N1-(2-thienylmethyl)benzene-1-sulfonamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02797 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H11NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-8,12H,9H2 | |
| Note 1 | 21?24 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N1-(2-thienylmethyl)benzene-1-sulfonamide | 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 | 25 | 26 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 7.684 | 7.27 | 7.27 | 0 | 0 | 1.397 | 1.397 | 0 | 0 | 0 |
| 18 | 0 | 7.587 | 1.5 | 0 | 0 | 8.329 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 7.587 | 0 | 0 | 0 | 8.329 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 6.898 | 3.395 | 0 | 0 | 5.193 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 6.874 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 7.827 | 1.5 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 7.827 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.288 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.362 | -14.0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.362 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.36231 | 1.0 | standard |
| 6.87054 | 0.219459 | standard |
| 6.87611 | 0.325541 | standard |
| 6.89169 | 0.175676 | standard |
| 6.89772 | 0.150205 | standard |
| 6.90008 | 0.189715 | standard |
| 6.90577 | 0.1215 | standard |
| 7.2843 | 0.261326 | standard |
| 7.2928 | 0.256083 | standard |
| 7.57356 | 0.176719 | standard |
| 7.58618 | 0.35827 | standard |
| 7.59932 | 0.254025 | standard |
| 7.67278 | 0.111107 | standard |
| 7.68482 | 0.170813 | standard |
| 7.69681 | 0.0699224 | standard |
| 7.82076 | 0.338321 | standard |
| 7.83301 | 0.312314 | standard |
| 4.36231 | 1.0 | standard |
| 6.85112 | 0.442475 | standard |
| 6.90177 | 0.435269 | standard |
| 6.92312 | 0.432749 | standard |
| 7.00637 | 0.112534 | standard |
| 7.23286 | 0.225291 | standard |
| 7.29708 | 0.193717 | standard |
| 7.36567 | 0.153351 | standard |
| 7.53235 | 0.161146 | standard |
| 7.6795 | 0.906072 | standard |
| 7.73074 | 0.811955 | standard |
| 7.94278 | 0.103889 | standard |
| 4.36231 | 1.0 | standard |
| 6.86312 | 0.504272 | standard |
| 6.8887 | 0.398252 | standard |
| 6.91712 | 0.354531 | standard |
| 6.97279 | 0.101206 | standard |
| 7.25008 | 0.20039 | standard |
| 7.28148 | 0.163255 | standard |
| 7.30197 | 0.150646 | standard |
| 7.33565 | 0.142691 | standard |
| 7.5503 | 0.171477 | standard |
| 7.65679 | 0.618905 | standard |
| 7.76462 | 0.4468 | standard |
| 7.8123 | 0.248918 | standard |
| 7.89676 | 0.144378 | standard |
| 7.9286 | 0.110791 | standard |
| 4.36231 | 1.0 | standard |
| 6.86931 | 0.541628 | standard |
| 6.91297 | 0.309216 | standard |
| 6.95478 | 0.0988514 | standard |
| 7.25953 | 0.195545 | standard |
| 7.27584 | 0.166779 | standard |
| 7.30474 | 0.146497 | standard |
| 7.32223 | 0.150536 | standard |
| 7.45241 | 0.0402344 | standard |
| 7.49203 | 0.061409 | standard |
| 7.55766 | 0.198916 | standard |
| 7.64536 | 0.578822 | standard |
| 7.70577 | 0.234112 | standard |
| 7.77688 | 0.422415 | standard |
| 7.8077 | 0.278446 | standard |
| 7.87703 | 0.178517 | standard |
| 4.36231 | 1.0 | standard |
| 6.87141 | 0.555336 | standard |
| 6.91156 | 0.292672 | standard |
| 6.94866 | 0.0987123 | standard |
| 7.26286 | 0.196214 | standard |
| 7.30533 | 0.150488 | standard |
| 7.31772 | 0.155925 | standard |
| 7.46976 | 0.0435133 | standard |
| 7.50217 | 0.064102 | standard |
| 7.5628 | 0.210436 | standard |
| 7.64227 | 0.570855 | standard |
| 7.70271 | 0.197389 | standard |
| 7.78141 | 0.40954 | standard |
| 7.80705 | 0.288455 | standard |
| 7.8706 | 0.192601 | standard |
| 4.36231 | 1.0 | standard |
| 6.87303 | 0.566484 | standard |
| 6.91036 | 0.278445 | standard |
| 6.94375 | 0.0987314 | standard |
| 7.26572 | 0.198863 | standard |
| 7.30583 | 0.156239 | standard |
| 7.31422 | 0.16136 | standard |
| 7.48368 | 0.047324 | standard |
| 7.51013 | 0.0670684 | standard |
| 7.56649 | 0.22127 | standard |
| 7.64079 | 0.55094 | standard |
| 7.69991 | 0.177598 | standard |
| 7.78514 | 0.3923 | standard |
| 7.8067 | 0.294731 | standard |
| 7.86562 | 0.20513 | standard |
| 4.36231 | 1.0 | standard |
| 6.8641 | 0.149441 | standard |
| 6.87976 | 0.582968 | standard |
| 6.90417 | 0.22569 | standard |
| 6.92096 | 0.105507 | standard |
| 7.27722 | 0.249074 | standard |
| 7.30055 | 0.221531 | standard |
| 7.54621 | 0.102126 | standard |
| 7.57993 | 0.305862 | standard |
| 7.61922 | 0.323907 | standard |
| 7.65562 | 0.165501 | standard |
| 7.67718 | 0.0729076 | standard |
| 7.68991 | 0.162187 | standard |
| 7.70509 | 0.048124 | standard |
| 7.71846 | 0.0404661 | standard |
| 7.7255 | 0.0473542 | standard |
| 7.80625 | 0.342767 | standard |
| 7.8459 | 0.276705 | standard |
| 4.36231 | 1.0 | standard |
| 6.86699 | 0.173272 | standard |
| 6.87797 | 0.399406 | standard |
| 6.88544 | 0.263092 | standard |
| 6.90212 | 0.208779 | standard |
| 6.91339 | 0.111905 | standard |
| 7.28049 | 0.262588 | standard |
| 7.29686 | 0.242263 | standard |
| 7.55946 | 0.134026 | standard |
| 7.58377 | 0.339057 | standard |
| 7.61011 | 0.287996 | standard |
| 7.6633 | 0.135901 | standard |
| 7.68694 | 0.167286 | standard |
| 7.71078 | 0.0556742 | standard |
| 7.814 | 0.342249 | standard |
| 7.83949 | 0.295006 | standard |
| 4.36231 | 1.0 | standard |
| 6.8688 | 0.194975 | standard |
| 6.87711 | 0.357696 | standard |
| 6.88857 | 0.203736 | standard |
| 6.90105 | 0.199777 | standard |
| 6.90959 | 0.116452 | standard |
| 7.28232 | 0.264729 | standard |
| 7.29488 | 0.249431 | standard |
| 7.56652 | 0.154526 | standard |
| 7.58516 | 0.350048 | standard |
| 7.6049 | 0.272168 | standard |
| 7.66782 | 0.123499 | standard |
| 7.68576 | 0.168363 | standard |
| 7.70367 | 0.062286 | standard |
| 7.81769 | 0.339608 | standard |
| 7.83617 | 0.304332 | standard |
| 4.36231 | 1.0 | standard |
| 6.86983 | 0.2092 | standard |
| 6.87656 | 0.337474 | standard |
| 6.89039 | 0.185932 | standard |
| 6.90046 | 0.19352 | standard |
| 6.90724 | 0.118797 | standard |
| 7.28346 | 0.261226 | standard |
| 7.29365 | 0.254997 | standard |
| 7.57079 | 0.167655 | standard |
| 7.58582 | 0.352268 | standard |
| 7.60159 | 0.262631 | standard |
| 7.67071 | 0.116428 | standard |
| 7.68515 | 0.169347 | standard |
| 7.69953 | 0.0670251 | standard |
| 7.81956 | 0.339896 | standard |
| 7.83425 | 0.307807 | standard |
| 4.36231 | 1.0 | standard |
| 6.87054 | 0.219459 | standard |
| 6.87611 | 0.325543 | standard |
| 6.89169 | 0.175678 | standard |
| 6.89772 | 0.150207 | standard |
| 6.90008 | 0.189716 | standard |
| 6.90577 | 0.1215 | standard |
| 7.2843 | 0.261326 | standard |
| 7.2928 | 0.256084 | standard |
| 7.57356 | 0.176719 | standard |
| 7.58618 | 0.358272 | standard |
| 7.59932 | 0.254027 | standard |
| 7.67278 | 0.111108 | standard |
| 7.68482 | 0.170814 | standard |
| 7.69681 | 0.0699232 | standard |
| 7.82076 | 0.338324 | standard |
| 7.83301 | 0.312316 | standard |
| 4.36231 | 1.0 | standard |
| 6.87103 | 0.226349 | standard |
| 6.87582 | 0.316962 | standard |
| 6.89258 | 0.170563 | standard |
| 6.89769 | 0.153639 | standard |
| 6.89979 | 0.18621 | standard |
| 6.90469 | 0.122532 | standard |
| 7.28489 | 0.258776 | standard |
| 7.29221 | 0.258777 | standard |
| 7.57553 | 0.183002 | standard |
| 7.5864 | 0.356789 | standard |
| 7.59764 | 0.249389 | standard |
| 7.67425 | 0.107968 | standard |
| 7.68464 | 0.171459 | standard |
| 7.69494 | 0.0734338 | standard |
| 7.82167 | 0.336261 | standard |
| 7.83208 | 0.316305 | standard |
| 4.36231 | 1.0 | standard |
| 6.87122 | 0.22933 | standard |
| 6.87567 | 0.314095 | standard |
| 6.89297 | 0.168018 | standard |
| 6.89778 | 0.155801 | standard |
| 6.89969 | 0.185899 | standard |
| 6.9043 | 0.123429 | standard |
| 7.28509 | 0.258639 | standard |
| 7.29196 | 0.25899 | standard |
| 7.57633 | 0.185574 | standard |
| 7.58647 | 0.35959 | standard |
| 7.59695 | 0.246409 | standard |
| 7.67491 | 0.105901 | standard |
| 7.68456 | 0.170375 | standard |
| 7.69415 | 0.0740619 | standard |
| 7.82199 | 0.337509 | standard |
| 7.8317 | 0.315601 | standard |
| 4.36231 | 1.0 | standard |
| 6.87136 | 0.231714 | standard |
| 6.87557 | 0.31093 | standard |
| 6.89327 | 0.165945 | standard |
| 6.89773 | 0.155611 | standard |
| 6.8996 | 0.184332 | standard |
| 6.90391 | 0.12438 | standard |
| 7.28529 | 0.258647 | standard |
| 7.29172 | 0.258647 | standard |
| 7.57702 | 0.186796 | standard |
| 7.58646 | 0.35816 | standard |
| 7.59633 | 0.246069 | standard |
| 7.67545 | 0.104456 | standard |
| 7.68447 | 0.171245 | standard |
| 7.69355 | 0.0745936 | standard |
| 7.82225 | 0.339818 | standard |
| 7.83136 | 0.316285 | standard |
| 7.83249 | 0.297639 | standard |
| 4.36231 | 1.0 | standard |
| 6.87166 | 0.236111 | standard |
| 6.87537 | 0.306317 | standard |
| 6.89386 | 0.162685 | standard |
| 6.89778 | 0.156143 | standard |
| 6.89951 | 0.182175 | standard |
| 6.90332 | 0.126061 | standard |
| 7.28563 | 0.258992 | standard |
| 7.29137 | 0.258992 | standard |
| 7.57818 | 0.19088 | standard |
| 7.58666 | 0.360843 | standard |
| 7.59536 | 0.243583 | standard |
| 7.67634 | 0.103388 | standard |
| 7.68437 | 0.17059 | standard |
| 7.69247 | 0.0759344 | standard |
| 7.82277 | 0.336333 | standard |
| 7.83084 | 0.317996 | standard |
| 7.8319 | 0.297656 | standard |
| 4.36231 | 1.0 | standard |
| 6.87175 | 0.237863 | standard |
| 6.87527 | 0.304326 | standard |
| 6.89406 | 0.161339 | standard |
| 6.89777 | 0.15676 | standard |
| 6.89941 | 0.181496 | standard |
| 6.90302 | 0.126738 | standard |
| 7.28583 | 0.259142 | standard |
| 7.29122 | 0.258576 | standard |
| 7.57864 | 0.193284 | standard |
| 7.58666 | 0.358927 | standard |
| 7.59494 | 0.242915 | standard |
| 7.67673 | 0.102903 | standard |
| 7.68435 | 0.171548 | standard |
| 7.69197 | 0.0768294 | standard |
| 7.82296 | 0.337663 | standard |
| 7.83064 | 0.318614 | standard |
| 7.83158 | 0.299341 | standard |
| 4.36231 | 1.0 | standard |
| 6.87185 | 0.239691 | standard |
| 6.87518 | 0.302724 | standard |
| 6.89436 | 0.160303 | standard |
| 6.89785 | 0.157831 | standard |
| 6.89941 | 0.181241 | standard |
| 6.90283 | 0.127545 | standard |
| 7.28593 | 0.259067 | standard |
| 7.29107 | 0.259068 | standard |
| 7.57903 | 0.193542 | standard |
| 7.58667 | 0.362904 | standard |
| 7.59454 | 0.242198 | standard |
| 7.67714 | 0.101707 | standard |
| 7.68436 | 0.171546 | standard |
| 7.69158 | 0.0778154 | standard |
| 7.82317 | 0.335371 | standard |
| 7.83042 | 0.317049 | standard |
| 7.83142 | 0.296461 | standard |
| 4.36231 | 1.0 | standard |
| 6.87224 | 0.24535 | standard |
| 6.87488 | 0.293984 | standard |
| 6.89525 | 0.155453 | standard |
| 6.89791 | 0.160194 | standard |
| 6.89913 | 0.177968 | standard |
| 6.90185 | 0.129518 | standard |
| 7.28652 | 0.259074 | standard |
| 7.29048 | 0.259075 | standard |
| 7.58093 | 0.202402 | standard |
| 7.5868 | 0.366545 | standard |
| 7.59287 | 0.229972 | standard |
| 7.6786 | 0.100245 | standard |
| 7.68424 | 0.171215 | standard |
| 7.6898 | 0.0797428 | standard |
| 7.82397 | 0.331107 | standard |
| 7.8296 | 0.326463 | standard |