Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

N-Methylaniline

Simulation outputs:

InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.06248
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
Note 1 None

Sample description:

Compound Type Concentration
N-Methylaniline 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

9 10 11 12 13 14 15 16
9 2.738 -14.0 -14.0 0 0 0 0 0
10 0 2.738 -14.0 0 0 0 0 0
11 0 0 2.738 0 0 0 0 0
12 0 0 0 6.872 7.619 7.619 0 0
13 0 0 0 0 7.293 1.5 8.103 0
14 0 0 0 0 0 7.293 0 8.103
15 0 0 0 0 0 0 6.85 1.5
16 0 0 0 0 0 0 0 6.85

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.282515 standard
0.305459 standard
0.172716 standard
0.0905436 standard
0.150211 standard
0.274585 standard
0.141337 standard
1.0 standard
0.169871 standard
0.393395 standard
0.220842 standard
0.280563 standard
0.139375 standard
0.0474471 standard
1.0 standard
0.0837571 standard
0.206993 standard
0.372098 standard
0.168068 standard
0.230017 standard
0.065136 standard
0.190183 standard
0.067739 standard
1.0 standard
0.230603 standard
0.36208 standard
0.146866 standard
0.207934 standard
0.219739 standard
0.0831684 standard
1.0 standard
0.239885 standard
0.36182 standard
0.140013 standard
0.200959 standard
0.228989 standard
0.0892967 standard
1.0 standard
0.248374 standard
0.364419 standard
0.134417 standard
0.195433 standard
0.235767 standard
0.0944097 standard
1.0 standard
0.299649 standard
0.449959 standard
0.109538 standard
0.169695 standard
0.261203 standard
0.119106 standard
1.0 standard
0.276226 standard
0.125892 standard
0.323344 standard
0.218915 standard
0.100831 standard
0.161976 standard
0.270642 standard
0.128487 standard
1.0 standard
0.278104 standard
0.310905 standard
0.182311 standard
0.0954969 standard
0.155793 standard
0.27446 standard
0.135211 standard
1.0 standard
0.280143 standard
0.370443 standard
0.175287 standard
0.092816 standard
0.152437 standard
0.27409 standard
0.138978 standard
1.0 standard
0.282476 standard
0.305449 standard
0.17271 standard
0.0905516 standard
0.150204 standard
0.274553 standard
0.141331 standard
1.0 standard
0.284345 standard
0.291363 standard
0.106472 standard
0.171641 standard
0.0887724 standard
0.148025 standard
0.274582 standard
0.143074 standard
1.0 standard
0.28466 standard
0.28871 standard
0.09901 standard
0.171197 standard
0.0884064 standard
0.147117 standard
0.274692 standard
0.144289 standard
1.0 standard
0.284983 standard
0.288168 standard
0.0953127 standard
0.171272 standard
0.0880792 standard
0.146966 standard
0.276822 standard
0.144238 standard
1.0 standard
0.28417 standard
0.286789 standard
0.0916733 standard
0.170234 standard
0.087803 standard
0.14723 standard
0.273977 standard
0.144932 standard
1.0 standard
0.284627 standard
0.286286 standard
0.090832 standard
0.170739 standard
0.0873671 standard
0.146227 standard
0.276078 standard
0.145459 standard
1.0 standard
0.284764 standard
0.285713 standard
0.0900442 standard
0.170519 standard
0.0872941 standard
0.146605 standard
0.277544 standard
0.144944 standard
1.0 standard
0.285326 standard
0.285596 standard
0.0880392 standard
0.16977 standard
0.0869969 standard
0.145053 standard
0.272585 standard
0.145031 standard
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