1-{[3-(Trifluoromethyl)phenyl]sulfonyl}pyrrolidine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04087 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H12F3NO2S/c12-11(13,14)9-4-3-5-10(8-9)18(16,17)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2 | |
| Note 1 | 26,27,28,29?19,20,21,22 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-{[3-(Trifluoromethyl)phenyl]sulfonyl}pyrrolidine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | 1.739 | -14.0 | 6.3 | 6.3 | 0 | 0 | 0 | 7.347 | 7.347 | 0 | 0 | 0 |
| 20 | 0 | 1.739 | 6.3 | 6.3 | 0 | 0 | 0 | 7.347 | 7.347 | 0 | 0 | 0 |
| 21 | 0 | 0 | 1.739 | -14.0 | 0 | 0 | 0 | 0 | 0 | 7.347 | 7.347 | 0 |
| 22 | 0 | 0 | 0 | 1.739 | 0 | 0 | 0 | 0 | 0 | 7.347 | 7.347 | 0 |
| 23 | 0 | 0 | 0 | 0 | 7.849 | 8.49 | 8.49 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 8.126 | 0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 8.067 | 0 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.285 | -14.0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.285 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.285 | -14.0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.285 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.202 |
Spectra
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.71804 | 0.054935 | standard |
| 1.72697 | 0.407258 | standard |
| 1.73407 | 0.445083 | standard |
| 1.73916 | 1.00039 | standard |
| 1.74425 | 0.445398 | standard |
| 1.75131 | 0.407918 | standard |
| 1.76037 | 0.0542819 | standard |
| 3.25627 | 0.0219533 | standard |
| 3.2725 | 0.426857 | standard |
| 3.27744 | 0.317993 | standard |
| 3.28466 | 0.993253 | standard |
| 3.29195 | 0.31988 | standard |
| 3.29679 | 0.427848 | standard |
| 3.31311 | 0.021881 | standard |
| 7.83453 | 0.155139 | standard |
| 7.84871 | 0.34001 | standard |
| 7.86279 | 0.194075 | standard |
| 8.06057 | 0.363985 | standard |
| 8.07465 | 0.321353 | standard |
| 8.11929 | 0.359923 | standard |
| 8.13337 | 0.325802 | standard |
| 8.20181 | 0.67442 | standard |
| 1.54862 | 0.314779 | standard |
| 1.65087 | 0.433699 | standard |
| 1.72956 | 0.920336 | standard |
| 1.80469 | 0.481719 | standard |
| 1.90979 | 0.489415 | standard |
| 2.0532 | 0.0769821 | standard |
| 2.87238 | 0.0357621 | standard |
| 3.11565 | 0.504924 | standard |
| 3.18854 | 0.357545 | standard |
| 3.28487 | 1.0 | standard |
| 3.46687 | 0.318987 | standard |
| 7.58214 | 0.0461511 | standard |
| 7.68351 | 0.0438011 | standard |
| 7.78498 | 0.0774891 | standard |
| 7.86718 | 0.203811 | standard |
| 7.96941 | 0.669815 | standard |
| 8.02191 | 0.815857 | standard |
| 8.20095 | 0.797045 | standard |
| 8.29876 | 0.141663 | standard |
| 1.61347 | 0.350245 | standard |
| 1.68297 | 0.443481 | standard |
| 1.73464 | 0.975914 | standard |
| 1.785 | 0.471414 | standard |
| 1.85571 | 0.467728 | standard |
| 1.95014 | 0.0669953 | standard |
| 3.00628 | 0.0292961 | standard |
| 3.16865 | 0.48609 | standard |
| 3.21799 | 0.345029 | standard |
| 3.28531 | 1.0 | standard |
| 3.36241 | 0.309473 | standard |
| 3.40915 | 0.358513 | standard |
| 7.67885 | 0.0649125 | standard |
| 7.74778 | 0.0392442 | standard |
| 7.81144 | 0.175009 | standard |
| 7.87923 | 0.123067 | standard |
| 7.94505 | 0.436462 | standard |
| 8.02475 | 0.56796 | standard |
| 8.0734 | 0.497554 | standard |
| 8.13952 | 0.294093 | standard |
| 8.20246 | 0.807872 | standard |
| 1.64553 | 0.368044 | standard |
| 1.69786 | 0.443957 | standard |
| 1.7366 | 0.990052 | standard |
| 1.77451 | 0.46346 | standard |
| 1.82761 | 0.454095 | standard |
| 1.89777 | 0.0628584 | standard |
| 3.07442 | 0.0276842 | standard |
| 3.19652 | 0.473846 | standard |
| 3.23346 | 0.338054 | standard |
| 3.2852 | 1.00001 | standard |
| 3.34215 | 0.31077 | standard |
| 3.37786 | 0.379544 | standard |
| 3.49948 | 0.019623 | standard |
| 7.72526 | 0.0800467 | standard |
| 7.76802 | 0.0295731 | standard |
| 7.82717 | 0.246273 | standard |
| 7.89141 | 0.0829871 | standard |
| 7.92925 | 0.3624 | standard |
| 8.02912 | 0.501609 | standard |
| 8.08507 | 0.470348 | standard |
| 8.12441 | 0.278562 | standard |
| 8.20071 | 0.829996 | standard |
| 1.59922 | 0.0520011 | standard |
| 1.65614 | 0.371802 | standard |
| 1.7027 | 0.444057 | standard |
| 1.73714 | 0.995653 | standard |
| 1.77094 | 0.461807 | standard |
| 1.81809 | 0.449399 | standard |
| 1.88022 | 0.0617814 | standard |
| 3.09743 | 0.0269753 | standard |
| 3.20599 | 0.469669 | standard |
| 3.23893 | 0.335577 | standard |
| 3.28512 | 1.0 | standard |
| 3.33552 | 0.31266 | standard |
| 3.36735 | 0.383951 | standard |
| 3.47563 | 0.0197151 | standard |
| 7.74031 | 0.0864922 | standard |
| 7.8316 | 0.267788 | standard |
| 7.92288 | 0.339757 | standard |
| 8.03159 | 0.486721 | standard |
| 8.08883 | 0.472147 | standard |
| 8.11845 | 0.291301 | standard |
| 8.2014 | 0.755973 | standard |
| 1.61341 | 0.0518981 | standard |
| 1.66464 | 0.377357 | standard |
| 1.7066 | 0.443866 | standard |
| 1.73754 | 0.998558 | standard |
| 1.76784 | 0.460267 | standard |
| 1.81039 | 0.443995 | standard |
| 1.86621 | 0.0615291 | standard |
| 3.11588 | 0.0264442 | standard |
| 3.21364 | 0.464589 | standard |
| 3.24334 | 0.334541 | standard |
| 3.28506 | 1.0 | standard |
| 3.33029 | 0.313718 | standard |
| 3.35896 | 0.389871 | standard |
| 3.45659 | 0.0199471 | standard |
| 7.7522 | 0.092268 | standard |
| 7.83479 | 0.283312 | standard |
| 7.91741 | 0.322011 | standard |
| 8.03391 | 0.476058 | standard |
| 8.09192 | 0.477227 | standard |
| 8.11297 | 0.316515 | standard |
| 8.17701 | 0.331787 | standard |
| 8.20165 | 0.726913 | standard |
| 1.6757 | 0.0552279 | standard |
| 1.70231 | 0.404379 | standard |
| 1.72332 | 0.452846 | standard |
| 1.73878 | 1.00008 | standard |
| 1.754 | 0.44438 | standard |
| 1.77524 | 0.414409 | standard |
| 1.80268 | 0.0547013 | standard |
| 3.20004 | 0.021624 | standard |
| 3.24863 | 0.435232 | standard |
| 3.26349 | 0.320735 | standard |
| 3.28477 | 0.997268 | standard |
| 3.30702 | 0.322581 | standard |
| 3.32145 | 0.421694 | standard |
| 3.37045 | 0.022161 | standard |
| 7.8033 | 0.124836 | standard |
| 7.84544 | 0.329164 | standard |
| 7.88758 | 0.241203 | standard |
| 8.0483 | 0.412294 | standard |
| 8.09061 | 0.317095 | standard |
| 8.10669 | 0.421947 | standard |
| 8.14885 | 0.301561 | standard |
| 8.20181 | 0.684206 | standard |
| 1.69688 | 0.055247 | standard |
| 1.71469 | 0.408539 | standard |
| 1.72872 | 0.447734 | standard |
| 1.73903 | 1.0 | standard |
| 1.7492 | 0.443832 | standard |
| 1.76335 | 0.408352 | standard |
| 1.78152 | 0.0545756 | standard |
| 3.22801 | 0.021567 | standard |
| 3.26056 | 0.429895 | standard |
| 3.27043 | 0.319044 | standard |
| 3.2847 | 0.995376 | standard |
| 3.29941 | 0.322552 | standard |
| 3.30913 | 0.426845 | standard |
| 3.34157 | 0.020909 | standard |
| 7.81926 | 0.139033 | standard |
| 7.84747 | 0.336178 | standard |
| 7.87568 | 0.216752 | standard |
| 8.05418 | 0.387936 | standard |
| 8.08238 | 0.305802 | standard |
| 8.11274 | 0.382005 | standard |
| 8.141 | 0.312207 | standard |
| 8.20181 | 0.67823 | standard |
| 1.70745 | 0.0550714 | standard |
| 1.72085 | 0.406712 | standard |
| 1.73136 | 0.445927 | standard |
| 1.73913 | 1.0 | standard |
| 1.74672 | 0.444232 | standard |
| 1.75736 | 0.407435 | standard |
| 1.77097 | 0.0539161 | standard |
| 3.24219 | 0.0213 | standard |
| 3.26655 | 0.428724 | standard |
| 3.27391 | 0.318328 | standard |
| 3.28468 | 0.991548 | standard |
| 3.2957 | 0.319956 | standard |
| 3.30294 | 0.426624 | standard |
| 3.32735 | 0.021384 | standard |
| 7.82699 | 0.146533 | standard |
| 7.84821 | 0.337849 | standard |
| 7.86933 | 0.204764 | standard |
| 8.0573 | 0.375404 | standard |
| 8.07847 | 0.312418 | standard |
| 8.11597 | 0.370012 | standard |
| 8.13714 | 0.318549 | standard |
| 8.20181 | 0.67464 | standard |
| 1.71381 | 0.0548553 | standard |
| 1.72454 | 0.407811 | standard |
| 1.733 | 0.448726 | standard |
| 1.73913 | 1.0 | standard |
| 1.74527 | 0.442958 | standard |
| 1.75376 | 0.407581 | standard |
| 1.7646 | 0.0544082 | standard |
| 3.25058 | 0.0221159 | standard |
| 3.27014 | 0.428821 | standard |
| 3.27603 | 0.318668 | standard |
| 3.28466 | 0.993408 | standard |
| 3.29343 | 0.321049 | standard |
| 3.29925 | 0.428429 | standard |
| 3.31882 | 0.0219777 | standard |
| 7.83155 | 0.151852 | standard |
| 7.84851 | 0.339661 | standard |
| 7.86546 | 0.198523 | standard |
| 8.05923 | 0.368744 | standard |
| 8.07619 | 0.317834 | standard |
| 8.11795 | 0.364121 | standard |
| 8.13486 | 0.323241 | standard |
| 8.20181 | 0.675332 | standard |
| 1.71804 | 0.0551108 | standard |
| 1.72697 | 0.407912 | standard |
| 1.73407 | 0.445472 | standard |
| 1.73916 | 1.00038 | standard |
| 1.74425 | 0.445814 | standard |
| 1.75131 | 0.408405 | standard |
| 1.76037 | 0.0543597 | standard |
| 3.25627 | 0.0219682 | standard |
| 3.2725 | 0.427687 | standard |
| 3.27745 | 0.31823 | standard |
| 3.28466 | 0.993264 | standard |
| 3.29195 | 0.32018 | standard |
| 3.29679 | 0.428333 | standard |
| 3.3131 | 0.0217563 | standard |
| 7.83453 | 0.155311 | standard |
| 7.84871 | 0.340388 | standard |
| 7.86279 | 0.194291 | standard |
| 8.06057 | 0.36439 | standard |
| 8.07465 | 0.32171 | standard |
| 8.11929 | 0.360324 | standard |
| 8.13337 | 0.326165 | standard |
| 8.20181 | 0.67517 | standard |
| 1.72106 | 0.0546947 | standard |
| 1.72874 | 0.407468 | standard |
| 1.73473 | 0.448457 | standard |
| 1.73916 | 1.00052 | standard |
| 1.74355 | 0.444036 | standard |
| 1.74961 | 0.40726 | standard |
| 1.75729 | 0.0547726 | standard |
| 3.2603 | 0.0218225 | standard |
| 3.27427 | 0.428947 | standard |
| 3.27847 | 0.319314 | standard |
| 3.28465 | 0.993969 | standard |
| 3.29088 | 0.320392 | standard |
| 3.29502 | 0.429597 | standard |
| 3.30903 | 0.0215095 | standard |
| 7.83671 | 0.157841 | standard |
| 7.84881 | 0.340717 | standard |
| 7.8609 | 0.191199 | standard |
| 8.06146 | 0.360946 | standard |
| 8.07361 | 0.323871 | standard |
| 8.12018 | 0.357329 | standard |
| 8.13238 | 0.328093 | standard |
| 8.20181 | 0.674846 | standard |
| 1.72224 | 0.0549062 | standard |
| 1.72943 | 0.407702 | standard |
| 1.73508 | 0.447799 | standard |
| 1.73919 | 1.00058 | standard |
| 1.74326 | 0.445313 | standard |
| 1.74892 | 0.407587 | standard |
| 1.75613 | 0.0544586 | standard |
| 3.26193 | 0.0215892 | standard |
| 3.27496 | 0.429352 | standard |
| 3.27888 | 0.319091 | standard |
| 3.28465 | 0.992819 | standard |
| 3.29051 | 0.319051 | standard |
| 3.29433 | 0.429158 | standard |
| 3.30737 | 0.0219455 | standard |
| 7.8375 | 0.159 | standard |
| 7.84881 | 0.341171 | standard |
| 7.86011 | 0.190166 | standard |
| 8.06186 | 0.359997 | standard |
| 8.07316 | 0.325691 | standard |
| 8.12058 | 0.356618 | standard |
| 8.13188 | 0.329326 | standard |
| 8.20181 | 0.675425 | standard |
| 1.72334 | 0.0550005 | standard |
| 1.73006 | 0.408172 | standard |
| 1.73532 | 0.446236 | standard |
| 1.73919 | 1.00061 | standard |
| 1.743 | 0.442177 | standard |
| 1.74829 | 0.40779 | standard |
| 1.75505 | 0.0539777 | standard |
| 3.26333 | 0.0215696 | standard |
| 3.27555 | 0.428465 | standard |
| 3.27918 | 0.317638 | standard |
| 3.28465 | 0.993864 | standard |
| 3.29011 | 0.319765 | standard |
| 3.29374 | 0.42811 | standard |
| 3.30598 | 0.0218341 | standard |
| 7.8383 | 0.159727 | standard |
| 7.8489 | 0.340938 | standard |
| 7.85951 | 0.188919 | standard |
| 8.06221 | 0.357919 | standard |
| 8.07282 | 0.325814 | standard |
| 8.12097 | 0.355292 | standard |
| 8.13158 | 0.329741 | standard |
| 8.20181 | 0.674703 | standard |
| 1.72508 | 0.0545546 | standard |
| 1.73109 | 0.408633 | standard |
| 1.73581 | 0.447142 | standard |
| 1.73919 | 1.00079 | standard |
| 1.7426 | 0.444114 | standard |
| 1.74731 | 0.409281 | standard |
| 1.75327 | 0.0548827 | standard |
| 3.26568 | 0.0220508 | standard |
| 3.27653 | 0.428409 | standard |
| 3.27984 | 0.319262 | standard |
| 3.28465 | 0.997877 | standard |
| 3.28945 | 0.321733 | standard |
| 3.29271 | 0.430069 | standard |
| 3.30359 | 0.0220301 | standard |
| 7.83949 | 0.161635 | standard |
| 7.8489 | 0.341949 | standard |
| 7.85832 | 0.187649 | standard |
| 8.06275 | 0.357451 | standard |
| 8.07217 | 0.328763 | standard |
| 8.12147 | 0.354528 | standard |
| 8.13094 | 0.331111 | standard |
| 8.20181 | 0.676254 | standard |
| 1.7259 | 0.0552733 | standard |
| 1.7315 | 0.408096 | standard |
| 1.73593 | 0.450139 | standard |
| 1.73919 | 1.00086 | standard |
| 1.74241 | 0.447314 | standard |
| 1.74687 | 0.408223 | standard |
| 1.75259 | 0.0547124 | standard |
| 3.26671 | 0.0222177 | standard |
| 3.27698 | 0.430319 | standard |
| 3.28007 | 0.318816 | standard |
| 3.28465 | 0.996295 | standard |
| 3.28922 | 0.321964 | standard |
| 3.29232 | 0.429369 | standard |
| 3.30258 | 0.022096 | standard |
| 7.83998 | 0.162477 | standard |
| 7.8489 | 0.342441 | standard |
| 7.85783 | 0.187153 | standard |
| 8.06305 | 0.357093 | standard |
| 8.07197 | 0.329869 | standard |
| 8.12177 | 0.354351 | standard |
| 8.13069 | 0.332775 | standard |
| 8.20181 | 0.677062 | standard |
| 1.72645 | 0.054385 | standard |
| 1.7319 | 0.40789 | standard |
| 1.73606 | 0.447133 | standard |
| 1.73919 | 1.0009 | standard |
| 1.7423 | 0.447169 | standard |
| 1.74652 | 0.40818 | standard |
| 1.75189 | 0.0548643 | standard |
| 3.26762 | 0.0215355 | standard |
| 3.27737 | 0.429509 | standard |
| 3.28031 | 0.320642 | standard |
| 3.28465 | 0.994214 | standard |
| 3.28899 | 0.32115 | standard |
| 3.29192 | 0.428396 | standard |
| 3.30168 | 0.0216206 | standard |
| 7.84048 | 0.162799 | standard |
| 7.8489 | 0.341845 | standard |
| 7.85743 | 0.186091 | standard |
| 8.06325 | 0.355748 | standard |
| 8.07168 | 0.329928 | standard |
| 8.12197 | 0.353033 | standard |
| 8.13049 | 0.332576 | standard |
| 8.20181 | 0.675749 | standard |
| 1.72942 | 0.0548536 | standard |
| 1.7336 | 0.408109 | standard |
| 1.73684 | 0.449952 | standard |
| 1.73922 | 1.0 | standard |
| 1.74154 | 0.444428 | standard |
| 1.74484 | 0.405036 | standard |
| 1.74893 | 0.0547281 | standard |
| 3.27151 | 0.022023 | standard |
| 3.27904 | 0.428093 | standard |
| 3.28136 | 0.322025 | standard |
| 3.28465 | 0.990848 | standard |
| 3.28795 | 0.321111 | standard |
| 3.29025 | 0.42714 | standard |
| 3.29776 | 0.0213552 | standard |
| 7.84246 | 0.164818 | standard |
| 7.849 | 0.34111 | standard |
| 7.85555 | 0.182771 | standard |
| 8.06414 | 0.351581 | standard |
| 8.07068 | 0.33174 | standard |
| 8.12296 | 0.349682 | standard |
| 8.1294 | 0.334008 | standard |
| 8.20181 | 0.673821 | standard |