2,3-Dimethylbenzamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02753 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H11NO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H2,10,11) | |
| Note 1 | 19?20 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2,3-Dimethylbenzamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|---|---|
| 12 | 2.278 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.278 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.278 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 2.3 | -14.0 | -14.0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 2.3 | -14.0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 2.3 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.202 | 8.005 | 8.005 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.241 | 1.427 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.328 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.2783 | 0.999036 | standard |
| 2.30052 | 1.0 | standard |
| 7.18724 | 0.0559443 | standard |
| 7.20041 | 0.156773 | standard |
| 7.21351 | 0.128242 | standard |
| 7.23415 | 0.138556 | standard |
| 7.23643 | 0.148947 | standard |
| 7.24732 | 0.0797361 | standard |
| 7.2496 | 0.0727523 | standard |
| 7.32058 | 0.119739 | standard |
| 7.32287 | 0.118159 | standard |
| 7.33355 | 0.100794 | standard |
| 7.33585 | 0.0980097 | standard |
| 2.28942 | 1.0 | standard |
| 7.25206 | 0.419099 | standard |
| 7.5388 | 0.00821412 | standard |
| 2.28278 | 1.0 | standard |
| 2.29602 | 0.999684 | standard |
| 7.02283 | 0.00681413 | standard |
| 7.14473 | 0.0418551 | standard |
| 7.18341 | 0.0694061 | standard |
| 7.24505 | 0.405743 | standard |
| 7.27872 | 0.238946 | standard |
| 7.34791 | 0.048898 | standard |
| 7.45072 | 0.0167621 | standard |
| 2.27982 | 1.0 | standard |
| 2.299 | 0.99972 | standard |
| 7.06985 | 0.00972313 | standard |
| 7.1643 | 0.0608701 | standard |
| 7.19776 | 0.092169 | standard |
| 7.24122 | 0.418921 | standard |
| 7.28781 | 0.217871 | standard |
| 7.3353 | 0.061873 | standard |
| 7.36139 | 0.04417 | standard |
| 7.41108 | 0.026888 | standard |
| 2.2793 | 1.0 | standard |
| 2.29952 | 0.999984 | standard |
| 7.08552 | 0.0114361 | standard |
| 7.17059 | 0.0689563 | standard |
| 7.20285 | 0.102173 | standard |
| 7.24038 | 0.41605 | standard |
| 7.28936 | 0.202592 | standard |
| 7.33143 | 0.0677412 | standard |
| 7.35697 | 0.0488942 | standard |
| 7.39909 | 0.031741 | standard |
| 2.27899 | 0.999371 | standard |
| 2.29984 | 1.0 | standard |
| 7.09811 | 0.0128622 | standard |
| 7.17523 | 0.075917 | standard |
| 7.20698 | 0.111323 | standard |
| 7.23927 | 0.397055 | standard |
| 7.29212 | 0.177437 | standard |
| 7.32858 | 0.072562 | standard |
| 7.35363 | 0.0529093 | standard |
| 7.39004 | 0.0362173 | standard |
| 2.27835 | 1.00008 | standard |
| 2.30047 | 0.999854 | standard |
| 7.15329 | 0.0268463 | standard |
| 7.19272 | 0.108467 | standard |
| 7.2269 | 0.281963 | standard |
| 7.23498 | 0.242168 | standard |
| 7.26224 | 0.0580741 | standard |
| 7.30759 | 0.12993 | standard |
| 7.32036 | 0.100229 | standard |
| 7.34184 | 0.0741206 | standard |
| 7.35466 | 0.063676 | standard |
| 2.27831 | 0.999718 | standard |
| 2.30051 | 1.00001 | standard |
| 7.1708 | 0.0374249 | standard |
| 7.19699 | 0.127518 | standard |
| 7.22201 | 0.195172 | standard |
| 7.22795 | 0.170836 | standard |
| 7.23492 | 0.185399 | standard |
| 7.25472 | 0.060509 | standard |
| 7.26097 | 0.038787 | standard |
| 7.28042 | 0.0078085 | standard |
| 7.31381 | 0.124109 | standard |
| 7.32034 | 0.110788 | standard |
| 7.33819 | 0.0852781 | standard |
| 7.34473 | 0.0793832 | standard |
| 2.27831 | 1.0 | standard |
| 2.30052 | 1.0 | standard |
| 7.17922 | 0.045462 | standard |
| 7.19886 | 0.142723 | standard |
| 7.21809 | 0.153431 | standard |
| 7.23122 | 0.144728 | standard |
| 7.23533 | 0.166222 | standard |
| 7.25094 | 0.0678869 | standard |
| 7.25513 | 0.0542335 | standard |
| 7.31711 | 0.121748 | standard |
| 7.32124 | 0.115079 | standard |
| 7.33604 | 0.0938896 | standard |
| 7.34017 | 0.0886902 | standard |
| 2.2783 | 1.0 | standard |
| 2.30052 | 0.999419 | standard |
| 7.18407 | 0.0514005 | standard |
| 7.19983 | 0.150647 | standard |
| 7.2155 | 0.137625 | standard |
| 7.23299 | 0.140641 | standard |
| 7.23593 | 0.155475 | standard |
| 7.2488 | 0.0741814 | standard |
| 7.25172 | 0.065052 | standard |
| 7.3192 | 0.120581 | standard |
| 7.32215 | 0.116877 | standard |
| 7.33455 | 0.098023 | standard |
| 7.33751 | 0.0942347 | standard |
| 2.2783 | 0.999917 | standard |
| 2.30052 | 1.0 | standard |
| 7.18724 | 0.0558913 | standard |
| 7.20041 | 0.156989 | standard |
| 7.21351 | 0.128263 | standard |
| 7.23415 | 0.138698 | standard |
| 7.23643 | 0.14906 | standard |
| 7.24732 | 0.0798345 | standard |
| 7.2496 | 0.0729547 | standard |
| 7.32058 | 0.119876 | standard |
| 7.32287 | 0.118205 | standard |
| 7.33355 | 0.100877 | standard |
| 7.33585 | 0.0979807 | standard |
| 2.2783 | 1.0 | standard |
| 2.30052 | 0.999984 | standard |
| 7.18952 | 0.0595171 | standard |
| 7.20084 | 0.159925 | standard |
| 7.21213 | 0.121561 | standard |
| 7.23502 | 0.137474 | standard |
| 7.23682 | 0.144641 | standard |
| 7.24633 | 0.0843624 | standard |
| 7.24814 | 0.0789305 | standard |
| 7.32156 | 0.119688 | standard |
| 7.32338 | 0.119276 | standard |
| 7.33275 | 0.103257 | standard |
| 7.33457 | 0.101269 | standard |
| 2.2783 | 1.0 | standard |
| 2.30052 | 0.999934 | standard |
| 7.19032 | 0.061084 | standard |
| 7.20094 | 0.160755 | standard |
| 7.21153 | 0.119132 | standard |
| 7.2354 | 0.137366 | standard |
| 7.23702 | 0.143096 | standard |
| 7.24594 | 0.0864757 | standard |
| 7.24755 | 0.0817747 | standard |
| 7.32194 | 0.117813 | standard |
| 7.32371 | 0.117828 | standard |
| 7.33246 | 0.104761 | standard |
| 7.33408 | 0.102844 | standard |
| 2.2783 | 0.99927 | standard |
| 2.30052 | 1.0 | standard |
| 7.19111 | 0.062234 | standard |
| 7.20104 | 0.161679 | standard |
| 7.21093 | 0.116764 | standard |
| 7.23567 | 0.135344 | standard |
| 7.23724 | 0.140491 | standard |
| 7.24563 | 0.0870653 | standard |
| 7.24719 | 0.0827368 | standard |
| 7.32234 | 0.118984 | standard |
| 7.32391 | 0.119431 | standard |
| 7.33214 | 0.104539 | standard |
| 7.33371 | 0.102587 | standard |
| 2.2783 | 0.999848 | standard |
| 2.30052 | 1.0 | standard |
| 7.1924 | 0.064675 | standard |
| 7.20118 | 0.163234 | standard |
| 7.21004 | 0.113207 | standard |
| 7.23626 | 0.135627 | standard |
| 7.23753 | 0.139376 | standard |
| 7.24504 | 0.091322 | standard |
| 7.2463 | 0.087772 | standard |
| 7.32294 | 0.119835 | standard |
| 7.32421 | 0.120628 | standard |
| 7.33174 | 0.10698 | standard |
| 7.33301 | 0.105557 | standard |
| 2.2783 | 1.0 | standard |
| 2.30052 | 0.999783 | standard |
| 7.19289 | 0.0657319 | standard |
| 7.20128 | 0.16428 | standard |
| 7.20965 | 0.111503 | standard |
| 7.23645 | 0.135069 | standard |
| 7.23763 | 0.138304 | standard |
| 7.24484 | 0.0922263 | standard |
| 7.24602 | 0.0891002 | standard |
| 7.32323 | 0.119928 | standard |
| 7.32441 | 0.120813 | standard |
| 7.33154 | 0.107693 | standard |
| 7.33272 | 0.10634 | standard |
| 2.2783 | 0.99992 | standard |
| 2.30052 | 1.0 | standard |
| 7.19339 | 0.0667218 | standard |
| 7.20137 | 0.164273 | standard |
| 7.20925 | 0.110182 | standard |
| 7.23665 | 0.1349 | standard |
| 7.23773 | 0.137723 | standard |
| 7.24464 | 0.0937015 | standard |
| 7.24572 | 0.0908784 | standard |
| 7.32339 | 0.117079 | standard |
| 7.32465 | 0.118193 | standard |
| 7.33134 | 0.108462 | standard |
| 7.33243 | 0.107165 | standard |
| 2.2783 | 1.0 | standard |
| 2.30052 | 0.999085 | standard |
| 7.19537 | 0.0711146 | standard |
| 7.20157 | 0.165342 | standard |
| 7.20766 | 0.103668 | standard |
| 7.23762 | 0.132599 | standard |
| 7.23835 | 0.134335 | standard |
| 7.24373 | 0.0997196 | standard |
| 7.24446 | 0.098058 | standard |
| 7.3245 | 0.119793 | standard |
| 7.32523 | 0.120685 | standard |
| 7.33049 | 0.108928 | standard |
| 7.33141 | 0.107897 | standard |