2-[(4-Methylphenyl)thio]nicotinic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02503 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16) | |
| Note 1 | 23,24?25,26 | |
| Note 2 | 22?27 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-[(4-Methylphenyl)thio]nicotinic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 2.361 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 2.361 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 2.361 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 7.237 | 8.083 | 0 | 0 | 0 | 0 | 5.112 |
| 22 | 0 | 0 | 0 | 0 | 7.883 | 0 | 0 | 0 | 0 | 1.721 |
| 23 | 0 | 0 | 0 | 0 | 0 | 7.287 | 1.5 | 8.015 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 7.287 | 0.5 | 8.015 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.399 | 1.5 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.399 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.209 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.36132 | 1.0 | standard |
| 7.22623 | 0.0882834 | standard |
| 7.23479 | 0.0965503 | standard |
| 7.23966 | 0.0975164 | standard |
| 7.24822 | 0.0900189 | standard |
| 7.27948 | 0.247618 | standard |
| 7.29286 | 0.311506 | standard |
| 7.39247 | 0.309289 | standard |
| 7.40585 | 0.2488 | standard |
| 7.87522 | 0.108184 | standard |
| 7.87766 | 0.109149 | standard |
| 7.88869 | 0.108083 | standard |
| 7.89113 | 0.107107 | standard |
| 8.20364 | 0.110514 | standard |
| 8.20611 | 0.114659 | standard |
| 8.21209 | 0.114658 | standard |
| 8.21456 | 0.110513 | standard |
| 2.36132 | 0.943527 | standard |
| 7.05601 | 0.067556 | standard |
| 7.17935 | 0.113418 | standard |
| 7.3439 | 1.0 | standard |
| 7.55983 | 0.0521821 | standard |
| 7.7768 | 0.121188 | standard |
| 7.81718 | 0.147612 | standard |
| 7.97839 | 0.0767352 | standard |
| 8.01985 | 0.0827301 | standard |
| 8.13147 | 0.13053 | standard |
| 8.17285 | 0.113034 | standard |
| 8.25428 | 0.1038 | standard |
| 8.29539 | 0.0863561 | standard |
| 2.36132 | 1.0 | standard |
| 7.11972 | 0.0773832 | standard |
| 7.20152 | 0.144209 | standard |
| 7.25556 | 0.158422 | standard |
| 7.32906 | 0.732362 | standard |
| 7.35691 | 0.695316 | standard |
| 7.4984 | 0.077459 | standard |
| 7.80989 | 0.12234 | standard |
| 7.8353 | 0.138769 | standard |
| 7.94417 | 0.0865775 | standard |
| 7.96999 | 0.0906081 | standard |
| 8.15643 | 0.126393 | standard |
| 8.18248 | 0.117818 | standard |
| 8.23962 | 0.111156 | standard |
| 8.26551 | 0.0970401 | standard |
| 2.36132 | 1.0 | standard |
| 7.15047 | 0.0799447 | standard |
| 7.21495 | 0.186551 | standard |
| 7.25043 | 0.147382 | standard |
| 7.31882 | 0.615953 | standard |
| 7.36543 | 0.529035 | standard |
| 7.46904 | 0.101595 | standard |
| 7.82718 | 0.119047 | standard |
| 7.84587 | 0.13059 | standard |
| 7.92791 | 0.0910846 | standard |
| 7.94685 | 0.094933 | standard |
| 8.16925 | 0.12204 | standard |
| 8.18827 | 0.117194 | standard |
| 8.23208 | 0.112067 | standard |
| 8.25101 | 0.100707 | standard |
| 2.36132 | 1.0 | standard |
| 7.16051 | 0.0807827 | standard |
| 7.2218 | 0.181593 | standard |
| 7.24814 | 0.158127 | standard |
| 7.3164 | 0.546527 | standard |
| 7.368 | 0.494026 | standard |
| 7.45969 | 0.111903 | standard |
| 7.83308 | 0.117815 | standard |
| 7.84965 | 0.127891 | standard |
| 7.92266 | 0.0926206 | standard |
| 7.93932 | 0.0954338 | standard |
| 8.17358 | 0.120581 | standard |
| 8.19043 | 0.116874 | standard |
| 8.22941 | 0.111934 | standard |
| 8.24618 | 0.100985 | standard |
| 2.36132 | 1.0 | standard |
| 7.1685 | 0.0814291 | standard |
| 7.23264 | 0.176396 | standard |
| 7.24733 | 0.17645 | standard |
| 7.31478 | 0.500159 | standard |
| 7.37013 | 0.469228 | standard |
| 7.45234 | 0.122875 | standard |
| 7.83786 | 0.117129 | standard |
| 7.8526 | 0.126037 | standard |
| 7.91846 | 0.0944833 | standard |
| 7.93339 | 0.0973192 | standard |
| 8.17705 | 0.119508 | standard |
| 8.19216 | 0.116694 | standard |
| 8.22739 | 0.112434 | standard |
| 8.24245 | 0.102787 | standard |
| 2.36132 | 1.0 | standard |
| 7.20366 | 0.0853022 | standard |
| 7.2293 | 0.0995314 | standard |
| 7.24411 | 0.119054 | standard |
| 7.26367 | 0.231192 | standard |
| 7.30345 | 0.375128 | standard |
| 7.38187 | 0.372456 | standard |
| 7.42237 | 0.188266 | standard |
| 7.85992 | 0.113518 | standard |
| 7.86724 | 0.115978 | standard |
| 7.90022 | 0.101834 | standard |
| 7.90755 | 0.101575 | standard |
| 8.1929 | 0.112448 | standard |
| 8.20031 | 0.115252 | standard |
| 8.21815 | 0.114081 | standard |
| 8.22556 | 0.108837 | standard |
| 2.36132 | 1.0 | standard |
| 7.21504 | 0.0867228 | standard |
| 7.23217 | 0.0965058 | standard |
| 7.24182 | 0.104118 | standard |
| 7.25912 | 0.112673 | standard |
| 7.27156 | 0.224412 | standard |
| 7.2985 | 0.341692 | standard |
| 7.38686 | 0.34136 | standard |
| 7.41374 | 0.217142 | standard |
| 7.86751 | 0.111628 | standard |
| 7.87239 | 0.112612 | standard |
| 7.89447 | 0.1054 | standard |
| 7.89921 | 0.10437 | standard |
| 8.19823 | 0.110548 | standard |
| 8.20317 | 0.114703 | standard |
| 8.21513 | 0.114701 | standard |
| 8.22007 | 0.110543 | standard |
| 2.36132 | 1.0 | standard |
| 7.22068 | 0.0875867 | standard |
| 7.23353 | 0.0963828 | standard |
| 7.24083 | 0.10025 | standard |
| 7.25358 | 0.0951381 | standard |
| 7.27562 | 0.234533 | standard |
| 7.2958 | 0.325165 | standard |
| 7.38961 | 0.325826 | standard |
| 7.40969 | 0.232673 | standard |
| 7.87137 | 0.110325 | standard |
| 7.87497 | 0.111275 | standard |
| 7.89158 | 0.106989 | standard |
| 7.89517 | 0.105999 | standard |
| 8.20088 | 0.110167 | standard |
| 8.20465 | 0.114424 | standard |
| 8.21355 | 0.114423 | standard |
| 8.21732 | 0.110166 | standard |
| 2.36132 | 1.0 | standard |
| 7.22405 | 0.0880556 | standard |
| 7.2343 | 0.0965024 | standard |
| 7.24015 | 0.0984046 | standard |
| 7.2504 | 0.0914747 | standard |
| 7.27794 | 0.241911 | standard |
| 7.29404 | 0.316211 | standard |
| 7.3913 | 0.316098 | standard |
| 7.40738 | 0.241032 | standard |
| 7.87367 | 0.10852 | standard |
| 7.87663 | 0.1095 | standard |
| 7.88982 | 0.107356 | standard |
| 7.89277 | 0.106366 | standard |
| 8.2025 | 0.110318 | standard |
| 8.20549 | 0.114545 | standard |
| 8.21261 | 0.114529 | standard |
| 8.2156 | 0.110315 | standard |
| 2.36132 | 1.0 | standard |
| 7.22623 | 0.0882834 | standard |
| 7.23479 | 0.0965509 | standard |
| 7.23966 | 0.0975175 | standard |
| 7.24822 | 0.0900189 | standard |
| 7.27948 | 0.247619 | standard |
| 7.29286 | 0.311508 | standard |
| 7.39247 | 0.30929 | standard |
| 7.40585 | 0.248801 | standard |
| 7.87522 | 0.108185 | standard |
| 7.87766 | 0.10915 | standard |
| 7.88869 | 0.108084 | standard |
| 7.89113 | 0.107108 | standard |
| 8.20364 | 0.110515 | standard |
| 8.20611 | 0.114659 | standard |
| 8.21209 | 0.114659 | standard |
| 8.21456 | 0.110514 | standard |
| 2.36132 | 1.0 | standard |
| 7.22781 | 0.0885531 | standard |
| 7.23518 | 0.0966827 | standard |
| 7.23937 | 0.0968446 | standard |
| 7.24663 | 0.0891268 | standard |
| 7.28055 | 0.252245 | standard |
| 7.29203 | 0.304787 | standard |
| 7.39334 | 0.305426 | standard |
| 7.40478 | 0.252177 | standard |
| 7.87637 | 0.107444 | standard |
| 7.87848 | 0.108435 | standard |
| 7.88786 | 0.108427 | standard |
| 7.88997 | 0.10741 | standard |
| 8.2044 | 0.110377 | standard |
| 8.20653 | 0.114716 | standard |
| 8.21157 | 0.114707 | standard |
| 8.2137 | 0.110343 | standard |
| 2.36132 | 1.0 | standard |
| 7.22851 | 0.0885372 | standard |
| 7.23538 | 0.0970693 | standard |
| 7.23917 | 0.0970889 | standard |
| 7.24604 | 0.0889396 | standard |
| 7.28094 | 0.253104 | standard |
| 7.29168 | 0.302438 | standard |
| 7.39367 | 0.304411 | standard |
| 7.40439 | 0.253152 | standard |
| 7.87686 | 0.107917 | standard |
| 7.87879 | 0.108939 | standard |
| 7.88756 | 0.108957 | standard |
| 7.88948 | 0.107984 | standard |
| 8.20469 | 0.110787 | standard |
| 8.20663 | 0.114781 | standard |
| 8.21147 | 0.114844 | standard |
| 8.21341 | 0.110805 | standard |
| 2.36132 | 1.0 | standard |
| 7.229 | 0.088442 | standard |
| 7.23547 | 0.0967779 | standard |
| 7.23907 | 0.0968458 | standard |
| 7.24554 | 0.0887725 | standard |
| 7.2813 | 0.255502 | standard |
| 7.29135 | 0.302181 | standard |
| 7.39397 | 0.301987 | standard |
| 7.40401 | 0.256217 | standard |
| 7.87726 | 0.108962 | standard |
| 7.87898 | 0.109866 | standard |
| 7.88736 | 0.109867 | standard |
| 7.88908 | 0.108962 | standard |
| 8.20497 | 0.110136 | standard |
| 8.20685 | 0.114507 | standard |
| 8.21125 | 0.114507 | standard |
| 8.21313 | 0.110135 | standard |
| 2.36132 | 1.0 | standard |
| 7.22999 | 0.0884685 | standard |
| 7.23567 | 0.0966901 | standard |
| 7.23888 | 0.0965972 | standard |
| 7.24465 | 0.0883135 | standard |
| 7.28189 | 0.256967 | standard |
| 7.29086 | 0.298345 | standard |
| 7.3945 | 0.299502 | standard |
| 7.40342 | 0.258413 | standard |
| 7.87781 | 0.106343 | standard |
| 7.87952 | 0.107418 | standard |
| 7.88684 | 0.109174 | standard |
| 7.88842 | 0.108028 | standard |
| 8.20545 | 0.111187 | standard |
| 8.20705 | 0.11523 | standard |
| 8.21105 | 0.115224 | standard |
| 8.21265 | 0.110957 | standard |
| 2.36132 | 1.0 | standard |
| 7.23039 | 0.0884273 | standard |
| 7.23576 | 0.0963019 | standard |
| 7.23888 | 0.0963306 | standard |
| 7.24425 | 0.0880541 | standard |
| 7.28218 | 0.257867 | standard |
| 7.29062 | 0.298455 | standard |
| 7.39469 | 0.297194 | standard |
| 7.40316 | 0.260693 | standard |
| 7.8781 | 0.10632 | standard |
| 7.87973 | 0.107357 | standard |
| 7.88663 | 0.109112 | standard |
| 7.88813 | 0.107734 | standard |
| 8.20564 | 0.111194 | standard |
| 8.20715 | 0.115286 | standard |
| 8.21094 | 0.115146 | standard |
| 8.21246 | 0.110654 | standard |
| 2.36132 | 1.0 | standard |
| 7.23069 | 0.0883179 | standard |
| 7.23586 | 0.0964271 | standard |
| 7.23878 | 0.0965444 | standard |
| 7.24386 | 0.0886254 | standard |
| 7.28238 | 0.259092 | standard |
| 7.29042 | 0.297911 | standard |
| 7.39492 | 0.297992 | standard |
| 7.40295 | 0.259388 | standard |
| 7.87841 | 0.10853 | standard |
| 7.87982 | 0.109466 | standard |
| 7.88641 | 0.107431 | standard |
| 7.88796 | 0.106409 | standard |
| 8.20571 | 0.10923 | standard |
| 8.20728 | 0.113619 | standard |
| 8.21084 | 0.115508 | standard |
| 8.21227 | 0.111433 | standard |
| 2.36132 | 1.0 | standard |
| 7.23227 | 0.0884209 | standard |
| 7.23615 | 0.0964751 | standard |
| 7.23839 | 0.0963697 | standard |
| 7.24237 | 0.0877039 | standard |
| 7.28333 | 0.262172 | standard |
| 7.28957 | 0.293949 | standard |
| 7.39581 | 0.294149 | standard |
| 7.40198 | 0.262169 | standard |
| 7.87945 | 0.106009 | standard |
| 7.88065 | 0.107054 | standard |
| 7.88571 | 0.109522 | standard |
| 7.88677 | 0.108183 | standard |
| 8.20648 | 0.108822 | standard |
| 8.20769 | 0.11331 | standard |
| 8.21042 | 0.1156 | standard |
| 8.2115 | 0.11116 | standard |