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)

7-Methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

Simulation outputs:

InChI=1S/C9H12N2/c1-7-4-5-8-3-2-6-10-9(8)11-7/h4-5H,2-3,6H2,1H3,(H,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03560
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H12N2/c1-7-4-5-8-3-2-6-10-9(8)11-7/h4-5H,2-3,6H2,1H3,(H,10,11)
Note 1 21,22?17,18

Sample description:

Compound Type Concentration
7-Methyl-1,2,3,4-tetrahydro-1,8-naphthyridine 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

12 13 14 15 16 17 18 19 20 21 22
12 2.356 -14.0 -14.0 0 0 0 0 0 0 0 0
13 0 2.356 -14.0 0 0 0 0 0 0 0 0
14 0 0 2.356 0 0 0 0 0 0 0 0
15 0 0 0 1.895 -14.0 6.618 6.618 0 0 5.784 5.784
16 0 0 0 0 1.895 6.618 6.618 0 0 5.784 5.784
17 0 0 0 0 0 2.749 -14.0 0 0 0 0
18 0 0 0 0 0 0 2.749 0 0 0 0
19 0 0 0 0 0 0 0 7.469 8.205 0 0
20 0 0 0 0 0 0 0 0 6.534 0 0
21 0 0 0 0 0 0 0 0 0 3.423 -14.0
22 0 0 0 0 0 0 0 0 0 0 3.423

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
0.0479154 standard
0.150342 standard
0.224258 standard
0.150401 standard
0.0479224 standard
1.0 standard
0.174652 standard
0.339455 standard
0.17421 standard
0.177225 standard
0.342092 standard
0.177215 standard
0.169077 standard
0.167976 standard
0.169036 standard
0.167936 standard
0.0209131 standard
0.0239881 standard
0.0959321 standard
0.182828 standard
0.174488 standard
0.0746291 standard
0.08105 standard
1.0 standard
0.214414 standard
0.255026 standard
0.0927981 standard
0.197897 standard
0.31683 standard
0.137649 standard
0.132774 standard
0.202517 standard
0.202469 standard
0.131845 standard
0.0285981 standard
0.113618 standard
0.19611 standard
0.167956 standard
0.0583671 standard
1.0 standard
0.199453 standard
0.286423 standard
0.1157 standard
0.19299 standard
0.331893 standard
0.152098 standard
0.145059 standard
0.192489 standard
0.192488 standard
0.145042 standard
0.0327751 standard
0.124267 standard
0.205451 standard
0.165006 standard
0.055725 standard
1.0 standard
0.195759 standard
0.306246 standard
0.131908 standard
0.19078 standard
0.33613 standard
0.159444 standard
0.150943 standard
0.186829 standard
0.18682 standard
0.150966 standard
0.0344381 standard
0.127639 standard
0.208793 standard
0.164053 standard
0.054964 standard
1.0 standard
0.194576 standard
0.312755 standard
0.137619 standard
0.189852 standard
0.337495 standard
0.162023 standard
0.153247 standard
0.185119 standard
0.185125 standard
0.153232 standard
0.035735 standard
0.130317 standard
0.211486 standard
0.162919 standard
0.0544252 standard
1.0 standard
0.192926 standard
0.317504 standard
0.141693 standard
0.188633 standard
0.338169 standard
0.163502 standard
0.154644 standard
0.182741 standard
0.183333 standard
0.154148 standard
0.0431192 standard
0.144226 standard
0.221306 standard
0.155292 standard
0.0513087 standard
1.0 standard
0.185712 standard
0.334624 standard
0.159951 standard
0.178615 standard
0.341791 standard
0.175419 standard
0.162472 standard
0.175419 standard
0.175431 standard
0.162471 standard
0.0455065 standard
0.14855 standard
0.22363 standard
0.152646 standard
0.0498909 standard
1.0 standard
0.180499 standard
0.33771 standard
0.167473 standard
0.177371 standard
0.342395 standard
0.177191 standard
0.165824 standard
0.172152 standard
0.172268 standard
0.165721 standard
0.0470795 standard
0.150301 standard
0.223375 standard
0.150468 standard
0.0495215 standard
1.0 standard
0.17655 standard
0.33911 standard
0.172734 standard
0.177196 standard
0.342541 standard
0.177345 standard
0.167925 standard
0.17002 standard
0.170204 standard
0.168325 standard
0.0473241 standard
0.150009 standard
0.224509 standard
0.150127 standard
0.0485384 standard
1.0 standard
0.175974 standard
0.339955 standard
0.172853 standard
0.177391 standard
0.342679 standard
0.177392 standard
0.169072 standard
0.169033 standard
0.169041 standard
0.169111 standard
0.0479814 standard
0.15055 standard
0.224522 standard
0.150609 standard
0.0479884 standard
1.0 standard
0.174893 standard
0.339899 standard
0.174451 standard
0.177474 standard
0.342663 standard
0.177464 standard
0.169108 standard
0.16912 standard
0.169087 standard
0.169069 standard
0.0480487 standard
0.150423 standard
0.224182 standard
0.150329 standard
0.0480249 standard
1.0 standard
0.174649 standard
0.339868 standard
0.174648 standard
0.177293 standard
0.342078 standard
0.177176 standard
0.16789 standard
0.168998 standard
0.169094 standard
0.16787 standard
0.0481008 standard
0.149536 standard
0.225225 standard
0.149537 standard
0.0481018 standard
1.0 standard
0.174822 standard
0.340173 standard
0.174821 standard
0.177422 standard
0.343 standard
0.177534 standard
0.169072 standard
0.169075 standard
0.169118 standard
0.169117 standard
0.0480285 standard
0.149609 standard
0.224716 standard
0.150586 standard
0.0480483 standard
1.0 standard
0.175005 standard
0.340171 standard
0.174827 standard
0.177389 standard
0.342947 standard
0.177524 standard
0.168961 standard
0.169122 standard
0.168911 standard
0.169074 standard
0.0480352 standard
0.150934 standard
0.224901 standard
0.149835 standard
0.0479798 standard
1.0 standard
0.174638 standard
0.339879 standard
0.174638 standard
0.177224 standard
0.342762 standard
0.177414 standard
0.169074 standard
0.168545 standard
0.169091 standard
0.168601 standard
0.0480191 standard
0.151073 standard
0.224745 standard
0.149867 standard
0.0480864 standard
1.0 standard
0.174968 standard
0.339624 standard
0.174696 standard
0.177685 standard
0.342979 standard
0.177154 standard
0.168931 standard
0.169009 standard
0.169033 standard
0.168589 standard
0.0480755 standard
0.150181 standard
0.224158 standard
0.150185 standard
0.0479965 standard
1.0 standard
0.174576 standard
0.339926 standard
0.175101 standard
0.177689 standard
0.342994 standard
0.177109 standard
0.169086 standard
0.16909 standard
0.169149 standard
0.169148 standard
0.0480049 standard
0.148525 standard
0.223658 standard
0.148546 standard
0.0479367 standard
1.0 standard
0.174894 standard
0.340277 standard
0.174039 standard
0.177259 standard
0.342426 standard
0.177259 standard
0.169059 standard
0.167753 standard
0.169035 standard
0.167994 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