N1-(3-chloro-4-fluorophenyl)-2-(methylthio)acetamide
Simulation outputs:
|
Parameter | Value | |||||||
| Field strength | 600.01(MHz) | ||||||||
| RMSD of the fit | 0.01606 | ||||||||
| Temperature | 298 K | ||||||||
| pH | 7.4 | ||||||||
| InChI | InChI=1S/C9H9ClFNOS/c1-14-5-9(13)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,12,13) | ||||||||
| Note 1 | contaminant 3.53,3.63 | ||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N1-(3-chloro-4-fluorophenyl)-2-(methylthio)acetamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | |
|---|---|---|---|---|---|---|---|---|
| 15 | 2.192 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.192 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.192 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.346 | 8.969 | 2.787 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.273 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.649 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 3.391 | -14.0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.391 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888889 | standard |
| 7.25668 | 0.0921023 | standard |
| 7.27179 | 0.20335 | standard |
| 7.28688 | 0.115712 | standard |
| 7.33354 | 0.0732817 | standard |
| 7.33835 | 0.0861086 | standard |
| 7.34035 | 0.0868557 | standard |
| 7.34531 | 0.0809808 | standard |
| 7.34825 | 0.0712217 | standard |
| 7.35314 | 0.0713406 | standard |
| 7.35529 | 0.0691978 | standard |
| 7.36007 | 0.0510335 | standard |
| 7.64103 | 0.127939 | standard |
| 7.64548 | 0.132803 | standard |
| 7.65241 | 0.132802 | standard |
| 7.65686 | 0.127937 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888762 | standard |
| 6.97482 | 0.0161821 | standard |
| 7.23066 | 0.191869 | standard |
| 7.35064 | 0.158669 | standard |
| 7.39878 | 0.209192 | standard |
| 7.56955 | 0.143727 | standard |
| 7.7333 | 0.116158 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.889058 | standard |
| 7.07699 | 0.0241643 | standard |
| 7.22753 | 0.175216 | standard |
| 7.26133 | 0.18253 | standard |
| 7.29629 | 0.123343 | standard |
| 7.33765 | 0.157453 | standard |
| 7.37274 | 0.207916 | standard |
| 7.51985 | 0.0393283 | standard |
| 7.58542 | 0.124767 | standard |
| 7.60183 | 0.123807 | standard |
| 7.69472 | 0.12064 | standard |
| 7.71639 | 0.110845 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.889338 | standard |
| 7.12941 | 0.03361 | standard |
| 7.24474 | 0.174187 | standard |
| 7.27601 | 0.163077 | standard |
| 7.33214 | 0.152795 | standard |
| 7.35796 | 0.199777 | standard |
| 7.41528 | 0.047661 | standard |
| 7.441 | 0.0301781 | standard |
| 7.47026 | 0.0300011 | standard |
| 7.59616 | 0.127834 | standard |
| 7.61773 | 0.124428 | standard |
| 7.68035 | 0.127005 | standard |
| 7.70382 | 0.116025 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.889377 | standard |
| 7.14691 | 0.0377654 | standard |
| 7.24889 | 0.168258 | standard |
| 7.28192 | 0.146498 | standard |
| 7.31712 | 0.141672 | standard |
| 7.35048 | 0.183285 | standard |
| 7.40698 | 0.0482194 | standard |
| 7.4293 | 0.0323681 | standard |
| 7.45495 | 0.029143 | standard |
| 7.60109 | 0.128763 | standard |
| 7.62216 | 0.125455 | standard |
| 7.67622 | 0.128952 | standard |
| 7.69853 | 0.118028 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.889461 | standard |
| 7.1608 | 0.0415666 | standard |
| 7.25192 | 0.165316 | standard |
| 7.28816 | 0.133511 | standard |
| 7.31466 | 0.151255 | standard |
| 7.33955 | 0.180264 | standard |
| 7.37608 | 0.066465 | standard |
| 7.40024 | 0.0489874 | standard |
| 7.41968 | 0.0346192 | standard |
| 7.44305 | 0.029519 | standard |
| 7.5023 | 0.00995712 | standard |
| 7.60517 | 0.129637 | standard |
| 7.62542 | 0.1265 | standard |
| 7.67296 | 0.130553 | standard |
| 7.69403 | 0.119747 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.889247 | standard |
| 7.2209 | 0.0650884 | standard |
| 7.26617 | 0.179327 | standard |
| 7.31199 | 0.198891 | standard |
| 7.32544 | 0.102229 | standard |
| 7.33355 | 0.0936575 | standard |
| 7.34699 | 0.0900038 | standard |
| 7.35719 | 0.0619059 | standard |
| 7.37047 | 0.0563471 | standard |
| 7.37812 | 0.0493967 | standard |
| 7.39175 | 0.035709 | standard |
| 7.4168 | 0.00600912 | standard |
| 7.62581 | 0.130654 | standard |
| 7.63821 | 0.130945 | standard |
| 7.6599 | 0.134039 | standard |
| 7.67239 | 0.12575 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888823 | standard |
| 7.23943 | 0.0748093 | standard |
| 7.26959 | 0.1871 | standard |
| 7.29973 | 0.119812 | standard |
| 7.32256 | 0.0818541 | standard |
| 7.33171 | 0.0869172 | standard |
| 7.33622 | 0.0865955 | standard |
| 7.34567 | 0.0819968 | standard |
| 7.35196 | 0.0630968 | standard |
| 7.36141 | 0.0602521 | standard |
| 7.36603 | 0.0562548 | standard |
| 7.37544 | 0.0395375 | standard |
| 7.39007 | 0.002963 | standard |
| 7.63328 | 0.127244 | standard |
| 7.64195 | 0.130395 | standard |
| 7.65603 | 0.131594 | standard |
| 7.66472 | 0.125527 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888876 | standard |
| 7.24821 | 0.0828836 | standard |
| 7.27084 | 0.194542 | standard |
| 7.29345 | 0.116896 | standard |
| 7.32786 | 0.0769203 | standard |
| 7.33484 | 0.0857471 | standard |
| 7.33809 | 0.086226 | standard |
| 7.34531 | 0.0811578 | standard |
| 7.34984 | 0.0666767 | standard |
| 7.35717 | 0.0653407 | standard |
| 7.3604 | 0.0625949 | standard |
| 7.36761 | 0.0445676 | standard |
| 7.37747 | 0.003454 | standard |
| 7.63713 | 0.126717 | standard |
| 7.64375 | 0.131308 | standard |
| 7.65419 | 0.131427 | standard |
| 7.66081 | 0.126518 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888889 | standard |
| 7.25332 | 0.0882668 | standard |
| 7.27144 | 0.199643 | standard |
| 7.28954 | 0.116099 | standard |
| 7.33127 | 0.0750702 | standard |
| 7.33684 | 0.0852797 | standard |
| 7.33947 | 0.0860061 | standard |
| 7.34523 | 0.0808342 | standard |
| 7.3489 | 0.0690071 | standard |
| 7.35473 | 0.0686878 | standard |
| 7.35735 | 0.0663625 | standard |
| 7.36306 | 0.0482987 | standard |
| 7.37015 | 0.00399404 | standard |
| 7.63946 | 0.127974 | standard |
| 7.64478 | 0.132805 | standard |
| 7.65311 | 0.132804 | standard |
| 7.65843 | 0.127971 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888843 | standard |
| 7.25668 | 0.0920932 | standard |
| 7.27179 | 0.203339 | standard |
| 7.28688 | 0.115712 | standard |
| 7.33354 | 0.0732706 | standard |
| 7.33835 | 0.086103 | standard |
| 7.34035 | 0.0868435 | standard |
| 7.34531 | 0.0809798 | standard |
| 7.34825 | 0.0712227 | standard |
| 7.35314 | 0.0713396 | standard |
| 7.35529 | 0.0691968 | standard |
| 7.36007 | 0.0510332 | standard |
| 7.64103 | 0.127928 | standard |
| 7.64548 | 0.132801 | standard |
| 7.65241 | 0.132791 | standard |
| 7.65686 | 0.127936 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888886 | standard |
| 7.25906 | 0.0949402 | standard |
| 7.27198 | 0.205455 | standard |
| 7.2849 | 0.115443 | standard |
| 7.33522 | 0.072564 | standard |
| 7.33931 | 0.0857094 | standard |
| 7.34107 | 0.0865211 | standard |
| 7.3453 | 0.0813127 | standard |
| 7.34778 | 0.0727306 | standard |
| 7.35206 | 0.0735978 | standard |
| 7.35381 | 0.0717025 | standard |
| 7.35798 | 0.053031 | standard |
| 7.64213 | 0.127581 | standard |
| 7.64601 | 0.132573 | standard |
| 7.65188 | 0.132572 | standard |
| 7.65576 | 0.12758 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.88886 | standard |
| 7.25999 | 0.0960917 | standard |
| 7.27206 | 0.206496 | standard |
| 7.28412 | 0.115185 | standard |
| 7.33592 | 0.0723765 | standard |
| 7.33969 | 0.0852802 | standard |
| 7.34138 | 0.086125 | standard |
| 7.34528 | 0.0807044 | standard |
| 7.34772 | 0.0726736 | standard |
| 7.35165 | 0.0740113 | standard |
| 7.35334 | 0.0721635 | standard |
| 7.35718 | 0.0539177 | standard |
| 7.6426 | 0.127644 | standard |
| 7.64618 | 0.132561 | standard |
| 7.65171 | 0.132555 | standard |
| 7.65529 | 0.127649 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888688 | standard |
| 7.26077 | 0.0971042 | standard |
| 7.27208 | 0.20761 | standard |
| 7.28339 | 0.115248 | standard |
| 7.33658 | 0.0724503 | standard |
| 7.34003 | 0.0844975 | standard |
| 7.34173 | 0.0854574 | standard |
| 7.34529 | 0.0808902 | standard |
| 7.34762 | 0.0731741 | standard |
| 7.35121 | 0.0742109 | standard |
| 7.3529 | 0.0722509 | standard |
| 7.3564 | 0.0548314 | standard |
| 7.64298 | 0.127383 | standard |
| 7.64637 | 0.132399 | standard |
| 7.65152 | 0.132377 | standard |
| 7.65491 | 0.127405 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.88888 | standard |
| 7.26215 | 0.0986734 | standard |
| 7.27221 | 0.209132 | standard |
| 7.28226 | 0.115111 | standard |
| 7.33757 | 0.0715061 | standard |
| 7.34074 | 0.0854605 | standard |
| 7.34212 | 0.0863861 | standard |
| 7.3454 | 0.0818173 | standard |
| 7.34731 | 0.0749706 | standard |
| 7.35062 | 0.076188 | standard |
| 7.352 | 0.0744016 | standard |
| 7.35522 | 0.0559787 | standard |
| 7.6436 | 0.127283 | standard |
| 7.64666 | 0.132166 | standard |
| 7.65118 | 0.132388 | standard |
| 7.65424 | 0.12705 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888889 | standard |
| 7.26271 | 0.0993852 | standard |
| 7.27226 | 0.210209 | standard |
| 7.2818 | 0.115043 | standard |
| 7.33799 | 0.0715144 | standard |
| 7.34094 | 0.0849139 | standard |
| 7.34231 | 0.0858825 | standard |
| 7.34537 | 0.08131 | standard |
| 7.34725 | 0.0746578 | standard |
| 7.35047 | 0.0772457 | standard |
| 7.35166 | 0.0757244 | standard |
| 7.3548 | 0.056366 | standard |
| 7.6439 | 0.127149 | standard |
| 7.64681 | 0.132303 | standard |
| 7.65108 | 0.1323 | standard |
| 7.65399 | 0.127151 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888833 | standard |
| 7.2632 | 0.100283 | standard |
| 7.27226 | 0.210442 | standard |
| 7.28131 | 0.114724 | standard |
| 7.33839 | 0.071056 | standard |
| 7.34126 | 0.0855821 | standard |
| 7.34249 | 0.0865095 | standard |
| 7.34546 | 0.0819642 | standard |
| 7.34716 | 0.0757776 | standard |
| 7.35016 | 0.0772491 | standard |
| 7.35138 | 0.075559 | standard |
| 7.35429 | 0.0570135 | standard |
| 7.64418 | 0.127562 | standard |
| 7.64689 | 0.132559 | standard |
| 7.651 | 0.132553 | standard |
| 7.65371 | 0.127567 | standard |
| 2.19161 | 1.0 | standard |
| 3.39088 | 0.888889 | standard |
| 7.26545 | 0.103332 | standard |
| 7.27238 | 0.211864 | standard |
| 7.27932 | 0.114802 | standard |
| 7.34006 | 0.0698857 | standard |
| 7.34234 | 0.0864624 | standard |
| 7.3432 | 0.0873491 | standard |
| 7.34555 | 0.081406 | standard |
| 7.3469 | 0.0769975 | standard |
| 7.34912 | 0.0785281 | standard |
| 7.35015 | 0.0768008 | standard |
| 7.35231 | 0.0595111 | standard |
| 7.64525 | 0.12705 | standard |
| 7.64739 | 0.132245 | standard |
| 7.6505 | 0.132244 | standard |
| 7.65264 | 0.12705 | standard |