N1-(2,4-difluorophenyl)acetamide
Simulation outputs:
|
Parameter | Value | |||||||||||
| Field strength | 600.01(MHz) | ||||||||||||
| RMSD of the fit | 0.04675 | ||||||||||||
| Temperature | 298 K | ||||||||||||
| pH | 7.4 | ||||||||||||
| InChI | InChI=1S/C8H7F2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12) | ||||||||||||
| Note 1 | 18?16?17 | ||||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N1-(2,4-difluorophenyl)acetamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 2.192 | -14.0 | -14.0 | 0 | 0 | 0 |
| 14 | 0 | 2.192 | -14.0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 2.192 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.077 | 7.806 | 1.55 |
| 17 | 0 | 0 | 0 | 0 | 7.009 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.497 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.19201 | 1.0 | standard |
| 6.99283 | 0.0921418 | standard |
| 7.00589 | 0.124048 | standard |
| 7.01091 | 0.104659 | standard |
| 7.02402 | 0.117259 | standard |
| 7.06135 | 0.0581621 | standard |
| 7.06354 | 0.0587629 | standard |
| 7.07218 | 0.0437631 | standard |
| 7.07689 | 0.0811945 | standard |
| 7.07906 | 0.0898057 | standard |
| 7.0897 | 0.0385726 | standard |
| 7.09208 | 0.0383835 | standard |
| 7.09419 | 0.037311 | standard |
| 7.09668 | 0.0340483 | standard |
| 7.4757 | 0.0757068 | standard |
| 7.47761 | 0.0762614 | standard |
| 7.48966 | 0.077875 | standard |
| 7.49158 | 0.0782626 | standard |
| 7.50146 | 0.0782445 | standard |
| 7.50338 | 0.0778917 | standard |
| 7.51543 | 0.0762345 | standard |
| 7.51734 | 0.0757212 | standard |
| 2.19201 | 1.0 | standard |
| 6.63263 | 0.00394112 | standard |
| 6.70881 | 0.0193911 | standard |
| 6.9004 | 0.229548 | standard |
| 7.18113 | 0.298475 | standard |
| 7.41095 | 0.0927581 | standard |
| 7.58432 | 0.0901123 | standard |
| 7.79455 | 0.085746 | standard |
| 2.19201 | 1.0 | standard |
| 6.76544 | 0.00384512 | standard |
| 6.81484 | 0.0262121 | standard |
| 6.94634 | 0.21576 | standard |
| 7.12763 | 0.226662 | standard |
| 7.30021 | 0.094116 | standard |
| 7.43614 | 0.0864691 | standard |
| 7.55422 | 0.086574 | standard |
| 7.69442 | 0.0837141 | standard |
| 2.19201 | 1.0 | standard |
| 6.83319 | 0.00407812 | standard |
| 6.86721 | 0.0333665 | standard |
| 6.9657 | 0.191481 | standard |
| 7.10329 | 0.202905 | standard |
| 7.19041 | 0.020279 | standard |
| 7.24412 | 0.0160401 | standard |
| 7.34588 | 0.0827101 | standard |
| 7.44993 | 0.0836342 | standard |
| 7.5384 | 0.0840961 | standard |
| 7.64354 | 0.0815161 | standard |
| 2.19201 | 1.0 | standard |
| 6.8563 | 0.00428813 | standard |
| 6.8844 | 0.0367552 | standard |
| 6.97215 | 0.181307 | standard |
| 7.00147 | 0.139631 | standard |
| 7.09352 | 0.19116 | standard |
| 7.17637 | 0.0208921 | standard |
| 7.22393 | 0.015906 | standard |
| 7.36205 | 0.0814033 | standard |
| 7.45449 | 0.0829651 | standard |
| 7.53321 | 0.083449 | standard |
| 7.62651 | 0.080781 | standard |
| 2.19201 | 1.0 | standard |
| 6.89808 | 0.0399202 | standard |
| 6.97739 | 0.168016 | standard |
| 6.99385 | 0.143917 | standard |
| 7.00552 | 0.138685 | standard |
| 7.08667 | 0.178671 | standard |
| 7.16531 | 0.021447 | standard |
| 7.20801 | 0.0164382 | standard |
| 7.37474 | 0.0804681 | standard |
| 7.37955 | 0.080246 | standard |
| 7.45826 | 0.0820944 | standard |
| 7.52908 | 0.0825184 | standard |
| 7.61296 | 0.080163 | standard |
| 2.19201 | 1.0 | standard |
| 6.95718 | 0.062579 | standard |
| 6.99611 | 0.127805 | standard |
| 7.01129 | 0.0856118 | standard |
| 7.03353 | 0.0875449 | standard |
| 7.04998 | 0.159358 | standard |
| 7.0862 | 0.0941029 | standard |
| 7.11768 | 0.0280722 | standard |
| 7.13238 | 0.020015 | standard |
| 7.13899 | 0.0231087 | standard |
| 7.43445 | 0.0772118 | standard |
| 7.43954 | 0.0776724 | standard |
| 7.47634 | 0.0793334 | standard |
| 7.48146 | 0.0796491 | standard |
| 7.51173 | 0.0796433 | standard |
| 7.51685 | 0.0793094 | standard |
| 7.55364 | 0.0776293 | standard |
| 7.55873 | 0.0771499 | standard |
| 2.19201 | 1.0 | standard |
| 6.97549 | 0.0752962 | standard |
| 7.00147 | 0.125009 | standard |
| 7.01157 | 0.0904371 | standard |
| 7.03807 | 0.142179 | standard |
| 7.05049 | 0.0739253 | standard |
| 7.06807 | 0.0392287 | standard |
| 7.08212 | 0.090601 | standard |
| 7.10322 | 0.032484 | standard |
| 7.10688 | 0.029143 | standard |
| 7.11251 | 0.0270927 | standard |
| 7.11728 | 0.0277346 | standard |
| 7.4549 | 0.0757676 | standard |
| 7.45872 | 0.0762998 | standard |
| 7.48283 | 0.0779334 | standard |
| 7.48667 | 0.0783023 | standard |
| 7.50642 | 0.0782983 | standard |
| 7.51026 | 0.0779275 | standard |
| 7.53437 | 0.0762857 | standard |
| 7.53819 | 0.0757507 | standard |
| 2.19201 | 1.0 | standard |
| 6.98434 | 0.0831768 | standard |
| 7.00383 | 0.124251 | standard |
| 7.01142 | 0.0966669 | standard |
| 7.03105 | 0.120143 | standard |
| 7.05383 | 0.063022 | standard |
| 7.05701 | 0.0630044 | standard |
| 7.07003 | 0.0409988 | standard |
| 7.07743 | 0.077492 | standard |
| 7.08043 | 0.0899557 | standard |
| 7.09633 | 0.0353332 | standard |
| 7.09956 | 0.0332371 | standard |
| 7.1032 | 0.0317676 | standard |
| 7.10681 | 0.0307378 | standard |
| 7.46533 | 0.0759389 | standard |
| 7.46816 | 0.0764365 | standard |
| 7.48628 | 0.078105 | standard |
| 7.48912 | 0.0784416 | standard |
| 7.50397 | 0.078468 | standard |
| 7.50681 | 0.078074 | standard |
| 7.52493 | 0.076458 | standard |
| 7.52776 | 0.0759037 | standard |
| 2.19201 | 1.0 | standard |
| 6.98948 | 0.0884966 | standard |
| 7.00507 | 0.124115 | standard |
| 7.01117 | 0.101165 | standard |
| 7.02683 | 0.11828 | standard |
| 7.05843 | 0.0598579 | standard |
| 7.0609 | 0.0604054 | standard |
| 7.07124 | 0.0424915 | standard |
| 7.07698 | 0.0790165 | standard |
| 7.07963 | 0.0897 | standard |
| 7.09229 | 0.0372842 | standard |
| 7.09508 | 0.0362291 | standard |
| 7.09771 | 0.0350212 | standard |
| 7.1007 | 0.032639 | standard |
| 7.47152 | 0.0753939 | standard |
| 7.47388 | 0.0759431 | standard |
| 7.48828 | 0.0775719 | standard |
| 7.49065 | 0.0779536 | standard |
| 7.50244 | 0.0779526 | standard |
| 7.50481 | 0.0775709 | standard |
| 7.51921 | 0.0759401 | standard |
| 7.52157 | 0.0753908 | standard |
| 2.19201 | 1.0 | standard |
| 6.99283 | 0.0921437 | standard |
| 7.00589 | 0.124146 | standard |
| 7.01091 | 0.104671 | standard |
| 7.02402 | 0.117358 | standard |
| 7.06135 | 0.0581642 | standard |
| 7.06354 | 0.0587649 | standard |
| 7.07218 | 0.0437801 | standard |
| 7.07689 | 0.0812124 | standard |
| 7.07906 | 0.0898479 | standard |
| 7.0897 | 0.0385883 | standard |
| 7.09208 | 0.0384255 | standard |
| 7.09419 | 0.037331 | standard |
| 7.09668 | 0.0340884 | standard |
| 7.4757 | 0.075725 | standard |
| 7.47761 | 0.0763096 | standard |
| 7.48966 | 0.0778951 | standard |
| 7.49158 | 0.0783111 | standard |
| 7.50146 | 0.0782636 | standard |
| 7.50338 | 0.0779404 | standard |
| 7.51543 | 0.0762534 | standard |
| 7.51734 | 0.0757685 | standard |
| 2.19201 | 1.0 | standard |
| 6.99527 | 0.0950596 | standard |
| 7.00639 | 0.123931 | standard |
| 7.01077 | 0.106876 | standard |
| 7.02193 | 0.116823 | standard |
| 7.06357 | 0.0570648 | standard |
| 7.06536 | 0.0578048 | standard |
| 7.06723 | 0.0490793 | standard |
| 7.07291 | 0.0451285 | standard |
| 7.07682 | 0.0822529 | standard |
| 7.07872 | 0.0901048 | standard |
| 7.08789 | 0.0397799 | standard |
| 7.08986 | 0.0400541 | standard |
| 7.09175 | 0.038906 | standard |
| 7.09379 | 0.0353543 | standard |
| 7.47862 | 0.074928 | standard |
| 7.48036 | 0.0754283 | standard |
| 7.49059 | 0.0771225 | standard |
| 7.49234 | 0.0774445 | standard |
| 7.5007 | 0.0775182 | standard |
| 7.50245 | 0.077049 | standard |
| 7.51268 | 0.0755021 | standard |
| 7.51442 | 0.0748646 | standard |
| 2.19201 | 1.0 | standard |
| 6.99618 | 0.0961327 | standard |
| 7.00662 | 0.124005 | standard |
| 7.01065 | 0.108093 | standard |
| 7.02112 | 0.116557 | standard |
| 7.06453 | 0.0566814 | standard |
| 7.06612 | 0.0574873 | standard |
| 7.06798 | 0.0486446 | standard |
| 7.07309 | 0.0451888 | standard |
| 7.07677 | 0.0822864 | standard |
| 7.07863 | 0.0899221 | standard |
| 7.0871 | 0.0400911 | standard |
| 7.08905 | 0.0408681 | standard |
| 7.09067 | 0.0398348 | standard |
| 7.09268 | 0.0356097 | standard |
| 7.47984 | 0.0748732 | standard |
| 7.48146 | 0.0754439 | standard |
| 7.49101 | 0.0770542 | standard |
| 7.49264 | 0.0774596 | standard |
| 7.50045 | 0.0774526 | standard |
| 7.50208 | 0.0770605 | standard |
| 7.51163 | 0.0754358 | standard |
| 7.51325 | 0.0748791 | standard |
| 2.19201 | 1.0 | standard |
| 6.99703 | 0.0972333 | standard |
| 7.00677 | 0.123863 | standard |
| 7.0106 | 0.108819 | standard |
| 7.02036 | 0.116389 | standard |
| 7.06526 | 0.0562859 | standard |
| 7.06687 | 0.0570814 | standard |
| 7.06847 | 0.0491536 | standard |
| 7.0734 | 0.0460512 | standard |
| 7.07685 | 0.0833674 | standard |
| 7.07847 | 0.090173 | standard |
| 7.0865 | 0.0409385 | standard |
| 7.08817 | 0.0415116 | standard |
| 7.08988 | 0.0402296 | standard |
| 7.0916 | 0.0365211 | standard |
| 7.48094 | 0.0759436 | standard |
| 7.48235 | 0.0764431 | standard |
| 7.49141 | 0.0781034 | standard |
| 7.49283 | 0.0784551 | standard |
| 7.50026 | 0.0784722 | standard |
| 7.50168 | 0.0780862 | standard |
| 7.51074 | 0.0764596 | standard |
| 7.51215 | 0.0759249 | standard |
| 2.19201 | 1.0 | standard |
| 6.99839 | 0.0989732 | standard |
| 7.00703 | 0.123869 | standard |
| 7.01044 | 0.110313 | standard |
| 7.01911 | 0.116152 | standard |
| 7.06664 | 0.0558724 | standard |
| 7.06788 | 0.0567426 | standard |
| 7.06953 | 0.0479636 | standard |
| 7.07678 | 0.0834925 | standard |
| 7.07834 | 0.090393 | standard |
| 7.08545 | 0.0415532 | standard |
| 7.08696 | 0.0425964 | standard |
| 7.08845 | 0.0414012 | standard |
| 7.08999 | 0.0372123 | standard |
| 7.48266 | 0.0757435 | standard |
| 7.48394 | 0.0762785 | standard |
| 7.49197 | 0.0779352 | standard |
| 7.49325 | 0.0782888 | standard |
| 7.49984 | 0.0782898 | standard |
| 7.50112 | 0.0779334 | standard |
| 7.50915 | 0.0762788 | standard |
| 7.51043 | 0.0757422 | standard |
| 2.19201 | 1.0 | standard |
| 6.9989 | 0.0996822 | standard |
| 7.00715 | 0.124122 | standard |
| 7.01032 | 0.111358 | standard |
| 7.01859 | 0.116036 | standard |
| 7.06708 | 0.0554124 | standard |
| 7.06844 | 0.0562567 | standard |
| 7.0698 | 0.0488422 | standard |
| 7.07685 | 0.0847319 | standard |
| 7.07822 | 0.0905742 | standard |
| 7.08502 | 0.0418544 | standard |
| 7.08643 | 0.0430245 | standard |
| 7.08787 | 0.0417704 | standard |
| 7.0893 | 0.0375982 | standard |
| 7.48332 | 0.0742162 | standard |
| 7.48467 | 0.0748195 | standard |
| 7.49214 | 0.0764162 | standard |
| 7.49349 | 0.0768399 | standard |
| 7.4996 | 0.0768379 | standard |
| 7.50095 | 0.0764172 | standard |
| 7.50842 | 0.0748175 | standard |
| 7.50977 | 0.0742171 | standard |
| 2.19201 | 1.0 | standard |
| 6.99949 | 0.1004 | standard |
| 7.00724 | 0.123741 | standard |
| 7.01034 | 0.111389 | standard |
| 7.01811 | 0.115936 | standard |
| 7.06767 | 0.0553593 | standard |
| 7.06882 | 0.0562515 | standard |
| 7.07028 | 0.0480609 | standard |
| 7.07683 | 0.0844302 | standard |
| 7.07818 | 0.090561 | standard |
| 7.08462 | 0.0424042 | standard |
| 7.08592 | 0.0435358 | standard |
| 7.08733 | 0.0422416 | standard |
| 7.08864 | 0.0381362 | standard |
| 7.48408 | 0.076341 | standard |
| 7.48517 | 0.0768635 | standard |
| 7.49246 | 0.078519 | standard |
| 7.49355 | 0.0788497 | standard |
| 7.49954 | 0.0788495 | standard |
| 7.50063 | 0.0785188 | standard |
| 7.50792 | 0.0768636 | standard |
| 7.50901 | 0.07634 | standard |
| 2.19201 | 1.0 | standard |
| 7.00173 | 0.103401 | standard |
| 7.0077 | 0.123784 | standard |
| 7.01008 | 0.11414 | standard |
| 7.01606 | 0.115517 | standard |
| 7.0698 | 0.0542858 | standard |
| 7.07074 | 0.0551954 | standard |
| 7.0718 | 0.04807 | standard |
| 7.07688 | 0.0863199 | standard |
| 7.07794 | 0.0907966 | standard |
| 7.0829 | 0.0429942 | standard |
| 7.08399 | 0.045316 | standard |
| 7.08495 | 0.0442778 | standard |
| 7.08605 | 0.038798 | standard |
| 7.48687 | 0.0751763 | standard |
| 7.48778 | 0.075726 | standard |
| 7.49332 | 0.0773571 | standard |
| 7.49423 | 0.0777368 | standard |
| 7.49876 | 0.0777368 | standard |
| 7.49967 | 0.0773571 | standard |
| 7.50521 | 0.0757261 | standard |
| 7.50612 | 0.0751753 | standard |