2-(1,3-Benzoxazol-2-ylsulfanyl)acetonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.14794 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H6N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2 | |
| Note 1 | 14?15 | |
| Note 2 | 16?!7 | |
| Note 3 | 18,19 missing | |
| Note 4 | coupling almost fits | |
| Note 5 | higher field |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(1,3-Benzoxazol-2-ylsulfanyl)acetonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 7.441 | 7.635 | 8.341 | 1.559 | 0 | 0 |
| 15 | 0 | 7.431 | 1.559 | 8.341 | 0 | 0 |
| 16 | 0 | 0 | 7.695 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.652 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 4.184 | 12.19 |
| 19 | 0 | 0 | 0 | 0 | 0 | 4.218 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.17128 | 0.328603 | standard |
| 4.19161 | 1.0 | standard |
| 4.21095 | 1.0 | standard |
| 4.23128 | 0.328603 | standard |
| 7.41329 | 0.0622276 | standard |
| 7.41679 | 0.106012 | standard |
| 7.42591 | 0.4086 | standard |
| 7.42916 | 0.643788 | standard |
| 7.43555 | 0.747126 | standard |
| 7.44182 | 0.701179 | standard |
| 7.44536 | 0.439402 | standard |
| 7.4543 | 0.123742 | standard |
| 7.45794 | 0.0706397 | standard |
| 7.64375 | 0.39387 | standard |
| 7.64772 | 0.281929 | standard |
| 7.65002 | 0.262921 | standard |
| 7.65378 | 0.255844 | standard |
| 7.65609 | 0.267442 | standard |
| 7.66009 | 0.354762 | standard |
| 7.6746 | 0.0307588 | standard |
| 7.68699 | 0.394106 | standard |
| 7.69085 | 0.282265 | standard |
| 7.69314 | 0.260977 | standard |
| 7.69715 | 0.253641 | standard |
| 7.69945 | 0.266988 | standard |
| 7.70333 | 0.356367 | standard |
| 4.20128 | 1.0 | standard |
| 7.26663 | 0.0890683 | standard |
| 7.37147 | 0.140219 | standard |
| 7.41908 | 0.190033 | standard |
| 7.51599 | 0.666476 | standard |
| 7.57989 | 0.610292 | standard |
| 7.7097 | 0.149029 | standard |
| 7.84186 | 0.077927 | standard |
| 4.20128 | 1.00001 | standard |
| 7.33242 | 0.127601 | standard |
| 7.39752 | 0.190334 | standard |
| 7.43427 | 0.241918 | standard |
| 7.49842 | 0.458039 | standard |
| 7.55454 | 0.242133 | standard |
| 7.58999 | 0.343849 | standard |
| 7.63424 | 0.312294 | standard |
| 7.68951 | 0.187297 | standard |
| 7.73 | 0.141514 | standard |
| 7.79529 | 0.0841404 | standard |
| 4.20123 | 1.0 | standard |
| 7.36213 | 0.159356 | standard |
| 7.41061 | 0.214529 | standard |
| 7.43869 | 0.264937 | standard |
| 7.4861 | 0.406153 | standard |
| 7.53065 | 0.137256 | standard |
| 7.60177 | 0.287581 | standard |
| 7.64622 | 0.339584 | standard |
| 7.68044 | 0.206213 | standard |
| 7.72324 | 0.178109 | standard |
| 7.76743 | 0.102121 | standard |
| 4.20128 | 1.00002 | standard |
| 7.37152 | 0.174087 | standard |
| 7.4145 | 0.224398 | standard |
| 7.4396 | 0.270789 | standard |
| 7.48161 | 0.394806 | standard |
| 7.52099 | 0.116994 | standard |
| 7.56984 | 0.0740102 | standard |
| 7.60669 | 0.27462 | standard |
| 7.64883 | 0.349809 | standard |
| 7.67642 | 0.201524 | standard |
| 7.69779 | 0.163143 | standard |
| 7.71533 | 0.197255 | standard |
| 7.75837 | 0.109233 | standard |
| 4.07759 | 0.0167733 | standard |
| 4.20128 | 1.00002 | standard |
| 4.32496 | 0.0167764 | standard |
| 7.37878 | 0.188266 | standard |
| 7.41756 | 0.23216 | standard |
| 7.44 | 0.2754 | standard |
| 7.47773 | 0.390143 | standard |
| 7.51351 | 0.106188 | standard |
| 7.57862 | 0.065086 | standard |
| 7.61074 | 0.259932 | standard |
| 7.65128 | 0.337509 | standard |
| 7.70901 | 0.21083 | standard |
| 7.75126 | 0.115748 | standard |
| 4.13593 | 0.0635823 | standard |
| 4.19748 | 1.00002 | standard |
| 4.20507 | 1.00002 | standard |
| 4.26662 | 0.0635831 | standard |
| 7.38751 | 0.0589181 | standard |
| 7.4092 | 0.382036 | standard |
| 7.43132 | 0.378869 | standard |
| 7.43703 | 0.396564 | standard |
| 7.45848 | 0.520273 | standard |
| 7.48029 | 0.0987209 | standard |
| 7.629 | 0.2939 | standard |
| 7.65051 | 0.249301 | standard |
| 7.65636 | 0.246643 | standard |
| 7.66212 | 0.241179 | standard |
| 7.6726 | 0.384752 | standard |
| 7.69598 | 0.242059 | standard |
| 7.7214 | 0.204028 | standard |
| 4.15443 | 0.13406 | standard |
| 4.19514 | 1.00015 | standard |
| 4.20742 | 1.00015 | standard |
| 4.24812 | 0.134059 | standard |
| 7.40191 | 0.0753228 | standard |
| 7.41853 | 0.486222 | standard |
| 7.42707 | 0.370159 | standard |
| 7.43501 | 0.533106 | standard |
| 7.44281 | 0.407106 | standard |
| 7.45113 | 0.573399 | standard |
| 7.46782 | 0.105211 | standard |
| 7.63617 | 0.339914 | standard |
| 7.64626 | 0.226373 | standard |
| 7.65255 | 0.288896 | standard |
| 7.65913 | 0.222168 | standard |
| 7.66901 | 0.322827 | standard |
| 7.67933 | 0.380635 | standard |
| 7.68842 | 0.234681 | standard |
| 7.69577 | 0.293131 | standard |
| 7.70266 | 0.202004 | standard |
| 7.71218 | 0.268539 | standard |
| 4.16315 | 0.204452 | standard |
| 4.1936 | 1.00002 | standard |
| 4.20886 | 1.00001 | standard |
| 4.23941 | 0.204398 | standard |
| 7.40941 | 0.085442 | standard |
| 7.42339 | 0.493173 | standard |
| 7.42792 | 0.415296 | standard |
| 7.43532 | 0.639325 | standard |
| 7.44279 | 0.46214 | standard |
| 7.44655 | 0.552541 | standard |
| 7.4611 | 0.110385 | standard |
| 7.63988 | 0.362021 | standard |
| 7.64667 | 0.241227 | standard |
| 7.65215 | 0.305772 | standard |
| 7.6576 | 0.224304 | standard |
| 7.66458 | 0.312044 | standard |
| 7.67386 | 0.10591 | standard |
| 7.68311 | 0.364699 | standard |
| 7.68954 | 0.242464 | standard |
| 7.69537 | 0.288578 | standard |
| 7.7012 | 0.220876 | standard |
| 7.70774 | 0.304618 | standard |
| 4.1681 | 0.269864 | standard |
| 4.1925 | 1.0 | standard |
| 4.21005 | 1.0 | standard |
| 4.23445 | 0.269864 | standard |
| 7.4095 | 0.0504331 | standard |
| 7.41377 | 0.0953269 | standard |
| 7.42751 | 0.538608 | standard |
| 7.4354 | 0.706049 | standard |
| 7.44326 | 0.598825 | standard |
| 7.44629 | 0.474978 | standard |
| 7.45703 | 0.116084 | standard |
| 7.46156 | 0.057293 | standard |
| 7.64216 | 0.376571 | standard |
| 7.64722 | 0.259335 | standard |
| 7.65098 | 0.262651 | standard |
| 7.65295 | 0.259201 | standard |
| 7.65678 | 0.242393 | standard |
| 7.66188 | 0.331834 | standard |
| 7.68541 | 0.37713 | standard |
| 7.69021 | 0.258004 | standard |
| 7.69402 | 0.253739 | standard |
| 7.69656 | 0.250783 | standard |
| 7.70026 | 0.243525 | standard |
| 7.70511 | 0.332674 | standard |
| 4.17128 | 0.328598 | standard |
| 4.19161 | 1.0 | standard |
| 4.21095 | 1.0 | standard |
| 4.23128 | 0.328598 | standard |
| 7.41329 | 0.0622277 | standard |
| 7.41679 | 0.106012 | standard |
| 7.42591 | 0.408603 | standard |
| 7.42916 | 0.643789 | standard |
| 7.43555 | 0.747126 | standard |
| 7.44182 | 0.70118 | standard |
| 7.44536 | 0.439405 | standard |
| 7.4543 | 0.123742 | standard |
| 7.45794 | 0.0706397 | standard |
| 7.64375 | 0.39387 | standard |
| 7.64772 | 0.281931 | standard |
| 7.65002 | 0.262923 | standard |
| 7.65378 | 0.255846 | standard |
| 7.65609 | 0.267444 | standard |
| 7.66009 | 0.354761 | standard |
| 7.6746 | 0.0307596 | standard |
| 7.68699 | 0.394106 | standard |
| 7.69085 | 0.282263 | standard |
| 7.69314 | 0.260979 | standard |
| 7.69715 | 0.253643 | standard |
| 7.69945 | 0.26699 | standard |
| 7.70333 | 0.356367 | standard |
| 4.17346 | 0.38044 | standard |
| 4.19081 | 1.0 | standard |
| 4.21174 | 1.0 | standard |
| 4.2291 | 0.38044 | standard |
| 7.41596 | 0.074157 | standard |
| 7.41885 | 0.115462 | standard |
| 7.42676 | 0.394734 | standard |
| 7.43007 | 0.63428 | standard |
| 7.4356 | 0.775915 | standard |
| 7.44104 | 0.671163 | standard |
| 7.44456 | 0.423647 | standard |
| 7.45235 | 0.132126 | standard |
| 7.45523 | 0.0835903 | standard |
| 7.64484 | 0.409904 | standard |
| 7.64817 | 0.306652 | standard |
| 7.65555 | 0.291732 | standard |
| 7.6589 | 0.373882 | standard |
| 7.67029 | 0.0208865 | standard |
| 7.67678 | 0.0224933 | standard |
| 7.68809 | 0.410209 | standard |
| 7.6913 | 0.307503 | standard |
| 7.6989 | 0.288667 | standard |
| 7.70214 | 0.375907 | standard |
| 4.17425 | 0.403899 | standard |
| 4.19052 | 1.0 | standard |
| 4.21204 | 1.0 | standard |
| 4.2283 | 0.403899 | standard |
| 7.41702 | 0.0804295 | standard |
| 7.41963 | 0.120069 | standard |
| 7.42714 | 0.393463 | standard |
| 7.43038 | 0.577272 | standard |
| 7.4356 | 0.78826 | standard |
| 7.44066 | 0.602255 | standard |
| 7.44418 | 0.419769 | standard |
| 7.45156 | 0.135591 | standard |
| 7.45429 | 0.0884639 | standard |
| 7.64533 | 0.41828 | standard |
| 7.64841 | 0.322748 | standard |
| 7.65531 | 0.307469 | standard |
| 7.6584 | 0.383581 | standard |
| 7.6775 | 0.0199272 | standard |
| 7.68858 | 0.418851 | standard |
| 7.69153 | 0.32393 | standard |
| 7.69867 | 0.305286 | standard |
| 7.70165 | 0.386166 | standard |
| 4.17495 | 0.425911 | standard |
| 4.19022 | 0.999966 | standard |
| 4.21234 | 1.0 | standard |
| 4.22751 | 0.426003 | standard |
| 7.41798 | 0.0861488 | standard |
| 7.42041 | 0.124902 | standard |
| 7.42741 | 0.390307 | standard |
| 7.43025 | 0.520198 | standard |
| 7.43112 | 0.513113 | standard |
| 7.4356 | 0.794301 | standard |
| 7.43981 | 0.537072 | standard |
| 7.44095 | 0.533689 | standard |
| 7.4439 | 0.41495 | standard |
| 7.45088 | 0.13987 | standard |
| 7.45331 | 0.0952726 | standard |
| 7.63494 | 0.015031 | standard |
| 7.64573 | 0.427329 | standard |
| 7.64852 | 0.337877 | standard |
| 7.6551 | 0.322195 | standard |
| 7.65791 | 0.393854 | standard |
| 7.67807 | 0.017955 | standard |
| 7.68898 | 0.425364 | standard |
| 7.69176 | 0.335375 | standard |
| 7.69844 | 0.317999 | standard |
| 7.70125 | 0.394316 | standard |
| 4.17614 | 0.465987 | standard |
| 4.18972 | 1.0 | standard |
| 4.21283 | 1.0 | standard |
| 4.22642 | 0.465987 | standard |
| 7.41954 | 0.0983461 | standard |
| 7.42159 | 0.134322 | standard |
| 7.42788 | 0.394088 | standard |
| 7.4301 | 0.461127 | standard |
| 7.43255 | 0.457736 | standard |
| 7.43559 | 0.795649 | standard |
| 7.43877 | 0.482962 | standard |
| 7.44108 | 0.481564 | standard |
| 7.44343 | 0.415411 | standard |
| 7.4497 | 0.148381 | standard |
| 7.45175 | 0.10747 | standard |
| 7.64633 | 0.440301 | standard |
| 7.64889 | 0.373912 | standard |
| 7.65477 | 0.349219 | standard |
| 7.65721 | 0.411133 | standard |
| 7.68454 | 0.0434232 | standard |
| 7.68968 | 0.44114 | standard |
| 7.69211 | 0.371038 | standard |
| 7.69798 | 0.347613 | standard |
| 7.70056 | 0.408712 | standard |
| 4.17663 | 0.484272 | standard |
| 4.18942 | 1.0 | standard |
| 4.21303 | 0.999953 | standard |
| 4.22592 | 0.484166 | standard |
| 7.4201 | 0.10293 | standard |
| 7.42209 | 0.138181 | standard |
| 7.42806 | 0.395249 | standard |
| 7.43018 | 0.454789 | standard |
| 7.43288 | 0.453837 | standard |
| 7.43565 | 0.788167 | standard |
| 7.4383 | 0.481335 | standard |
| 7.44111 | 0.467994 | standard |
| 7.44324 | 0.418021 | standard |
| 7.4492 | 0.151848 | standard |
| 7.45118 | 0.11193 | standard |
| 7.64663 | 0.448309 | standard |
| 7.64897 | 0.386798 | standard |
| 7.65454 | 0.368076 | standard |
| 7.65692 | 0.417663 | standard |
| 7.6846 | 0.0391323 | standard |
| 7.68998 | 0.449694 | standard |
| 7.69219 | 0.384638 | standard |
| 7.6979 | 0.360642 | standard |
| 7.70026 | 0.417634 | standard |
| 4.17703 | 0.501327 | standard |
| 4.18923 | 0.999948 | standard |
| 4.21333 | 1.0 | standard |
| 4.22543 | 0.50144 | standard |
| 7.42068 | 0.107715 | standard |
| 7.42258 | 0.142216 | standard |
| 7.42824 | 0.397247 | standard |
| 7.43026 | 0.450096 | standard |
| 7.43335 | 0.471201 | standard |
| 7.43564 | 0.759334 | standard |
| 7.43795 | 0.487176 | standard |
| 7.44113 | 0.465232 | standard |
| 7.44304 | 0.424029 | standard |
| 7.44882 | 0.156216 | standard |
| 7.45058 | 0.118814 | standard |
| 7.64693 | 0.458144 | standard |
| 7.64906 | 0.405547 | standard |
| 7.65447 | 0.383222 | standard |
| 7.65661 | 0.427853 | standard |
| 7.68491 | 0.0365432 | standard |
| 7.69017 | 0.454689 | standard |
| 7.69229 | 0.395628 | standard |
| 7.69783 | 0.375808 | standard |
| 7.69996 | 0.427621 | standard |
| 7.70515 | 0.0337561 | standard |
| 4.17891 | 0.585345 | standard |
| 4.18823 | 1.0 | standard |
| 4.21422 | 0.99992 | standard |
| 4.22364 | 0.585202 | standard |
| 7.42322 | 0.138003 | standard |
| 7.42455 | 0.165669 | standard |
| 7.42903 | 0.433906 | standard |
| 7.43045 | 0.454623 | standard |
| 7.43485 | 0.772705 | standard |
| 7.43654 | 0.777972 | standard |
| 7.44095 | 0.465585 | standard |
| 7.44236 | 0.448238 | standard |
| 7.44684 | 0.176996 | standard |
| 7.44817 | 0.146445 | standard |
| 7.64239 | 0.0208111 | standard |
| 7.64802 | 0.496144 | standard |
| 7.64944 | 0.472904 | standard |
| 7.65403 | 0.45641 | standard |
| 7.65553 | 0.465089 | standard |
| 7.66114 | 0.0203152 | standard |
| 7.68559 | 0.021376 | standard |
| 7.69126 | 0.487884 | standard |
| 7.69276 | 0.470938 | standard |
| 7.69735 | 0.446114 | standard |
| 7.69876 | 0.470374 | standard |
| 7.70441 | 0.020095 | standard |