6-ethylmercaptopurine (C7H8N4S)
BMRB entry bmse000732
Entry DOI: doi:10.13018/BMSE000732
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000732.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000732.molAll files for
bmse000732Time Domain Data:
bmse000732.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C6 | 130.005 | 1 |
| C7 | C7 | 161.024 | 1 |
| C6 | C8 | 151.570 | 1 |
| C2 | C9 | 24.138 | 1 |
| C3 | C10 | 144.221 | 1 |
| C1 | C11 | 15.299 | 1 |
| C4 | C12 | 153.076 | 1 |
| H16 | H14 | 3.397 | 1 |
| H17 | H15 | 3.397 | 1 |
| H18 | H16 | 8.342 | 1 |
| H15 | H17 | 1.440 | 1 |
| H13 | H18 | 1.440 | 1 |
| H14 | H19 | 1.440 | 1 |
| H19 | H20 | 8.671 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
