Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

2-Pyrrolidin-1-yl-1,3-thiazole

Simulation outputs:

InChI=1S/C7H10N2S/c1-2-5-9(4-1)7-8-3-6-10-7/h3,6H,1-2,4-5H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01522
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H10N2S/c1-2-5-9(4-1)7-8-3-6-10-7/h3,6H,1-2,4-5H2
Note 1 15?20

Sample description:

Compound Type Concentration
2-Pyrrolidin-1-yl-1,3-thiazole Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 14 15 16 17 18 19 20
11 2.039 -14.0 6.503 6.503 0 7.125 7.125 0 0 0
12 0 2.039 6.503 6.503 0 7.125 7.125 0 0 0
13 0 0 2.039 -14.0 0 0 0 7.125 7.125 0
14 0 0 0 2.039 0 0 0 7.125 7.125 0
15 0 0 0 0 7.113 0 0 0 0 3.678
16 0 0 0 0 0 3.417 -14.0 0 0 0
17 0 0 0 0 0 0 3.417 0 0 0
18 0 0 0 0 0 0 0 3.417 -14.0 0
19 0 0 0 0 0 0 0 0 3.417 0
20 0 0 0 0 0 0 0 0 0 6.633

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
2.01805 0.0535291 standard
2.0271 0.40673 standard
2.0338 0.460059 standard
2.03883 1.00035 standard
2.04389 0.456538 standard
2.05062 0.405542 standard
2.05988 0.052977 standard
3.38838 0.0203656 standard
3.40542 0.424657 standard
3.41718 0.996271 standard
3.4289 0.425161 standard
3.44596 0.0196928 standard
6.62984 0.35926 standard
6.63583 0.35926 standard
7.1095 0.358546 standard
7.11559 0.358545 standard
1.73273 0.0473381 standard
1.85453 0.304126 standard
1.95203 0.435029 standard
2.02905 0.903849 standard
2.10517 0.497819 standard
2.20301 0.491313 standard
2.34927 0.0758481 standard
3.00003 0.0356721 standard
3.25484 0.5018 standard
3.41711 1.0 standard
3.59194 0.310281 standard
6.58315 0.314749 standard
6.67415 0.438124 standard
7.07128 0.438081 standard
7.16228 0.314687 standard
1.83191 0.0489571 standard
1.91707 0.343348 standard
1.98355 0.450791 standard
2.03411 0.965223 standard
2.08454 0.486704 standard
2.15122 0.467667 standard
2.24775 0.066155 standard
3.13532 0.0282182 standard
3.30532 0.483328 standard
3.41772 1.0 standard
3.53762 0.348163 standard
6.60063 0.330257 standard
6.66132 0.412148 standard
7.08411 0.412128 standard
7.14479 0.330231 standard
1.88339 0.0502021 standard
1.94815 0.361586 standard
1.99831 0.45555 standard
2.03613 0.98884 standard
2.07394 0.479938 standard
2.12425 0.453813 standard
2.1959 0.062179 standard
3.20416 0.0263841 standard
3.33203 0.471714 standard
3.41768 1.0 standard
3.5075 0.370382 standard
6.60905 0.337526 standard
6.65452 0.398619 standard
7.09081 0.39852 standard
7.13638 0.337406 standard
1.90035 0.0503481 standard
1.95846 0.367276 standard
2.00301 0.453994 standard
2.03672 0.989896 standard
2.07043 0.47789 standard
2.11508 0.448829 standard
2.17847 0.0601233 standard
3.22757 0.0249693 standard
3.34115 0.466439 standard
3.41763 1.0 standard
3.49733 0.375849 standard
3.61023 0.0177301 standard
6.61179 0.339075 standard
6.65226 0.393157 standard
7.09317 0.393148 standard
7.13364 0.339064 standard
1.91444 0.0506351 standard
1.96661 0.371793 standard
2.00677 0.454153 standard
2.03712 0.991675 standard
2.06733 0.474606 standard
2.10769 0.443925 standard
2.16459 0.0595292 standard
3.24611 0.0251141 standard
3.3485 0.461501 standard
3.41758 1.0 standard
3.48923 0.382377 standard
6.61394 0.3404 standard
6.65038 0.38892 standard
7.09504 0.388912 standard
7.13148 0.340391 standard
1.97619 0.053952 standard
2.00313 0.401442 standard
2.02322 0.464416 standard
2.03845 0.999484 standard
2.05349 0.457978 standard
2.07376 0.413141 standard
2.10163 0.0536672 standard
3.33181 0.0189541 standard
3.38232 0.43153 standard
3.41728 1.00001 standard
3.4528 0.416349 standard
3.50403 0.020204 standard
6.62355 0.348201 standard
6.64182 0.372235 standard
7.1036 0.372233 standard
7.12187 0.348199 standard
1.9972 0.0539321 standard
2.01516 0.406885 standard
2.02855 0.462767 standard
2.03867 1.0 standard
2.04874 0.457914 standard
2.06228 0.406241 standard
2.08076 0.0530188 standard
3.35974 0.020456 standard
3.39378 0.424371 standard
3.41722 0.997462 standard
3.44084 0.42449 standard
3.47492 0.0199916 standard
6.62669 0.351295 standard
6.63887 0.367282 standard
7.10655 0.367281 standard
7.11873 0.351294 standard
2.0075 0.0535146 standard
2.02115 0.406544 standard
2.03119 0.460916 standard
2.03877 1.0 standard
2.04633 0.457356 standard
2.05646 0.406166 standard
2.07037 0.0527903 standard
3.37406 0.0204277 standard
3.39957 0.425075 standard
3.41719 0.996262 standard
3.43485 0.422495 standard
3.46044 0.020118 standard
6.62826 0.35857 standard
6.6374 0.358571 standard
7.10803 0.35857 standard
7.11716 0.358569 standard
2.01387 0.053783 standard
2.0247 0.406228 standard
2.03283 0.460819 standard
2.03883 1.00023 standard
2.04483 0.456681 standard
2.05298 0.405733 standard
2.06393 0.0530851 standard
3.38273 0.0195501 standard
3.40306 0.423449 standard
3.41718 0.9965 standard
3.43131 0.423959 standard
3.45173 0.0202414 standard
6.62915 0.358752 standard
6.63642 0.358753 standard
7.10891 0.358752 standard
7.11618 0.358752 standard
2.01805 0.0535951 standard
2.0271 0.407168 standard
2.03381 0.460576 standard
2.03883 1.00035 standard
2.04389 0.457194 standard
2.05062 0.405717 standard
2.05987 0.0529556 standard
3.38839 0.020156 standard
3.40542 0.42498 standard
3.41718 0.995442 standard
3.4289 0.425933 standard
3.44593 0.0192661 standard
6.62984 0.359361 standard
6.63583 0.359362 standard
7.1095 0.358646 standard
7.11559 0.358646 standard
2.02094 0.0536292 standard
2.02879 0.406257 standard
2.03452 0.460524 standard
2.03887 1.0 standard
2.04317 0.459389 standard
2.04896 0.404718 standard
2.05684 0.0528148 standard
3.39254 0.0194056 standard
3.40709 0.423721 standard
3.41716 0.997134 standard
3.42723 0.424454 standard
3.44183 0.0202155 standard
6.63023 0.358433 standard
6.63543 0.358433 standard
7.10999 0.358433 standard
7.1152 0.358433 standard
2.02222 0.0533513 standard
2.02946 0.406457 standard
2.03487 0.460336 standard
2.03887 1.0 standard
2.04288 0.458749 standard
2.04831 0.405305 standard
2.05566 0.0531356 standard
3.39416 0.0195512 standard
3.40773 0.424193 standard
3.41716 0.995521 standard
3.42654 0.424704 standard
3.4402 0.0201969 standard
6.63042 0.358755 standard
6.63524 0.358755 standard
7.11009 0.357878 standard
7.115 0.357878 standard
2.02318 0.0533722 standard
2.03005 0.406478 standard
2.0351 0.461718 standard
2.03887 1.0 standard
2.04265 0.459247 standard
2.04772 0.405267 standard
2.05459 0.0530675 standard
3.3956 0.0193372 standard
3.40832 0.423356 standard
3.41716 0.996276 standard
3.42595 0.424914 standard
3.43872 0.0200516 standard
6.63052 0.357849 standard
6.63514 0.357849 standard
7.11029 0.35878 standard
7.1148 0.35878 standard
2.02493 0.0534868 standard
2.03104 0.405052 standard
2.03554 0.459973 standard
2.03887 1.0 standard
2.04222 0.457235 standard
2.04674 0.40627 standard
2.05281 0.0530909 standard
3.39794 0.0202649 standard
3.4093 0.423511 standard
3.41716 0.997926 standard
3.42497 0.424447 standard
3.43634 0.0202204 standard
6.63082 0.358768 standard
6.63484 0.358768 standard
7.11058 0.358768 standard
7.11461 0.358768 standard
2.02573 0.0531309 standard
2.03145 0.405387 standard
2.03573 0.463708 standard
2.03887 1.0 standard
2.04206 0.456259 standard
2.04634 0.405763 standard
2.05215 0.0532241 standard
3.39896 0.0191635 standard
3.40969 0.424013 standard
3.41716 0.995658 standard
3.42458 0.423532 standard
3.43529 0.0203759 standard
6.63092 0.35869 standard
6.63475 0.358691 standard
7.11068 0.35869 standard
7.11451 0.35869 standard
2.02644 0.053451 standard
2.03182 0.405807 standard
2.03588 0.45857 standard
2.03887 1.0 standard
2.04194 0.460729 standard
2.04595 0.40482 standard
2.05145 0.0532919 standard
3.39986 0.0202006 standard
3.41009 0.424292 standard
3.41716 0.996183 standard
3.42418 0.423447 standard
3.43441 0.0198618 standard
6.63101 0.358406 standard
6.63465 0.358406 standard
7.11078 0.358406 standard
7.11441 0.358405 standard
2.02923 0.0536337 standard
2.03346 0.406944 standard
2.0366 0.457183 standard
2.03887 1.0 standard
2.04129 0.458914 standard
2.04434 0.405474 standard
2.04846 0.0531694 standard
3.40384 0.0196302 standard
3.41171 0.423179 standard
3.41716 0.993573 standard
3.42256 0.4241 standard
3.43038 0.0201698 standard
6.63141 0.357551 standard
6.63426 0.357551 standard
7.11117 0.359082 standard
7.11392 0.359082 standard
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