Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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5-[(2-Thienylmethyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione

Simulation outputs:

InChI=1S/C7H7N3S3/c11-7-10-9-6(13-7)8-4-5-2-1-3-12-5/h1-3H,4H2,(H,8,9)(H,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.17808
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H7N3S3/c11-7-10-9-6(13-7)8-4-5-2-1-3-12-5/h1-3H,4H2,(H,8,9)(H,10,11)
Note 1 17,18 missing (Saturated?)
Note 2 15?!6

Sample description:

Compound Type Concentration
5-[(2-Thienylmethyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

14 15 16 17 18
14 7.026 5.608 4.014 0 0
15 0 7.367 1.429 0 0
16 0 0 7.094 0 0
17 0 0 0 4.9 14.01
18 0 0 0 0 4.903

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.125062 standard
0.17974 standard
0.167772 standard
0.154295 standard
0.199291 standard
0.20765 standard
0.178414 standard
0.168261 standard
0.178602 standard
0.182003 standard
0.175289 standard
0.17173 standard
1.0 standard
0.0521331 standard
0.196823 standard
0.649237 standard
0.240939 standard
0.163229 standard
0.134253 standard
0.096747 standard
1.0 standard
0.063201 standard
0.19674 standard
0.536442 standard
0.208483 standard
0.172191 standard
0.137869 standard
0.11467 standard
1.0 standard
0.0722562 standard
0.195042 standard
0.478353 standard
0.198124 standard
0.178559 standard
0.144375 standard
0.127171 standard
1.0 standard
0.0761271 standard
0.194365 standard
0.466633 standard
0.346588 standard
0.195506 standard
0.180566 standard
0.147337 standard
0.13193 standard
1.0 standard
0.079623 standard
0.193414 standard
0.409862 standard
0.318559 standard
0.193691 standard
0.182079 standard
0.15098 standard
0.136361 standard
1.0 standard
0.101273 standard
0.186857 standard
0.196553 standard
0.221235 standard
0.241576 standard
0.155147 standard
0.133173 standard
0.187835 standard
0.186246 standard
0.16515 standard
0.158933 standard
1.0 standard
0.111508 standard
0.183411 standard
0.163092 standard
0.173548 standard
0.208948 standard
0.221092 standard
0.165229 standard
0.14982 standard
0.182723 standard
0.185433 standard
0.169932 standard
0.165765 standard
1.00039 standard
0.117473 standard
0.182138 standard
0.166582 standard
0.163505 standard
0.20409 standard
0.214027 standard
0.171334 standard
0.15836 standard
0.184293 standard
0.187477 standard
0.172645 standard
0.168918 standard
1.00061 standard
0.121292 standard
0.181745 standard
0.169379 standard
0.158212 standard
0.201353 standard
0.210275 standard
0.175575 standard
0.1644 standard
0.18246 standard
0.185581 standard
0.17508 standard
0.171732 standard
1.0 standard
0.125061 standard
0.179741 standard
0.167774 standard
0.154295 standard
0.199293 standard
0.207651 standard
0.178415 standard
0.168262 standard
0.178603 standard
0.182004 standard
0.17529 standard
0.171731 standard
1.0 standard
0.127847 standard
0.182873 standard
0.172146 standard
0.151303 standard
0.195869 standard
0.204786 standard
0.18003 standard
0.169456 standard
0.182628 standard
0.185437 standard
0.178307 standard
0.17506 standard
1.0 standard
0.128695 standard
0.181488 standard
0.171153 standard
0.150599 standard
0.197884 standard
0.20605 standard
0.182479 standard
0.172911 standard
0.181367 standard
0.184296 standard
0.180736 standard
0.177738 standard
1.0 standard
0.129692 standard
0.180618 standard
0.170625 standard
0.149856 standard
0.196348 standard
0.204555 standard
0.182507 standard
0.172924 standard
0.180744 standard
0.183846 standard
0.180523 standard
0.177354 standard
1.0 standard
0.131934 standard
0.180709 standard
0.170182 standard
0.147891 standard
0.195745 standard
0.204114 standard
0.184552 standard
0.174928 standard
0.179569 standard
0.182725 standard
0.182726 standard
0.179569 standard
1.0 standard
0.132844 standard
0.181053 standard
0.17093 standard
0.147517 standard
0.196196 standard
0.204089 standard
0.18535 standard
0.176335 standard
0.180583 standard
0.183612 standard
0.183613 standard
0.180583 standard
1.0 standard
0.132879 standard
0.181484 standard
0.17225 standard
0.147772 standard
0.19197 standard
0.201227 standard
0.187772 standard
0.178887 standard
0.182264 standard
0.185148 standard
0.185148 standard
0.182264 standard
0.0120464 standard
1.00335 standard
0.0119522 standard
0.139658 standard
0.188565 standard
0.181002 standard
0.150512 standard
0.200915 standard
0.209575 standard
0.195415 standard
0.185905 standard
0.187198 standard
0.190298 standard
0.190299 standard
0.187198 standard
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