Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Norepinephrine

Simulation outputs:

InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01756
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
Note 1 None

Sample description:

Compound Type Concentration
(-)-Norepinephrine Solute SaturatedmM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

13 14 15 18 16 17
13 6.943 8.113 0 0 0 0
14 0 6.865 2.08 0 0 0
15 0 0 6.96 0 0 0
18 0 0 0 3.253 -13.092 4.09
16 0 0 0 0 3.2 8.944
17 0 0 0 0 0 4.88

Spectra

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

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PPM Amplitude Peak Type
3.17465 0.246487 standard
3.19203 0.237166 standard
3.20083 0.590304 standard
3.21819 0.613477 standard
3.23863 0.60079 standard
3.24725 0.625198 standard
3.26481 0.25545 standard
3.27343 0.226713 standard
4.86717 0.425953 standard
4.87579 0.435974 standard
4.88452 0.43573 standard
4.89324 0.42565 standard
6.85453 0.3634 standard
6.85848 0.389478 standard
6.87069 0.53949 standard
6.87474 0.576879 standard
6.93619 1.0 standard
6.95244 0.728961 standard
6.95845 0.993574 standard
6.96245 0.90416 standard
2.80007 0.00891713 standard
3.12956 0.339863 standard
3.15203 0.346747 standard
3.30293 0.627884 standard
3.47965 0.018681 standard
4.55195 0.009968 standard
4.72687 0.17864 standard
4.87368 0.177996 standard
4.9043 0.172699 standard
5.05147 0.123483 standard
6.70226 0.0243871 standard
6.91467 1.0 standard
7.10734 0.0314881 standard
2.94052 0.0166963 standard
3.1596 0.427712 standard
3.18055 0.436505 standard
3.27848 0.812383 standard
3.39886 0.0268511 standard
4.65625 0.0101592 standard
4.77575 0.22117 standard
4.87224 0.227971 standard
4.89592 0.222949 standard
4.99259 0.17367 standard
6.7464 0.0416922 standard
6.76673 0.0457644 standard
6.90929 1.0 standard
6.94687 0.634414 standard
7.05155 0.066484 standard
3.00967 0.0273122 standard
3.17373 0.499359 standard
3.1953 0.511494 standard
3.26584 1.00001 standard
3.35881 0.0390992 standard
4.70792 0.0115051 standard
4.80104 0.267288 standard
4.87175 0.274958 standard
4.89299 0.269683 standard
4.96374 0.223221 standard
5.05488 0.00544712 standard
6.77941 0.0681743 standard
6.79721 0.0757202 standard
6.88268 0.507114 standard
6.90101 0.806477 standard
6.91813 0.965849 standard
6.95133 0.694874 standard
7.02008 0.122079 standard
3.03258 0.0312396 standard
3.17819 0.492246 standard
3.20025 0.505274 standard
3.26152 1.0 standard
3.34554 0.0427401 standard
4.72498 0.0111074 standard
4.80957 0.268688 standard
4.87161 0.275074 standard
4.89215 0.269894 standard
4.95422 0.228694 standard
5.03831 0.00660912 standard
6.79029 0.077517 standard
6.80678 0.0863577 standard
6.88149 0.482461 standard
6.89826 0.712913 standard
6.91948 0.920144 standard
6.95227 0.683852 standard
6.96706 0.526962 standard
7.0099 0.145444 standard
3.05072 0.0360404 standard
3.12828 0.0235861 standard
3.18174 0.494181 standard
3.20423 0.508574 standard
3.2581 1.00002 standard
3.33499 0.0473339 standard
3.38973 0.0111582 standard
4.7385 0.010819 standard
4.81651 0.27389 standard
4.87162 0.279863 standard
4.89145 0.274192 standard
4.94668 0.237468 standard
5.02314 0.00528013 standard
6.79885 0.0878828 standard
6.81437 0.0981894 standard
6.88082 0.474668 standard
6.89624 0.666979 standard
6.92056 0.906117 standard
6.95289 0.688141 standard
6.96734 0.534952 standard
7.00191 0.171994 standard
3.13052 0.0987556 standard
3.17114 0.0724458 standard
3.19599 0.578911 standard
3.22365 0.64158 standard
3.23647 0.734248 standard
3.24823 0.701131 standard
3.28898 0.110774 standard
3.31366 0.0582729 standard
4.84794 0.354218 standard
4.87266 0.358757 standard
4.88835 0.355653 standard
4.91307 0.337505 standard
6.83535 0.203292 standard
6.8444 0.21817 standard
6.87628 0.502616 standard
6.88527 0.620283 standard
6.92825 1.0 standard
6.95596 0.866839 standard
6.96522 0.858112 standard
3.15571 0.129468 standard
3.18383 0.109024 standard
3.19935 0.48172 standard
3.22784 0.667844 standard
3.23079 0.65009 standard
3.24664 0.527685 standard
3.27492 0.135584 standard
3.29028 0.0990744 standard
4.85855 0.309127 standard
4.87392 0.31785 standard
4.8866 0.317822 standard
4.90197 0.309128 standard
6.84635 0.221619 standard
6.85299 0.241701 standard
6.87334 0.418476 standard
6.87985 0.483352 standard
6.93223 0.805979 standard
6.95791 1.0 standard
6.96364 0.72607 standard
3.16771 0.191579 standard
3.18926 0.176281 standard
3.20044 0.547034 standard
3.22197 0.58417 standard
3.23575 0.564548 standard
3.24675 0.587438 standard
3.26848 0.199108 standard
3.27948 0.165711 standard
4.8639 0.375221 standard
4.875 0.384625 standard
4.88541 0.384609 standard
4.89651 0.375221 standard
6.85158 0.300898 standard
6.85648 0.325116 standard
6.87181 0.491868 standard
6.87671 0.536641 standard
6.93466 0.917356 standard
6.95555 0.819581 standard
6.95785 1.00018 standard
6.96292 0.809644 standard
3.17465 0.246539 standard
3.19203 0.237219 standard
3.20083 0.590292 standard
3.21819 0.613454 standard
3.23863 0.600769 standard
3.24725 0.625168 standard
3.26481 0.255499 standard
3.27343 0.226773 standard
4.86717 0.425968 standard
4.87579 0.435983 standard
4.88452 0.43574 standard
4.89324 0.425665 standard
6.85453 0.363422 standard
6.85848 0.389497 standard
6.87069 0.539461 standard
6.87474 0.576841 standard
6.93619 1.0 standard
6.95244 0.729006 standard
6.95845 0.993546 standard
6.96245 0.904153 standard
3.17911 0.276937 standard
3.19371 0.273331 standard
3.20093 0.585043 standard
3.21551 0.599509 standard
3.24071 0.593257 standard
3.24774 0.613578 standard
3.26253 0.286732 standard
3.26956 0.263742 standard
4.86936 0.43919 standard
4.87639 0.448913 standard
4.88393 0.448599 standard
4.89106 0.438795 standard
6.85651 0.390874 standard
6.85977 0.415241 standard
6.86999 0.544165 standard
6.87336 0.574409 standard
6.93728 1.0 standard
6.95083 0.738646 standard
6.95875 0.991725 standard
6.96212 0.927637 standard
3.18229 0.301317 standard
3.1949 0.302398 standard
3.20093 0.580052 standard
3.21353 0.588489 standard
3.2422 0.586249 standard
3.24824 0.603065 standard
3.26095 0.311595 standard
3.26698 0.292752 standard
4.87084 0.4487 standard
4.87688 0.458513 standard
4.88343 0.458509 standard
4.88948 0.4487 standard
6.85778 0.409236 standard
6.86068 0.432409 standard
6.86938 0.547053 standard
6.87228 0.572593 standard
6.93808 1.0 standard
6.94968 0.763308 standard
6.95894 1.0007 standard
6.96184 0.948602 standard
3.18348 0.310344 standard
3.19529 0.312895 standard
3.20093 0.574957 standard
3.21274 0.581203 standard
3.2429 0.581177 standard
3.24844 0.596443 standard
3.26035 0.321104 standard
3.26589 0.304048 standard
4.87144 0.450645 standard
4.87708 0.46044 standard
4.88323 0.46085 standard
4.88878 0.451165 standard
6.85837 0.416036 standard
6.86107 0.438387 standard
6.86918 0.5461 standard
6.87188 0.569387 standard
6.93847 0.995625 standard
6.94929 0.771089 standard
6.95904 1.0011 standard
6.96174 0.953142 standard
3.18457 0.318046 standard
3.19559 0.321418 standard
3.20093 0.56868 standard
3.21194 0.573351 standard
3.24339 0.574158 standard
3.24864 0.588234 standard
3.25975 0.328798 standard
3.265 0.313104 standard
4.87203 0.451655 standard
4.87728 0.461449 standard
4.88304 0.461447 standard
4.88829 0.451655 standard
6.85887 0.422549 standard
6.86137 0.443726 standard
6.86898 0.544365 standard
6.87149 0.565934 standard
6.93877 0.988629 standard
6.94889 0.777538 standard
6.95914 1.00118 standard
6.96164 0.956914 standard
3.18635 0.331222 standard
3.19618 0.336755 standard
3.20093 0.55933 standard
3.21075 0.560858 standard
3.24438 0.564059 standard
3.24903 0.575812 standard
3.25896 0.342697 standard
3.26351 0.329603 standard
4.87292 0.453553 standard
4.87758 0.463253 standard
4.88274 0.463251 standard
4.88739 0.453553 standard
6.85955 0.428349 standard
6.86187 0.448704 standard
6.86858 0.537715 standard
6.8709 0.55585 standard
6.93927 0.979791 standard
6.94819 0.789028 standard
6.95933 1.00126 standard
6.96155 0.962547 standard
3.18705 0.337528 standard
3.19638 0.344223 standard
3.20083 0.556415 standard
3.21016 0.556545 standard
3.24478 0.561018 standard
3.24913 0.571885 standard
3.25856 0.348943 standard
3.26292 0.336781 standard
4.87332 0.455447 standard
4.87768 0.464869 standard
4.88264 0.464867 standard
4.887 0.455447 standard
6.85995 0.435757 standard
6.86207 0.455195 standard
6.86848 0.540809 standard
6.8706 0.557628 standard
6.93947 0.97774 standard
6.94799 0.795528 standard
6.95933 1.00121 standard
6.96145 0.964492 standard
3.18774 0.343117 standard
3.19658 0.350334 standard
3.20083 0.55312 standard
3.20966 0.55231 standard
3.24518 0.557326 standard
3.24933 0.567454 standard
3.25827 0.354563 standard
3.26242 0.343209 standard
4.87362 0.45642 standard
4.87778 0.465726 standard
4.88254 0.466322 standard
4.8866 0.457161 standard
6.86025 0.43937 standard
6.86227 0.45841 standard
6.86828 0.539938 standard
6.8703 0.555493 standard
6.93966 0.975473 standard
6.9477 0.801083 standard
6.95943 1.0012 standard
6.96145 0.966371 standard
3.18883 0.354616 standard
3.19697 0.363975 standard
3.20073 0.550587 standard
3.20887 0.547426 standard
3.24577 0.553946 standard
3.24953 0.562851 standard
3.25767 0.366495 standard
3.26143 0.356495 standard
4.87421 0.460879 standard
4.87798 0.470534 standard
4.88224 0.470533 standard
4.88601 0.460879 standard
6.86074 0.455781 standard
6.86257 0.459644 standard
6.86808 0.541881 standard
6.86991 0.555628 standard
6.93996 0.975566 standard
6.9473 0.814877 standard
6.95953 1.0013 standard
6.96136 0.984071 standard
3.19062 0.371142 standard
3.19747 0.382288 standard
3.20063 0.542608 standard
3.20748 0.536777 standard
3.24686 0.545113 standard
3.25003 0.552269 standard
3.25688 0.383517 standard
3.26005 0.375439 standard
4.8751 0.465032 standard
4.87827 0.474437 standard
4.88194 0.474436 standard
4.88511 0.465032 standard
6.86143 0.461877 standard
6.86307 0.466322 standard
6.86768 0.548925 standard
6.86922 0.545505 standard
6.94046 0.971091 standard
6.94671 0.832385 standard
6.95962 1.00141 standard
6.96116 1.00094 standard
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