6-Methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01487 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-Methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | |
|---|---|---|---|---|
| 10 | 2.205 | -14.0 | -14.0 | 1.448 |
| 11 | 0 | 2.205 | -14.0 | 1.448 |
| 12 | 0 | 0 | 2.205 | 1.448 |
| 13 | 0 | 0 | 0 | 5.901 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.20369 | 0.999973 | standard |
| 2.20533 | 1.0001 | standard |
| 5.89994 | 0.269809 | standard |
| 5.90193 | 0.270127 | standard |
| 2.19162 | 0.999999 | standard |
| 2.21729 | 1.0 | standard |
| 5.88715 | 0.274081 | standard |
| 5.91527 | 0.274185 | standard |
| 2.19592 | 0.999993 | standard |
| 2.21302 | 1.0 | standard |
| 5.8917 | 0.273994 | standard |
| 5.91039 | 0.274193 | standard |
| 2.19812 | 0.997482 | standard |
| 2.21095 | 1.0 | standard |
| 5.894 | 0.271645 | standard |
| 5.90808 | 0.273432 | standard |
| 2.19884 | 0.998792 | standard |
| 2.2102 | 1.00001 | standard |
| 5.89481 | 0.27341 | standard |
| 5.90727 | 0.274084 | standard |
| 2.19937 | 1.0 | standard |
| 2.20964 | 1.0 | standard |
| 5.89536 | 0.274174 | standard |
| 5.90661 | 0.274174 | standard |
| 2.20199 | 0.999949 | standard |
| 2.20712 | 1.00002 | standard |
| 5.89814 | 0.272453 | standard |
| 5.90376 | 0.273519 | standard |
| 2.20283 | 0.999877 | standard |
| 2.20626 | 1.00004 | standard |
| 5.89904 | 0.273399 | standard |
| 5.90284 | 0.273898 | standard |
| 2.20327 | 1.00012 | standard |
| 2.20574 | 1.00012 | standard |
| 5.89949 | 0.270902 | standard |
| 5.90239 | 0.271359 | standard |
| 2.20355 | 1.00013 | standard |
| 2.20556 | 1.00013 | standard |
| 5.89983 | 0.273983 | standard |
| 5.90204 | 0.2742 | standard |
| 2.20369 | 1.0001 | standard |
| 2.20533 | 1.0001 | standard |
| 5.89994 | 0.27012 | standard |
| 5.90193 | 0.270224 | standard |
| 2.20382 | 0.999995 | standard |
| 2.2053 | 1.0 | standard |
| 5.90013 | 0.271422 | standard |
| 5.90175 | 0.273038 | standard |
| 2.20378 | 1.00025 | standard |
| 2.20524 | 1.00025 | standard |
| 5.90023 | 0.279062 | standard |
| 5.90164 | 0.279106 | standard |
| 2.20389 | 1.00004 | standard |
| 2.20512 | 1.00008 | standard |
| 5.90017 | 0.268765 | standard |
| 5.9017 | 0.268888 | standard |
| 2.20396 | 1.00079 | standard |
| 2.20506 | 1.00079 | standard |
| 5.90024 | 0.267962 | standard |
| 5.90163 | 0.268264 | standard |
| 2.20405 | 1.00069 | standard |
| 2.20506 | 1.00069 | standard |
| 5.90038 | 0.271075 | standard |
| 5.90148 | 0.269644 | standard |
| 2.20402 | 0.99879 | standard |
| 2.2051 | 1.0 | standard |
| 5.90034 | 0.272054 | standard |
| 5.90154 | 0.273821 | standard |
| 2.20419 | 1.00016 | standard |
| 2.20492 | 1.00016 | standard |
| 5.90053 | 0.272763 | standard |
| 5.90135 | 0.273953 | standard |