(2-Chloro-4-pyridinyl)methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.11913 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H6ClNO/c7-6-3-5(4-9)1-2-8-6/h1-3,9H,4H2 | |
| Note 1 | 13,14 missing(saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (2-Chloro-4-pyridinyl)methanol | 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 | 14 | |
|---|---|---|---|---|---|
| 10 | 7.366 | 5.769 | 1.5 | 0 | 0 |
| 11 | 0 | 8.305 | 0.5 | 0 | 0 |
| 12 | 0 | 0 | 7.485 | 0 | 0 |
| 13 | 0 | 0 | 0 | 4.482 | 11.11 |
| 14 | 0 | 0 | 0 | 0 | 4.481 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.48153 | 1.0 | standard |
| 7.36038 | 0.172989 | standard |
| 7.36222 | 0.177511 | standard |
| 7.36993 | 0.175982 | standard |
| 7.37178 | 0.174575 | standard |
| 7.48424 | 0.329327 | standard |
| 7.48519 | 0.327645 | standard |
| 8.29987 | 0.240709 | standard |
| 8.30946 | 0.240709 | standard |
| 4.48153 | 1.0 | standard |
| 7.3035 | 0.175524 | standard |
| 7.46376 | 0.496719 | standard |
| 8.2398 | 0.259208 | standard |
| 8.38007 | 0.199191 | standard |
| 4.48153 | 1.0 | standard |
| 7.32552 | 0.176275 | standard |
| 7.42178 | 0.252814 | standard |
| 7.47724 | 0.380688 | standard |
| 8.25976 | 0.261885 | standard |
| 8.35443 | 0.217423 | standard |
| 4.48153 | 1.0 | standard |
| 7.3361 | 0.176411 | standard |
| 7.40788 | 0.216513 | standard |
| 7.47913 | 0.357768 | standard |
| 8.27034 | 0.258315 | standard |
| 8.34172 | 0.224189 | standard |
| 4.48153 | 1.0 | standard |
| 7.32833 | 0.157431 | standard |
| 7.33958 | 0.176394 | standard |
| 7.40338 | 0.208442 | standard |
| 7.47982 | 0.352217 | standard |
| 8.27395 | 0.257127 | standard |
| 8.33753 | 0.226581 | standard |
| 4.48153 | 1.0 | standard |
| 7.33168 | 0.158145 | standard |
| 7.34237 | 0.17611 | standard |
| 7.39973 | 0.20297 | standard |
| 7.48034 | 0.348705 | standard |
| 8.27692 | 0.255589 | standard |
| 8.33417 | 0.228022 | standard |
| 4.48153 | 1.0 | standard |
| 7.34886 | 0.164389 | standard |
| 7.35447 | 0.175916 | standard |
| 7.37758 | 0.177426 | standard |
| 7.38307 | 0.185233 | standard |
| 7.48261 | 0.336152 | standard |
| 8.29052 | 0.248893 | standard |
| 8.31926 | 0.236048 | standard |
| 4.48153 | 1.0 | standard |
| 7.35467 | 0.169477 | standard |
| 7.35832 | 0.178223 | standard |
| 7.37377 | 0.175386 | standard |
| 7.37746 | 0.17917 | standard |
| 7.48344 | 0.333317 | standard |
| 8.29512 | 0.244708 | standard |
| 8.31431 | 0.240048 | standard |
| 4.48153 | 1.0 | standard |
| 7.3575 | 0.170702 | standard |
| 7.36033 | 0.178332 | standard |
| 7.37178 | 0.173662 | standard |
| 7.37463 | 0.175542 | standard |
| 7.48382 | 0.33116 | standard |
| 7.48549 | 0.326714 | standard |
| 8.29749 | 0.241785 | standard |
| 8.31189 | 0.243973 | standard |
| 4.48153 | 1.0 | standard |
| 7.35926 | 0.172923 | standard |
| 7.36147 | 0.177758 | standard |
| 7.37069 | 0.175919 | standard |
| 7.3729 | 0.174818 | standard |
| 7.48403 | 0.329959 | standard |
| 7.48544 | 0.327552 | standard |
| 8.29893 | 0.242984 | standard |
| 8.3104 | 0.242983 | standard |
| 4.48153 | 1.0 | standard |
| 7.36038 | 0.172991 | standard |
| 7.36222 | 0.177512 | standard |
| 7.36993 | 0.175983 | standard |
| 7.37178 | 0.174576 | standard |
| 7.48424 | 0.32933 | standard |
| 7.48519 | 0.327648 | standard |
| 8.29987 | 0.24071 | standard |
| 8.30946 | 0.24071 | standard |
| 4.48153 | 1.0 | standard |
| 7.36119 | 0.171947 | standard |
| 7.36286 | 0.175214 | standard |
| 7.36937 | 0.175221 | standard |
| 7.37104 | 0.171958 | standard |
| 7.48434 | 0.332208 | standard |
| 7.48525 | 0.332207 | standard |
| 8.30056 | 0.243534 | standard |
| 8.30877 | 0.243534 | standard |
| 4.48153 | 1.0 | standard |
| 7.36145 | 0.170452 | standard |
| 7.36309 | 0.173837 | standard |
| 7.36917 | 0.176863 | standard |
| 7.37064 | 0.173779 | standard |
| 7.48424 | 0.329287 | standard |
| 7.48534 | 0.329286 | standard |
| 8.30086 | 0.241712 | standard |
| 8.30847 | 0.241712 | standard |
| 4.48153 | 1.0 | standard |
| 7.3619 | 0.176736 | standard |
| 7.36314 | 0.179513 | standard |
| 7.36895 | 0.175987 | standard |
| 7.37037 | 0.172831 | standard |
| 7.48442 | 0.32603 | standard |
| 7.48516 | 0.32603 | standard |
| 8.30106 | 0.239629 | standard |
| 8.30823 | 0.24414 | standard |
| 4.48158 | 1.00194 | standard |
| 7.36237 | 0.177427 | standard |
| 7.36347 | 0.180231 | standard |
| 7.36863 | 0.176267 | standard |
| 7.36991 | 0.173103 | standard |
| 7.4843 | 0.327507 | standard |
| 7.48528 | 0.327507 | standard |
| 8.30145 | 0.246683 | standard |
| 8.30783 | 0.241782 | standard |
| 4.48158 | 1.00215 | standard |
| 7.36251 | 0.173685 | standard |
| 7.36371 | 0.176849 | standard |
| 7.36852 | 0.176851 | standard |
| 7.36972 | 0.17369 | standard |
| 7.48451 | 0.327523 | standard |
| 7.48508 | 0.327523 | standard |
| 8.30165 | 0.245541 | standard |
| 8.30768 | 0.245541 | standard |
| 4.48158 | 1.00238 | standard |
| 7.36271 | 0.174689 | standard |
| 7.36381 | 0.177735 | standard |
| 7.36842 | 0.177738 | standard |
| 7.36952 | 0.174692 | standard |
| 7.48444 | 0.330426 | standard |
| 7.48515 | 0.330426 | standard |
| 8.30175 | 0.244327 | standard |
| 8.30749 | 0.244327 | standard |
| 4.48158 | 1.00393 | standard |
| 7.36344 | 0.172638 | standard |
| 7.36436 | 0.175925 | standard |
| 7.36787 | 0.175926 | standard |
| 7.36879 | 0.172639 | standard |
| 7.48448 | 0.324884 | standard |
| 7.48511 | 0.324884 | standard |
| 8.30244 | 0.250851 | standard |
| 8.30684 | 0.244216 | standard |