2-(Phenylthio)nicotinic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01837 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15) | |
| Note 1 | 17,18,19,21,22 higher field HSQC |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(Phenylthio)nicotinic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|
| 17 | 7.44 | 6.807 | 6.807 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 7.444 | 1.5 | 0 | 7.532 | 0 | 0 | 0 |
| 19 | 0 | 0 | 7.444 | 0 | 0 | 7.532 | 0 | 0 |
| 20 | 0 | 0 | 0 | 7.261 | 0 | 0 | 7.785 | 5.133 |
| 21 | 0 | 0 | 0 | 0 | 7.5 | 1.5 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 7.5 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 7.899 | 2.054 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.225 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.25073 | 0.269943 | standard |
| 7.2593 | 0.299855 | standard |
| 7.26364 | 0.300876 | standard |
| 7.27222 | 0.271165 | standard |
| 7.4402 | 1.00008 | standard |
| 7.44568 | 0.892904 | standard |
| 7.46041 | 0.0838245 | standard |
| 7.49512 | 0.599095 | standard |
| 7.50199 | 0.509965 | standard |
| 7.50695 | 0.395786 | standard |
| 7.8912 | 0.311907 | standard |
| 7.89441 | 0.316636 | standard |
| 7.90418 | 0.317768 | standard |
| 7.90727 | 0.313162 | standard |
| 8.21962 | 0.319016 | standard |
| 8.22287 | 0.337602 | standard |
| 8.22806 | 0.337601 | standard |
| 8.23131 | 0.319014 | standard |
| 7.08353 | 0.0460492 | standard |
| 7.209 | 0.0672673 | standard |
| 7.27933 | 0.0964562 | standard |
| 7.4648 | 1.0 | standard |
| 7.78924 | 0.0873762 | standard |
| 7.83999 | 0.110605 | standard |
| 7.98419 | 0.055932 | standard |
| 8.03577 | 0.062765 | standard |
| 8.14354 | 0.0966283 | standard |
| 8.19536 | 0.080571 | standard |
| 8.26658 | 0.077891 | standard |
| 8.31811 | 0.0608081 | standard |
| 7.14624 | 0.0603631 | standard |
| 7.23112 | 0.0802215 | standard |
| 7.27588 | 0.0996962 | standard |
| 7.36165 | 0.141625 | standard |
| 7.46469 | 1.0 | standard |
| 7.82396 | 0.0973086 | standard |
| 7.85649 | 0.114287 | standard |
| 7.95357 | 0.0703971 | standard |
| 7.9863 | 0.0754531 | standard |
| 8.16962 | 0.103159 | standard |
| 8.20271 | 0.094512 | standard |
| 8.25314 | 0.0926175 | standard |
| 8.28613 | 0.077361 | standard |
| 7.17639 | 0.0780423 | standard |
| 7.24053 | 0.0983895 | standard |
| 7.27347 | 0.115062 | standard |
| 7.33762 | 0.132371 | standard |
| 7.4625 | 1.0 | standard |
| 7.84181 | 0.115667 | standard |
| 7.866 | 0.130283 | standard |
| 7.93907 | 0.090605 | standard |
| 7.96322 | 0.0953731 | standard |
| 8.18313 | 0.120676 | standard |
| 8.20756 | 0.115305 | standard |
| 8.24611 | 0.11387 | standard |
| 8.27047 | 0.0984803 | standard |
| 7.18628 | 0.088093 | standard |
| 7.24332 | 0.10885 | standard |
| 7.27246 | 0.125307 | standard |
| 7.32943 | 0.134873 | standard |
| 7.46117 | 1.0 | standard |
| 7.84791 | 0.126928 | standard |
| 7.86933 | 0.140827 | standard |
| 7.93428 | 0.10218 | standard |
| 7.95577 | 0.106534 | standard |
| 8.18771 | 0.131387 | standard |
| 8.20934 | 0.127367 | standard |
| 8.24382 | 0.126123 | standard |
| 8.2654 | 0.11082 | standard |
| 7.1941 | 0.0987644 | standard |
| 7.24553 | 0.120397 | standard |
| 7.27168 | 0.136509 | standard |
| 7.32292 | 0.141921 | standard |
| 7.46006 | 1.0 | standard |
| 7.85284 | 0.139286 | standard |
| 7.87206 | 0.152533 | standard |
| 7.93063 | 0.11484 | standard |
| 7.94978 | 0.118971 | standard |
| 8.19131 | 0.143224 | standard |
| 8.21081 | 0.140551 | standard |
| 8.24192 | 0.139568 | standard |
| 8.26126 | 0.12377 | standard |
| 7.22854 | 0.205693 | standard |
| 7.2543 | 0.23216 | standard |
| 7.26721 | 0.249962 | standard |
| 7.29302 | 0.230228 | standard |
| 7.45141 | 1.00002 | standard |
| 7.48582 | 0.65234 | standard |
| 7.87554 | 0.258144 | standard |
| 7.88504 | 0.267275 | standard |
| 7.91446 | 0.239416 | standard |
| 7.92385 | 0.238332 | standard |
| 8.20823 | 0.258684 | standard |
| 8.21773 | 0.267725 | standard |
| 8.23357 | 0.269498 | standard |
| 8.24318 | 0.25201 | standard |
| 7.23973 | 0.244862 | standard |
| 7.2569 | 0.273086 | standard |
| 7.26547 | 0.284781 | standard |
| 7.28272 | 0.258619 | standard |
| 7.44019 | 0.876253 | standard |
| 7.4486 | 1.0 | standard |
| 7.48027 | 0.315598 | standard |
| 7.49034 | 0.614014 | standard |
| 7.50613 | 0.375622 | standard |
| 7.88332 | 0.296308 | standard |
| 7.88962 | 0.301875 | standard |
| 7.90926 | 0.286172 | standard |
| 7.91556 | 0.281581 | standard |
| 8.21393 | 0.296867 | standard |
| 8.2203 | 0.312803 | standard |
| 8.23082 | 0.313372 | standard |
| 8.2372 | 0.296235 | standard |
| 7.24518 | 0.264668 | standard |
| 7.25815 | 0.2952 | standard |
| 7.26461 | 0.301759 | standard |
| 7.27747 | 0.272419 | standard |
| 7.44044 | 0.958658 | standard |
| 7.4471 | 1.0 | standard |
| 7.46913 | 0.0978953 | standard |
| 7.49272 | 0.614722 | standard |
| 7.49608 | 0.554578 | standard |
| 7.50406 | 0.458962 | standard |
| 7.51062 | 0.343213 | standard |
| 7.88721 | 0.313594 | standard |
| 7.89196 | 0.318107 | standard |
| 7.90673 | 0.311415 | standard |
| 7.91136 | 0.306874 | standard |
| 8.21673 | 0.316962 | standard |
| 8.22153 | 0.334612 | standard |
| 8.22951 | 0.336089 | standard |
| 8.23419 | 0.318802 | standard |
| 7.24855 | 0.276487 | standard |
| 7.25882 | 0.307394 | standard |
| 7.26403 | 0.309367 | standard |
| 7.2743 | 0.278837 | standard |
| 7.4404 | 1.00009 | standard |
| 7.44629 | 0.968265 | standard |
| 7.46381 | 0.0873729 | standard |
| 7.49415 | 0.616039 | standard |
| 7.49658 | 0.582453 | standard |
| 7.50275 | 0.508503 | standard |
| 7.5084 | 0.386978 | standard |
| 7.88965 | 0.322791 | standard |
| 7.89338 | 0.327317 | standard |
| 7.9052 | 0.324797 | standard |
| 7.90893 | 0.320228 | standard |
| 8.21846 | 0.327123 | standard |
| 8.22235 | 0.345768 | standard |
| 8.22869 | 0.34764 | standard |
| 8.23246 | 0.32947 | standard |
| 7.25073 | 0.269941 | standard |
| 7.2593 | 0.299853 | standard |
| 7.26364 | 0.300874 | standard |
| 7.27222 | 0.271163 | standard |
| 7.4402 | 1.00008 | standard |
| 7.44568 | 0.892907 | standard |
| 7.46041 | 0.0838254 | standard |
| 7.49512 | 0.599096 | standard |
| 7.50199 | 0.509965 | standard |
| 7.50695 | 0.395785 | standard |
| 7.8912 | 0.311905 | standard |
| 7.89441 | 0.316634 | standard |
| 7.90418 | 0.317767 | standard |
| 7.90727 | 0.31316 | standard |
| 8.21962 | 0.319015 | standard |
| 8.22287 | 0.337601 | standard |
| 8.22806 | 0.3376 | standard |
| 8.23131 | 0.319012 | standard |
| 7.25221 | 0.265272 | standard |
| 7.25959 | 0.294183 | standard |
| 7.26336 | 0.29436 | standard |
| 7.27063 | 0.265635 | standard |
| 7.44012 | 1.00006 | standard |
| 7.44539 | 0.841987 | standard |
| 7.45794 | 0.0837504 | standard |
| 7.49585 | 0.587855 | standard |
| 7.50153 | 0.504394 | standard |
| 7.50592 | 0.402287 | standard |
| 7.89238 | 0.308524 | standard |
| 7.89501 | 0.312816 | standard |
| 7.90347 | 0.312815 | standard |
| 7.9061 | 0.308522 | standard |
| 8.2205 | 0.316094 | standard |
| 8.22316 | 0.332904 | standard |
| 8.22777 | 0.332903 | standard |
| 8.23043 | 0.316093 | standard |
| 7.25291 | 0.263837 | standard |
| 7.25979 | 0.294698 | standard |
| 7.26316 | 0.294706 | standard |
| 7.27004 | 0.263877 | standard |
| 7.44002 | 1.00002 | standard |
| 7.44532 | 0.816081 | standard |
| 7.44954 | 0.306207 | standard |
| 7.45691 | 0.0854232 | standard |
| 7.49621 | 0.583604 | standard |
| 7.50124 | 0.501607 | standard |
| 7.50553 | 0.407061 | standard |
| 7.89276 | 0.303733 | standard |
| 7.89532 | 0.308175 | standard |
| 7.90316 | 0.308174 | standard |
| 7.90572 | 0.303731 | standard |
| 8.22078 | 0.311262 | standard |
| 8.22338 | 0.329206 | standard |
| 8.22756 | 0.329206 | standard |
| 8.23015 | 0.311261 | standard |
| 7.2534 | 0.256914 | standard |
| 7.25989 | 0.286675 | standard |
| 7.26306 | 0.286682 | standard |
| 7.26955 | 0.256946 | standard |
| 7.43944 | 1.00003 | standard |
| 7.44533 | 0.770093 | standard |
| 7.45603 | 0.0845255 | standard |
| 7.49648 | 0.57663 | standard |
| 7.50108 | 0.479445 | standard |
| 7.50516 | 0.404063 | standard |
| 7.89315 | 0.296703 | standard |
| 7.89553 | 0.300923 | standard |
| 7.90297 | 0.304129 | standard |
| 7.90522 | 0.300107 | standard |
| 8.22107 | 0.303973 | standard |
| 8.22347 | 0.320841 | standard |
| 8.22746 | 0.32084 | standard |
| 8.22986 | 0.303972 | standard |
| 7.25429 | 0.248957 | standard |
| 7.26008 | 0.276723 | standard |
| 7.26297 | 0.276923 | standard |
| 7.26865 | 0.249355 | standard |
| 7.43957 | 1.00003 | standard |
| 7.44509 | 0.726663 | standard |
| 7.45463 | 0.0843712 | standard |
| 7.49701 | 0.557784 | standard |
| 7.50086 | 0.457777 | standard |
| 7.50454 | 0.405715 | standard |
| 7.89384 | 0.288185 | standard |
| 7.89593 | 0.292361 | standard |
| 7.90245 | 0.292361 | standard |
| 7.90455 | 0.288184 | standard |
| 8.22156 | 0.295068 | standard |
| 8.22368 | 0.311054 | standard |
| 8.22725 | 0.311054 | standard |
| 8.22937 | 0.295068 | standard |
| 7.25469 | 0.244879 | standard |
| 7.26018 | 0.272965 | standard |
| 7.26287 | 0.273171 | standard |
| 7.26826 | 0.245288 | standard |
| 7.43968 | 1.00007 | standard |
| 7.44504 | 0.70089 | standard |
| 7.44809 | 0.257886 | standard |
| 7.45399 | 0.0851341 | standard |
| 7.49708 | 0.56113 | standard |
| 7.50077 | 0.440515 | standard |
| 7.50437 | 0.39899 | standard |
| 7.89413 | 0.282599 | standard |
| 7.89614 | 0.286678 | standard |
| 7.90235 | 0.286678 | standard |
| 7.90436 | 0.282598 | standard |
| 8.22175 | 0.289524 | standard |
| 8.22378 | 0.305705 | standard |
| 8.22716 | 0.308968 | standard |
| 8.22907 | 0.293633 | standard |
| 7.25509 | 0.243749 | standard |
| 7.26017 | 0.270683 | standard |
| 7.26278 | 0.270469 | standard |
| 7.26796 | 0.243352 | standard |
| 7.4398 | 1.00054 | standard |
| 7.4449 | 0.695337 | standard |
| 7.4534 | 0.0868019 | standard |
| 7.49733 | 0.560437 | standard |
| 7.50074 | 0.42895 | standard |
| 7.50231 | 0.396711 | standard |
| 7.50408 | 0.406857 | standard |
| 7.89443 | 0.284392 | standard |
| 7.89623 | 0.288255 | standard |
| 7.90214 | 0.284501 | standard |
| 7.90406 | 0.280399 | standard |
| 8.22194 | 0.28724 | standard |
| 8.22388 | 0.303571 | standard |
| 8.22705 | 0.303571 | standard |
| 8.22899 | 0.28724 | standard |
| 7.25657 | 0.236395 | standard |
| 7.26056 | 0.26459 | standard |
| 7.26248 | 0.264591 | standard |
| 7.26648 | 0.236402 | standard |
| 7.43318 | 0.0400309 | standard |
| 7.44086 | 1.00001 | standard |
| 7.44456 | 0.616341 | standard |
| 7.44791 | 0.207171 | standard |
| 7.45093 | 0.0950276 | standard |
| 7.49791 | 0.565957 | standard |
| 7.5022 | 0.407225 | standard |
| 7.50321 | 0.42243 | standard |
| 7.89549 | 0.273101 | standard |
| 7.89695 | 0.277143 | standard |
| 7.90143 | 0.277143 | standard |
| 7.90289 | 0.2731 | standard |
| 8.22271 | 0.279679 | standard |
| 8.22419 | 0.295301 | standard |
| 8.22664 | 0.295301 | standard |
| 8.22812 | 0.279679 | standard |