Inosine (C10H12N4O5)
BMRB entry bmse000098
Entry DOI: doi:10.13018/BMSE000098
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000098.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000098.molAll files for
bmse000098Time Domain Data:
bmse000098.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: temperature: 298K, pH: 7.4
Spectrometer: multiple; see NMR-STAR file
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C10 | 64.02 | 1 |
| C10 | C11 | 91.113 | 1 |
| C4 | C12 | 88.27 | 1 |
| C7 | C13 | 76.776 | 1 |
| C6 | C14 | 73.081 | 1 |
| C8 | C15 | 151.077 | 1 |
| C9 | C16 | 161.346 | 1 |
| C5 | C17 | 126.857 | 1 |
| C2 | C18 | 148.918 | 4 |
| C2 | C18 | 142.882 | 4 |
| C3 | C19 | 148.918 | 4 |
| C3 | C19 | 142.882 | 4 |
| H20 | H24 | 3.882 | 1 |
| H21 | H25 | 3.882 | 1 |
| H27 | H26 | 6.066 | 1 |
| H24 | H27 | 4.278 | 1 |
| H26 | H28 | 4.752 | 1 |
| H25 | H29 | 4.439 | 1 |
| H22 | H30 | 8.310 | 4 |
| H22 | H30 | 8.189 | 4 |
| H23 | H31 | 8.310 | 4 |
| H23 | H31 | 8.189 | 4 |
NMR experiments
1: 1D 1H, 0.5 mM
Sample: 0.51 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H, 2.0 mM
Sample: 2.01 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 1H
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 2D [1H,1H]-TOCSY
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #4: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000098/nmr/set01/spectra/HH_TOCSY.png)
5: 1D 13C
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 1D DEPT90
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
7: 1D DEPT135
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
8: 2D [1H,13C]-HSQC
Sample: Saturated1 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/bmse000098/nmr/set04/spectra/1H_13C_HSQC/00.png)
11: 2D [1H,13C]-HMBC
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
12: 2D [1H,1H]-COSY
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz