2-[(3,4-Dichlorophenyl)sulfonyl]acetonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.14910 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H5Cl2NO2S/c9-7-2-1-6(5-8(7)10)14(12,13)4-3-11/h1-2,5H,4H2 | |
| Note 1 | 17,18 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-[(3,4-Dichlorophenyl)sulfonyl]acetonitrile | 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 | |
|---|---|---|---|---|---|
| 15 | 7.952 | 9.057 | 0 | 0 | 2.532 |
| 16 | 0 | 7.9 | 0 | 0 | 0 |
| 17 | 0 | 0 | 4.53 | 13.53 | 0 |
| 18 | 0 | 0 | 0 | 4.54 | 0 |
| 19 | 0 | 0 | 0 | 0 | 8.248 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.51121 | 0.0374841 | standard |
| 4.53427 | 1.00004 | standard |
| 4.53522 | 1.00004 | standard |
| 4.55837 | 0.0374259 | standard |
| 7.89191 | 0.266356 | standard |
| 7.90698 | 0.466542 | standard |
| 7.94391 | 0.269225 | standard |
| 7.94791 | 0.267673 | standard |
| 7.95897 | 0.155454 | standard |
| 7.96298 | 0.155218 | standard |
| 8.24569 | 0.413084 | standard |
| 8.24963 | 0.413407 | standard |
| 4.53479 | 1.0 | standard |
| 7.9315 | 0.674745 | standard |
| 8.25006 | 0.321849 | standard |
| 4.53479 | 1.0 | standard |
| 7.77923 | 0.0250251 | standard |
| 7.92028 | 0.69802 | standard |
| 8.09299 | 0.043359 | standard |
| 8.24583 | 0.310631 | standard |
| 4.53474 | 1.00002 | standard |
| 7.81126 | 0.0316982 | standard |
| 7.92134 | 0.701756 | standard |
| 8.05548 | 0.0357971 | standard |
| 8.1241 | 0.0143681 | standard |
| 8.24185 | 0.299733 | standard |
| 4.53474 | 1.00002 | standard |
| 7.82203 | 0.035888 | standard |
| 7.92163 | 0.689657 | standard |
| 8.04267 | 0.0374305 | standard |
| 8.1358 | 0.0117921 | standard |
| 8.24115 | 0.297503 | standard |
| 8.25279 | 0.280841 | standard |
| 4.53479 | 1.0 | standard |
| 7.8307 | 0.0404746 | standard |
| 7.9217 | 0.666578 | standard |
| 8.03258 | 0.0395681 | standard |
| 8.14473 | 0.0101281 | standard |
| 8.24092 | 0.296244 | standard |
| 8.25418 | 0.278469 | standard |
| 4.53474 | 1.0001 | standard |
| 7.8695 | 0.0903026 | standard |
| 7.91461 | 0.428658 | standard |
| 7.93277 | 0.275921 | standard |
| 7.94333 | 0.260105 | standard |
| 7.97833 | 0.0531583 | standard |
| 7.98868 | 0.0645837 | standard |
| 8.24261 | 0.295546 | standard |
| 8.25283 | 0.280612 | standard |
| 4.48939 | 0.0115475 | standard |
| 4.53474 | 1.00019 | standard |
| 4.58019 | 0.0115235 | standard |
| 7.88137 | 0.133273 | standard |
| 7.91149 | 0.393799 | standard |
| 7.93756 | 0.234508 | standard |
| 7.94501 | 0.231791 | standard |
| 7.96771 | 0.0772636 | standard |
| 7.97529 | 0.0845844 | standard |
| 8.24396 | 0.302272 | standard |
| 8.25138 | 0.292804 | standard |
| 4.50037 | 0.0167201 | standard |
| 4.53479 | 1.0 | standard |
| 4.56922 | 0.0167201 | standard |
| 7.88681 | 0.169678 | standard |
| 7.90946 | 0.387726 | standard |
| 7.94049 | 0.226583 | standard |
| 7.94627 | 0.224946 | standard |
| 7.96308 | 0.0983797 | standard |
| 7.96899 | 0.102247 | standard |
| 8.24474 | 0.316192 | standard |
| 8.25057 | 0.311899 | standard |
| 4.50687 | 0.0249724 | standard |
| 4.53479 | 1.0 | standard |
| 4.56262 | 0.0250165 | standard |
| 7.88992 | 0.212603 | standard |
| 7.90802 | 0.414282 | standard |
| 7.94244 | 0.240537 | standard |
| 7.9472 | 0.237862 | standard |
| 7.96058 | 0.124131 | standard |
| 7.96534 | 0.124855 | standard |
| 8.24531 | 0.353822 | standard |
| 8.25001 | 0.353235 | standard |
| 4.51121 | 0.0374831 | standard |
| 4.53427 | 1.00004 | standard |
| 4.53522 | 1.00004 | standard |
| 4.55837 | 0.0374249 | standard |
| 7.89191 | 0.266352 | standard |
| 7.90698 | 0.46654 | standard |
| 7.94391 | 0.269225 | standard |
| 7.94791 | 0.267673 | standard |
| 7.95897 | 0.155452 | standard |
| 7.96298 | 0.155216 | standard |
| 8.24569 | 0.413081 | standard |
| 8.24963 | 0.413405 | standard |
| 4.51428 | 0.0530463 | standard |
| 4.53381 | 1.00003 | standard |
| 4.53577 | 1.00003 | standard |
| 4.55531 | 0.0530463 | standard |
| 7.89324 | 0.319511 | standard |
| 7.90618 | 0.516835 | standard |
| 7.94499 | 0.297835 | standard |
| 7.94842 | 0.297198 | standard |
| 7.95787 | 0.186377 | standard |
| 7.96131 | 0.185329 | standard |
| 8.24592 | 0.470766 | standard |
| 8.24935 | 0.470765 | standard |
| 4.51546 | 0.0618247 | standard |
| 4.53363 | 1.00042 | standard |
| 4.53595 | 1.00042 | standard |
| 4.55402 | 0.0619068 | standard |
| 7.89374 | 0.344742 | standard |
| 7.90584 | 0.54098 | standard |
| 7.94548 | 0.312411 | standard |
| 7.94862 | 0.31213 | standard |
| 7.95747 | 0.200578 | standard |
| 7.96072 | 0.199161 | standard |
| 8.24607 | 0.498071 | standard |
| 8.24925 | 0.498675 | standard |
| 4.51655 | 0.0701981 | standard |
| 4.5335 | 1.00001 | standard |
| 4.53599 | 1.00001 | standard |
| 4.55303 | 0.07011 | standard |
| 7.89424 | 0.363496 | standard |
| 7.90554 | 0.554768 | standard |
| 7.94588 | 0.320033 | standard |
| 7.94882 | 0.320098 | standard |
| 7.95717 | 0.212586 | standard |
| 7.96012 | 0.210991 | standard |
| 8.24616 | 0.516004 | standard |
| 8.24916 | 0.516712 | standard |
| 4.51824 | 0.088229 | standard |
| 4.53335 | 1.0015 | standard |
| 4.53623 | 1.0015 | standard |
| 4.55125 | 0.0883301 | standard |
| 7.89498 | 0.399244 | standard |
| 7.90504 | 0.582879 | standard |
| 7.94646 | 0.334766 | standard |
| 7.94913 | 0.335453 | standard |
| 7.95657 | 0.233065 | standard |
| 7.95924 | 0.230921 | standard |
| 8.2463 | 0.553211 | standard |
| 8.24897 | 0.553211 | standard |
| 4.51903 | 0.0972407 | standard |
| 4.53324 | 1.00097 | standard |
| 4.53624 | 1.00097 | standard |
| 4.55056 | 0.0971346 | standard |
| 7.89533 | 0.414217 | standard |
| 7.90484 | 0.591808 | standard |
| 7.94675 | 0.338536 | standard |
| 7.94933 | 0.339658 | standard |
| 7.95627 | 0.240653 | standard |
| 7.95885 | 0.238092 | standard |
| 8.2464 | 0.566421 | standard |
| 8.24892 | 0.565338 | standard |
| 4.51962 | 0.106708 | standard |
| 4.53313 | 1.00054 | standard |
| 4.53635 | 1.00054 | standard |
| 4.54986 | 0.106708 | standard |
| 7.89557 | 0.428207 | standard |
| 7.90465 | 0.6026 | standard |
| 7.94705 | 0.346532 | standard |
| 7.94943 | 0.347814 | standard |
| 7.95607 | 0.248633 | standard |
| 7.95856 | 0.245892 | standard |
| 8.24639 | 0.577063 | standard |
| 8.24888 | 0.577063 | standard |
| 4.5224 | 0.162066 | standard |
| 4.53281 | 1.00004 | standard |
| 4.53677 | 1.00004 | standard |
| 4.54719 | 0.162066 | standard |
| 7.89681 | 0.492375 | standard |
| 7.90375 | 0.63944 | standard |
| 7.94823 | 0.36841 | standard |
| 7.95004 | 0.3707 | standard |
| 7.95517 | 0.287975 | standard |
| 7.95697 | 0.284577 | standard |
| 8.24668 | 0.633095 | standard |
| 8.24859 | 0.633095 | standard |