3,4-Dimethylbenzamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02788 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H11NO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11) | |
| Note 1 | 12,13,14?15,16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3,4-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 | 2.321 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.321 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.321 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 2.315 | -14.0 | -14.0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 2.315 | -14.0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 2.315 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.566 | 8.803 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.32 | 1.711 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.625 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.31474 | 1.00022 | standard |
| 2.32062 | 1.00034 | standard |
| 7.31095 | 0.0943229 | standard |
| 7.31338 | 0.0950235 | standard |
| 7.32561 | 0.10642 | standard |
| 7.32805 | 0.105805 | standard |
| 7.55899 | 0.166664 | standard |
| 7.57366 | 0.148557 | standard |
| 7.62409 | 0.199314 | standard |
| 7.62639 | 0.199293 | standard |
| 2.31768 | 1.0 | standard |
| 7.15594 | 0.0214311 | standard |
| 7.18034 | 0.0227311 | standard |
| 7.40212 | 0.112925 | standard |
| 7.49848 | 0.153826 | standard |
| 7.6117 | 0.130155 | standard |
| 7.7158 | 0.04246 | standard |
| 2.31768 | 1.0 | standard |
| 7.2161 | 0.029046 | standard |
| 7.23578 | 0.0306442 | standard |
| 7.36413 | 0.0842442 | standard |
| 7.3833 | 0.0932591 | standard |
| 7.51315 | 0.135958 | standard |
| 7.61535 | 0.127301 | standard |
| 7.6359 | 0.124298 | standard |
| 2.31768 | 1.0 | standard |
| 7.24491 | 0.0348934 | standard |
| 7.26113 | 0.036041 | standard |
| 7.35577 | 0.077462 | standard |
| 7.37117 | 0.0858168 | standard |
| 7.52294 | 0.128054 | standard |
| 7.6324 | 0.157988 | standard |
| 2.31768 | 1.0 | standard |
| 7.25397 | 0.037322 | standard |
| 7.26919 | 0.0388261 | standard |
| 7.35172 | 0.0763063 | standard |
| 7.36673 | 0.0836873 | standard |
| 7.52664 | 0.12586 | standard |
| 7.62092 | 0.168163 | standard |
| 2.31768 | 1.0 | standard |
| 7.2612 | 0.0392351 | standard |
| 7.27511 | 0.041317 | standard |
| 7.34914 | 0.0761776 | standard |
| 7.363 | 0.082107 | standard |
| 7.5298 | 0.124538 | standard |
| 7.61802 | 0.181365 | standard |
| 2.31681 | 0.999977 | standard |
| 2.31856 | 1.0 | standard |
| 7.29223 | 0.0598243 | standard |
| 7.29941 | 0.062045 | standard |
| 7.33626 | 0.0847019 | standard |
| 7.34329 | 0.0871131 | standard |
| 7.5461 | 0.134878 | standard |
| 7.5901 | 0.099489 | standard |
| 7.62163 | 0.148483 | standard |
| 7.62881 | 0.143177 | standard |
| 2.31511 | 1.0 | standard |
| 2.32025 | 0.999373 | standard |
| 7.30175 | 0.0761058 | standard |
| 7.30663 | 0.0766549 | standard |
| 7.3311 | 0.0966684 | standard |
| 7.33584 | 0.0962852 | standard |
| 7.55234 | 0.151062 | standard |
| 7.58169 | 0.120965 | standard |
| 7.62286 | 0.17016 | standard |
| 7.62766 | 0.169996 | standard |
| 2.31485 | 1.00013 | standard |
| 2.32051 | 1.00025 | standard |
| 7.30641 | 0.0855055 | standard |
| 7.31 | 0.0861231 | standard |
| 7.32841 | 0.102066 | standard |
| 7.332 | 0.101568 | standard |
| 7.55561 | 0.159513 | standard |
| 7.57763 | 0.13454 | standard |
| 7.6235 | 0.184294 | standard |
| 7.62708 | 0.184219 | standard |
| 2.31477 | 1.00028 | standard |
| 2.32059 | 0.999833 | standard |
| 7.30922 | 0.091436 | standard |
| 7.31204 | 0.0920841 | standard |
| 7.32674 | 0.104469 | standard |
| 7.3297 | 0.103888 | standard |
| 7.55765 | 0.163939 | standard |
| 7.57525 | 0.14298 | standard |
| 7.62383 | 0.193269 | standard |
| 7.62664 | 0.193232 | standard |
| 2.31474 | 0.998315 | standard |
| 2.32062 | 1.00034 | standard |
| 7.31095 | 0.0942339 | standard |
| 7.31338 | 0.0949335 | standard |
| 7.32561 | 0.106319 | standard |
| 7.32805 | 0.105705 | standard |
| 7.55899 | 0.166505 | standard |
| 7.57366 | 0.148415 | standard |
| 7.62409 | 0.199126 | standard |
| 7.62639 | 0.199104 | standard |
| 2.31472 | 0.999054 | standard |
| 2.32064 | 1.00015 | standard |
| 7.3122 | 0.0965329 | standard |
| 7.31431 | 0.0972519 | standard |
| 7.32479 | 0.10717 | standard |
| 7.32689 | 0.106523 | standard |
| 7.55998 | 0.168087 | standard |
| 7.57257 | 0.152268 | standard |
| 7.62426 | 0.202584 | standard |
| 7.62622 | 0.20257 | standard |
| 2.31472 | 1.0001 | standard |
| 2.32064 | 0.999045 | standard |
| 7.31279 | 0.0979801 | standard |
| 7.31471 | 0.0986961 | standard |
| 7.32448 | 0.10806 | standard |
| 7.3264 | 0.107411 | standard |
| 7.56037 | 0.168597 | standard |
| 7.57217 | 0.153724 | standard |
| 7.62423 | 0.201942 | standard |
| 7.62615 | 0.201931 | standard |
| 2.31471 | 0.999124 | standard |
| 2.32064 | 1.00007 | standard |
| 7.31317 | 0.0981035 | standard |
| 7.31503 | 0.0988442 | standard |
| 7.32417 | 0.107608 | standard |
| 7.32603 | 0.106933 | standard |
| 7.56077 | 0.169037 | standard |
| 7.57178 | 0.155011 | standard |
| 7.62431 | 0.20159 | standard |
| 7.62617 | 0.201581 | standard |
| 2.31471 | 0.998709 | standard |
| 2.32065 | 1.00004 | standard |
| 7.31395 | 0.100363 | standard |
| 7.31553 | 0.101086 | standard |
| 7.32376 | 0.109028 | standard |
| 7.32534 | 0.108357 | standard |
| 7.56136 | 0.16962 | standard |
| 7.57108 | 0.15704 | standard |
| 7.62438 | 0.201682 | standard |
| 7.6261 | 0.201675 | standard |
| 2.31471 | 0.999375 | standard |
| 2.32065 | 1.00003 | standard |
| 7.31424 | 0.10092 | standard |
| 7.31574 | 0.101647 | standard |
| 7.32356 | 0.109198 | standard |
| 7.32505 | 0.108521 | standard |
| 7.56156 | 0.169837 | standard |
| 7.57088 | 0.157868 | standard |
| 7.62449 | 0.205996 | standard |
| 7.62599 | 0.205991 | standard |
| 2.31471 | 0.999096 | standard |
| 2.32065 | 1.00002 | standard |
| 7.31453 | 0.101627 | standard |
| 7.31594 | 0.102329 | standard |
| 7.32335 | 0.109536 | standard |
| 7.32476 | 0.108885 | standard |
| 7.56176 | 0.169993 | standard |
| 7.57059 | 0.15859 | standard |
| 7.62447 | 0.20292 | standard |
| 7.62601 | 0.202915 | standard |
| 2.31471 | 1.0 | standard |
| 2.32065 | 0.99968 | standard |
| 7.3158 | 0.103842 | standard |
| 7.31686 | 0.104552 | standard |
| 7.32253 | 0.11017 | standard |
| 7.3236 | 0.109498 | standard |
| 7.56275 | 0.170492 | standard |
| 7.56959 | 0.161609 | standard |
| 7.62464 | 0.204362 | standard |
| 7.62584 | 0.20436 | standard |