(5-Thien-2-yl-1H-pyrazol-3-yl)methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.20777 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8N2OS/c11-5-6-4-7(10-9-6)8-2-1-3-12-8/h1-4,11H,5H2,(H,9,10) | |
| Note 1 | 17,18 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (5-Thien-2-yl-1H-pyrazol-3-yl)methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 7.163 | 4.102 | 4.102 | 0 | 0 | 0 |
| 14 | 0 | 7.453 | 1.5 | 0 | 0 | 0 |
| 15 | 0 | 0 | 7.453 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 6.646 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 4.758 | 12.55 |
| 18 | 0 | 0 | 0 | 0 | 0 | 4.766 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.74066 | 0.0225572 | standard |
| 4.76213 | 1.0 | standard |
| 4.78359 | 0.0225575 | standard |
| 6.64558 | 0.579491 | standard |
| 7.15604 | 0.160311 | standard |
| 7.16278 | 0.305791 | standard |
| 7.16953 | 0.167028 | standard |
| 7.44975 | 0.620007 | standard |
| 7.45655 | 0.602881 | standard |
| 4.76213 | 1.0 | standard |
| 6.64558 | 0.50223 | standard |
| 7.0472 | 0.083587 | standard |
| 7.1607 | 0.18694 | standard |
| 7.24499 | 0.259651 | standard |
| 7.41189 | 0.671169 | standard |
| 7.50319 | 0.316376 | standard |
| 4.76213 | 1.0 | standard |
| 6.64558 | 0.501123 | standard |
| 7.08827 | 0.0966642 | standard |
| 7.1577 | 0.209411 | standard |
| 7.22217 | 0.212862 | standard |
| 7.42342 | 0.624878 | standard |
| 7.48967 | 0.388131 | standard |
| 4.76213 | 1.0 | standard |
| 6.64558 | 0.500833 | standard |
| 7.10801 | 0.105329 | standard |
| 7.1589 | 0.229349 | standard |
| 7.20901 | 0.192393 | standard |
| 7.43004 | 0.601884 | standard |
| 7.48035 | 0.428013 | standard |
| 4.76213 | 1.0 | standard |
| 6.64558 | 0.500798 | standard |
| 7.11449 | 0.108584 | standard |
| 7.15961 | 0.235884 | standard |
| 7.20436 | 0.185965 | standard |
| 7.43232 | 0.59423 | standard |
| 7.47724 | 0.440886 | standard |
| 4.76213 | 1.0 | standard |
| 6.64558 | 0.500804 | standard |
| 7.11958 | 0.111333 | standard |
| 7.16015 | 0.240476 | standard |
| 7.20061 | 0.180914 | standard |
| 7.43425 | 0.588486 | standard |
| 7.47472 | 0.450317 | standard |
| 4.76213 | 1.0 | standard |
| 6.64558 | 0.502511 | standard |
| 7.14187 | 0.125502 | standard |
| 7.16215 | 0.259206 | standard |
| 7.18255 | 0.160321 | standard |
| 7.44329 | 0.562357 | standard |
| 7.46368 | 0.494486 | standard |
| 4.76213 | 1.0 | standard |
| 6.64558 | 0.507701 | standard |
| 7.14895 | 0.131861 | standard |
| 7.16254 | 0.265404 | standard |
| 7.17614 | 0.155404 | standard |
| 7.4465 | 0.557932 | standard |
| 7.46004 | 0.512216 | standard |
| 4.73048 | 0.01291 | standard |
| 4.76213 | 1.0 | standard |
| 4.79367 | 0.01295 | standard |
| 6.64558 | 0.519149 | standard |
| 7.15249 | 0.137598 | standard |
| 7.16269 | 0.272812 | standard |
| 7.17288 | 0.155654 | standard |
| 7.44812 | 0.565038 | standard |
| 7.45827 | 0.530527 | standard |
| 4.73663 | 0.016989 | standard |
| 4.76213 | 1.0 | standard |
| 4.78762 | 0.016989 | standard |
| 6.64558 | 0.541206 | standard |
| 7.15466 | 0.146827 | standard |
| 7.16273 | 0.284938 | standard |
| 7.17091 | 0.158801 | standard |
| 7.44911 | 0.583521 | standard |
| 7.45724 | 0.558337 | standard |
| 4.74066 | 0.0225573 | standard |
| 4.76213 | 1.0 | standard |
| 4.78359 | 0.0225573 | standard |
| 6.64558 | 0.579488 | standard |
| 7.15604 | 0.16031 | standard |
| 7.16278 | 0.30579 | standard |
| 7.16953 | 0.167029 | standard |
| 7.44975 | 0.620005 | standard |
| 7.45655 | 0.602879 | standard |
| 4.74351 | 0.0303825 | standard |
| 4.76213 | 1.0 | standard |
| 4.78074 | 0.0303825 | standard |
| 6.64558 | 0.641064 | standard |
| 7.15702 | 0.181129 | standard |
| 7.16278 | 0.33824 | standard |
| 7.16865 | 0.183791 | standard |
| 7.45024 | 0.684778 | standard |
| 7.45606 | 0.671345 | standard |
| 4.7447 | 0.0355647 | standard |
| 4.76208 | 1.00006 | standard |
| 4.77956 | 0.0354772 | standard |
| 6.64558 | 0.6833 | standard |
| 7.15742 | 0.193089 | standard |
| 7.16278 | 0.360335 | standard |
| 7.16825 | 0.192416 | standard |
| 7.45044 | 0.726005 | standard |
| 7.45586 | 0.715715 | standard |
| 4.74569 | 0.0414275 | standard |
| 4.76174 | 1.00001 | standard |
| 4.76251 | 1.00001 | standard |
| 4.77857 | 0.0414275 | standard |
| 6.64558 | 0.730921 | standard |
| 7.15771 | 0.206183 | standard |
| 7.16278 | 0.385063 | standard |
| 7.16796 | 0.205433 | standard |
| 7.45059 | 0.776664 | standard |
| 7.45571 | 0.766252 | standard |
| 4.74736 | 0.0542658 | standard |
| 4.76141 | 1.00013 | standard |
| 4.76284 | 1.00013 | standard |
| 4.77689 | 0.0542658 | standard |
| 6.64558 | 0.815455 | standard |
| 7.1583 | 0.229843 | standard |
| 7.16283 | 0.430515 | standard |
| 7.16736 | 0.229844 | standard |
| 7.45088 | 0.864181 | standard |
| 7.45542 | 0.858139 | standard |
| 4.74796 | 0.0598234 | standard |
| 4.76138 | 1.00123 | standard |
| 4.76287 | 1.00123 | standard |
| 4.7762 | 0.0599478 | standard |
| 6.64558 | 0.837004 | standard |
| 7.1586 | 0.236537 | standard |
| 7.16283 | 0.441984 | standard |
| 7.16717 | 0.235498 | standard |
| 7.45098 | 0.887044 | standard |
| 7.45527 | 0.879277 | standard |
| 4.74865 | 0.0679152 | standard |
| 4.76123 | 1.00002 | standard |
| 4.76302 | 1.00002 | standard |
| 4.7756 | 0.0679152 | standard |
| 6.64558 | 0.884598 | standard |
| 7.15879 | 0.249684 | standard |
| 7.16283 | 0.464411 | standard |
| 7.16687 | 0.249684 | standard |
| 7.45108 | 0.933841 | standard |
| 7.45517 | 0.928658 | standard |
| 4.75132 | 0.103022 | standard |
| 4.76096 | 0.935833 | standard |
| 4.76329 | 0.935833 | standard |
| 4.77293 | 0.103022 | standard |
| 6.64558 | 0.947461 | standard |
| 7.15968 | 0.266771 | standard |
| 7.16283 | 0.500026 | standard |
| 7.16598 | 0.266771 | standard |
| 7.45157 | 1.00016 | standard |
| 7.45473 | 1.00016 | standard |