data:
bmse000255.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C22 | 67.748 | 1 |
| C1 | C22 | 67.695 | 1 |
| C10 | C23 | 89.931 | 1 |
| C4 | C24 | 86.831 | 1 |
| C4 | C24 | 86.742 | 1 |
| C7 | C25 | 77.225 | 4 |
| C7 | C25 | 77.127 | 4 |
| C7 | C25 | 72.860 | 4 |
| C7 | C25 | 72.524 | 4 |
| C6 | C26 | 77.225 | 4 |
| C6 | C26 | 77.127 | 4 |
| C6 | C26 | 72.860 | 4 |
| C6 | C26 | 72.524 | 4 |
| C8 | C27 | 151.594 | 1 |
| C9 | C28 | 161.440 | 1 |
| C5 | C29 | 126.356 | 1 |
| C2 | C30 | 149.020 | 1 |
| C3 | C31 | 142.523 | 1 |
| H32 | H39 | 4.271 | 1 |
| H33 | H40 | 4.271 | 1 |
| H39 | H41 | 6.131 | 1 |
| H36 | H42 | 4.405 | 1 |
| H38 | H43 | 4.626 | 4 |
| H37 | H44 | 4.626 | 4 |
| H34 | H45 | 8.210 | 1 |
| H35 | H46 | 8.495 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000255/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000255/nmr/set01/spectra/1H_13C_HSQC.png)