Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

1-Methyl-6,7-diethoxy-3,4-dihydroisoquinoline

Simulation outputs:

InChI=1S/C14H19NO2/c1-4-16-13-8-11-6-7-15-10(3)12(11)9-14(13)17-5-2/h8-9H,4-7H2,1-3H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02708
Temperature 298 K
pH 7.4
InChI InChI=1S/C14H19NO2/c1-4-16-13-8-11-6-7-15-10(3)12(11)9-14(13)17-5-2/h8-9H,4-7H2,1-3H3
Note 1 21,22,23,29,30?18,19,20,27,28
Note 2 35?36
Note 3 31,32?33,34

Sample description:

Compound Type Concentration
1-Methyl-6,7-diethoxy-3,4-dihydroisoquinoline 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

18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
18 1.439 -14.0 -14.0 0 0 0 0 0 0 7.069 7.069 0 0 0 0 0 0 0 0
19 0 1.439 -14.0 0 0 0 0 0 0 7.069 7.069 0 0 0 0 0 0 0 0
20 0 0 1.439 0 0 0 0 0 0 7.069 7.069 0 0 0 0 0 0 0 0
21 0 0 0 1.413 -14.0 -14.0 0 0 0 0 0 7.069 7.069 0 0 0 0 0 0
22 0 0 0 0 1.413 -14.0 0 0 0 0 0 7.069 7.069 0 0 0 0 0 0
23 0 0 0 0 0 1.413 0 0 0 0 0 7.069 7.069 0 0 0 0 0 0
24 0 0 0 0 0 0 2.707 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0
25 0 0 0 0 0 0 0 2.707 -14.0 0 0 0 0 0 0 0 0 0 0
26 0 0 0 0 0 0 0 0 2.707 0 0 0 0 0 0 0 0 0 0
27 0 0 0 0 0 0 0 0 0 4.202 -14.0 0 0 0 0 0 0 0 0
28 0 0 0 0 0 0 0 0 0 0 4.202 0 0 0 0 0 0 0 0
29 0 0 0 0 0 0 0 0 0 0 0 4.282 -14.0 0 0 0 0 0 0
30 0 0 0 0 0 0 0 0 0 0 0 0 4.282 0 0 0 0 0 0
31 0 0 0 0 0 0 0 0 0 0 0 0 0 3.073 -14.0 8.495 8.495 0 0
32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.073 8.495 8.495 0 0
33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.799 -14.0 0 0
34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.799 0 0
35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.42 0.5
36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.09

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
0.262779 standard
0.515205 standard
0.332398 standard
0.332228 standard
0.514874 standard
0.263157 standard
1.0 standard
0.169221 standard
0.335413 standard
0.171758 standard
0.172608 standard
0.334508 standard
0.169166 standard
0.0898865 standard
0.256907 standard
0.256817 standard
0.0901724 standard
0.0901154 standard
0.256699 standard
0.25669 standard
0.0899344 standard
0.315178 standard
0.315034 standard
0.360349 standard
0.786485 standard
0.453021 standard
1.0 standard
0.0873701 standard
0.094006 standard
0.221614 standard
0.192807 standard
0.204947 standard
0.205268 standard
0.193215 standard
0.224498 standard
0.111379 standard
0.139439 standard
0.168304 standard
0.28655 standard
0.287775 standard
0.260165 standard
0.251443 standard
0.0931741 standard
0.0793771 standard
0.312683 standard
0.312631 standard
0.32007 standard
0.325604 standard
0.662737 standard
0.662388 standard
0.367943 standard
0.361693 standard
1.0 standard
0.0792611 standard
0.0840511 standard
0.230125 standard
0.183831 standard
0.183976 standard
0.230137 standard
0.086088 standard
0.0839285 standard
0.109673 standard
0.280403 standard
0.304483 standard
0.295764 standard
0.265197 standard
0.0841572 standard
0.313515 standard
0.313438 standard
0.299504 standard
0.311928 standard
0.609447 standard
0.609447 standard
0.334543 standard
0.321294 standard
1.0 standard
0.092862 standard
0.0955672 standard
0.249058 standard
0.181459 standard
0.182069 standard
0.248568 standard
0.0954931 standard
0.0927782 standard
0.0985803 standard
0.326036 standard
0.459623 standard
0.313933 standard
0.0875241 standard
0.313579 standard
0.313474 standard
0.294603 standard
0.309876 standard
0.59415 standard
0.59394 standard
0.325436 standard
0.30922 standard
1.0 standard
0.102042 standard
0.259166 standard
0.18214 standard
0.182791 standard
0.25844 standard
0.101902 standard
0.0970355 standard
0.341658 standard
0.499295 standard
0.33407 standard
0.0887861 standard
0.313613 standard
0.313649 standard
0.290545 standard
0.308799 standard
0.583262 standard
0.583099 standard
0.320144 standard
0.300977 standard
1.0 standard
0.109058 standard
0.269278 standard
0.182898 standard
0.182264 standard
0.268697 standard
0.108512 standard
0.095113 standard
0.30517 standard
0.417017 standard
0.302752 standard
0.0897011 standard
0.313704 standard
0.313725 standard
0.272438 standard
0.588978 standard
0.589165 standard
0.272834 standard
1.0 standard
0.144368 standard
0.316583 standard
0.183024 standard
0.18304 standard
0.316444 standard
0.143625 standard
0.0906635 standard
0.257603 standard
0.278654 standard
0.277009 standard
0.258854 standard
0.090503 standard
0.312416 standard
0.314001 standard
0.267403 standard
0.668307 standard
0.673307 standard
0.267254 standard
1.0 standard
0.155854 standard
0.327941 standard
0.180682 standard
0.179914 standard
0.327487 standard
0.155094 standard
0.0903142 standard
0.256935 standard
0.2587 standard
0.102106 standard
0.102152 standard
0.258279 standard
0.257148 standard
0.0902252 standard
0.315098 standard
0.315357 standard
0.265015 standard
0.53319 standard
0.318225 standard
0.318998 standard
0.533473 standard
0.265131 standard
1.0 standard
0.162172 standard
0.332643 standard
0.177185 standard
0.176335 standard
0.331816 standard
0.161329 standard
0.0901529 standard
0.256744 standard
0.257252 standard
0.0915682 standard
0.0915712 standard
0.256998 standard
0.257231 standard
0.0900966 standard
0.315365 standard
0.315177 standard
0.263679 standard
0.518977 standard
0.44171 standard
0.518958 standard
0.263905 standard
1.0 standard
0.166757 standard
0.334968 standard
0.173763 standard
0.173796 standard
0.333357 standard
0.166728 standard
0.0899714 standard
0.257118 standard
0.256949 standard
0.0905676 standard
0.0906264 standard
0.256954 standard
0.25696 standard
0.089973 standard
0.313696 standard
0.313796 standard
0.263027 standard
0.515035 standard
0.33256 standard
0.332577 standard
0.51518 standard
0.263086 standard
1.0 standard
0.169248 standard
0.335839 standard
0.171887 standard
0.172634 standard
0.334818 standard
0.169192 standard
0.0898905 standard
0.256924 standard
0.256986 standard
0.0901973 standard
0.0902032 standard
0.256763 standard
0.256833 standard
0.0898884 standard
0.31519 standard
0.315108 standard
0.262763 standard
0.513269 standard
0.277587 standard
0.277544 standard
0.513383 standard
0.262447 standard
1.0 standard
0.170422 standard
0.336123 standard
0.171711 standard
0.17178 standard
0.335937 standard
0.170343 standard
0.0898357 standard
0.256752 standard
0.256888 standard
0.0901392 standard
0.090111 standard
0.257109 standard
0.256682 standard
0.0898044 standard
0.309374 standard
0.309378 standard
0.262507 standard
0.51226 standard
0.272007 standard
0.27196 standard
0.512501 standard
0.262584 standard
1.0 standard
0.1703 standard
0.336082 standard
0.17216 standard
0.171553 standard
0.335341 standard
0.170957 standard
0.0896822 standard
0.256531 standard
0.25649 standard
0.089928 standard
0.089951 standard
0.256398 standard
0.256497 standard
0.0897312 standard
0.317097 standard
0.316878 standard
0.262322 standard
0.512287 standard
0.269019 standard
0.26903 standard
0.512531 standard
0.262471 standard
1.0 standard
0.171007 standard
0.337238 standard
0.172192 standard
0.171408 standard
0.335492 standard
0.170229 standard
0.0897274 standard
0.256475 standard
0.257117 standard
0.0898662 standard
0.0899942 standard
0.256622 standard
0.256458 standard
0.0897285 standard
0.315288 standard
0.315176 standard
0.26211 standard
0.511316 standard
0.265911 standard
0.265837 standard
0.511753 standard
0.261844 standard
1.0 standard
0.171552 standard
0.337039 standard
0.171527 standard
0.171469 standard
0.334762 standard
0.171496 standard
0.089743 standard
0.25632 standard
0.256828 standard
0.0899653 standard
0.0899484 standard
0.256908 standard
0.25665 standard
0.0896455 standard
0.310695 standard
0.310758 standard
0.261954 standard
0.511496 standard
0.265015 standard
0.264973 standard
0.511203 standard
0.261957 standard
1.0 standard
0.171491 standard
0.336735 standard
0.171489 standard
0.171454 standard
0.33518 standard
0.171406 standard
0.0896547 standard
0.256101 standard
0.256363 standard
0.0898501 standard
0.0899293 standard
0.256829 standard
0.25673 standard
0.0898173 standard
0.308539 standard
0.30827 standard
0.262073 standard
0.51129 standard
0.264443 standard
0.264259 standard
0.511375 standard
0.261753 standard
1.0 standard
0.17149 standard
0.336709 standard
0.171382 standard
0.171491 standard
0.336897 standard
0.171345 standard
0.0897473 standard
0.25593 standard
0.256805 standard
0.0898684 standard
0.0898754 standard
0.256508 standard
0.256661 standard
0.0896442 standard
0.305888 standard
0.313666 standard
0.261629 standard
0.510558 standard
0.262533 standard
0.262403 standard
0.510361 standard
0.261655 standard
1.0 standard
0.17185 standard
0.337553 standard
0.171822 standard
0.171901 standard
0.336295 standard
0.171141 standard
0.0897503 standard
0.256887 standard
0.25592 standard
0.0898665 standard
0.0897183 standard
0.25676 standard
0.256802 standard
0.0897143 standard
0.31226 standard
0.312356 standard
View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks