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

BMRB entry

ALATIS cross link

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)

Cis-1-2-dihydronaphthalene-1-2-diol

Simulation outputs:

InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01512
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1
Note 1 13?14
Note 2 15?16
Note 3 Strong coupling in aromatics (13,14)
Note 4 Used modified parameters for AB

Sample description:

Compound Type Concentration
cis-1,2-dihydronaphthalene-1,2-diol Solute 100mM
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 20 19 18 17 16
13 7.339 7.346 1.063 0 0 0 0 8.182
14 0 7.361 7.699 0 0 0 0 0.547
15 0 0 7.232 0 0 0 0 0
20 0 0 0 4.717 4.692 0 0 0
19 0 0 0 0 4.462 3.436 0.997 0
18 0 0 0 0 0 6.025 9.742 0
17 0 0 0 0 0 0 6.616 0
16 0 0 0 0 0 0 0 7.461

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
0.379058 standard
0.647346 standard
0.404337 standard
0.950184 standard
0.890827 standard
0.463664 standard
0.470086 standard
0.498623 standard
0.492594 standard
0.685604 standard
0.686062 standard
0.661066 standard
0.0249484 standard
0.486707 standard
0.445635 standard
0.52886 standard
0.620272 standard
0.0359025 standard
0.169555 standard
0.474228 standard
0.485256 standard
1.0 standard
0.905958 standard
0.588857 standard
0.185228 standard
0.0138308 standard
0.0381127 standard
0.68415 standard
0.53281 standard
0.0243802 standard
8.125e-06 standard
0.0906301 standard
0.211482 standard
0.215473 standard
0.463551 standard
0.200884 standard
0.115959 standard
0.103286 standard
0.241109 standard
0.229776 standard
0.325172 standard
0.152879 standard
0.0212971 standard
1.0 standard
0.0172681 standard
6.125e-06 standard
0.169715 standard
0.356822 standard
0.301156 standard
0.683416 standard
0.388559 standard
0.214256 standard
0.203517 standard
0.357319 standard
0.344731 standard
0.49063 standard
0.291556 standard
0.0584861 standard
0.0750461 standard
0.275339 standard
0.684299 standard
1.0 standard
0.80224 standard
0.252645 standard
0.0678882 standard
0.0457731 standard
4.125e-06 standard
0.225416 standard
0.448849 standard
0.34515 standard
0.797105 standard
0.521232 standard
0.281508 standard
0.274499 standard
0.417249 standard
0.405011 standard
0.578282 standard
0.38908 standard
0.125885 standard
0.123463 standard
0.305635 standard
0.307969 standard
0.755965 standard
0.639975 standard
1.0 standard
0.682929 standard
0.822954 standard
0.31865 standard
0.104026 standard
0.107528 standard
3.125e-06 standard
0.247363 standard
0.481296 standard
0.35963 standard
0.836047 standard
0.573188 standard
0.307362 standard
0.302208 standard
0.436566 standard
0.42677 standard
0.607216 standard
0.428892 standard
0.158552 standard
0.146969 standard
0.309365 standard
0.695075 standard
0.555961 standard
0.614004 standard
1.0 standard
0.758926 standard
0.782066 standard
0.347771 standard
0.124423 standard
0.13686 standard
3.125e-06 standard
0.262151 standard
0.501798 standard
0.365731 standard
0.853174 standard
0.60736 standard
0.323007 standard
0.321645 standard
0.444266 standard
0.437676 standard
0.621315 standard
0.451424 standard
0.184364 standard
0.165136 standard
0.318143 standard
0.301458 standard
0.684936 standard
0.571145 standard
0.613055 standard
1.0 standard
0.747303 standard
0.749805 standard
0.25747 standard
0.141902 standard
0.164169 standard
1.125e-06 standard
0.297459 standard
0.528051 standard
0.347756 standard
0.817976 standard
0.692382 standard
0.362026 standard
0.367183 standard
0.427289 standard
0.422982 standard
0.600133 standard
0.515944 standard
0.29129 standard
0.232188 standard
0.266152 standard
0.283645 standard
0.329822 standard
0.555118 standard
0.104467 standard
0.11384 standard
0.414819 standard
0.663971 standard
1.0 standard
0.732715 standard
0.141371 standard
0.120507 standard
0.572946 standard
0.258031 standard
0.217409 standard
0.229008 standard
0.293025 standard
0.0420374 standard
0.307369 standard
0.535376 standard
0.342132 standard
0.809727 standard
0.723722 standard
0.377592 standard
0.382811 standard
0.423584 standard
0.418913 standard
0.591947 standard
0.540593 standard
0.0388893 standard
0.348059 standard
0.277941 standard
0.256241 standard
0.296687 standard
0.359009 standard
0.526301 standard
0.0687561 standard
0.0242975 standard
0.115841 standard
0.391784 standard
0.44659 standard
0.515181 standard
1.00001 standard
0.540767 standard
0.520657 standard
0.470251 standard
0.12196 standard
0.0312982 standard
0.0749759 standard
0.553337 standard
0.24025 standard
0.353862 standard
0.0373272 standard
0.337684 standard
0.578075 standard
0.364375 standard
0.857914 standard
0.789894 standard
0.411373 standard
0.417234 standard
0.450394 standard
0.445044 standard
0.634213 standard
0.586905 standard
0.0320602 standard
0.409812 standard
0.348907 standard
0.423486 standard
0.553279 standard
0.049927 standard
0.0153443 standard
0.137481 standard
0.410793 standard
0.436852 standard
0.570813 standard
1.00005 standard
0.531094 standard
0.521095 standard
0.14676 standard
0.0192422 standard
0.053367 standard
0.594169 standard
0.431178 standard
0.03107 standard
0.378344 standard
0.646151 standard
0.403569 standard
0.948547 standard
0.889306 standard
0.462862 standard
0.46927 standard
0.497749 standard
0.491734 standard
0.684322 standard
0.684783 standard
0.659845 standard
0.0248893 standard
0.485849 standard
0.444813 standard
0.527859 standard
0.619141 standard
0.0358146 standard
0.169274 standard
0.47341 standard
0.484434 standard
1.0 standard
0.913275 standard
0.587558 standard
0.1849 standard
0.0137968 standard
0.0380187 standard
0.682891 standard
0.531861 standard
0.0243222 standard
0.398119 standard
0.672431 standard
0.427654 standard
0.991945 standard
0.939109 standard
0.488457 standard
0.495339 standard
0.521621 standard
0.515188 standard
0.726783 standard
0.710318 standard
0.0179601 standard
0.539584 standard
0.521871 standard
0.60134 standard
0.655795 standard
0.0244541 standard
0.16939 standard
0.193447 standard
0.521532 standard
0.516889 standard
1.00007 standard
0.65054 standard
0.216802 standard
0.0256645 standard
0.745008 standard
0.600523 standard
0.017745 standard
0.407847 standard
0.685394 standard
0.418286 standard
1.00003 standard
0.953741 standard
0.496388 standard
0.503223 standard
0.524417 standard
0.517783 standard
0.746506 standard
0.713957 standard
0.565593 standard
0.558899 standard
0.644998 standard
0.671129 standard
0.0164666 standard
0.188992 standard
0.208855 standard
0.543243 standard
0.540402 standard
0.589959 standard
0.723751 standard
0.682595 standard
0.239293 standard
0.0172443 standard
0.780575 standard
0.657476 standard
0.411235 standard
0.68442 standard
0.428915 standard
1.00003 standard
0.956533 standard
0.496568 standard
0.503722 standard
0.525696 standard
0.518961 standard
0.74865 standard
0.718003 standard
0.581812 standard
0.580341 standard
0.655602 standard
0.668664 standard
0.194315 standard
0.213413 standard
0.561487 standard
0.553291 standard
0.562191 standard
0.560145 standard
0.619116 standard
0.627308 standard
0.700632 standard
0.25064 standard
0.0143065 standard
0.79186 standard
0.676991 standard
0.402887 standard
0.684338 standard
0.431217 standard
1.00003 standard
0.959059 standard
0.500248 standard
0.507054 standard
0.524465 standard
0.517899 standard
0.724317 standard
0.726618 standard
0.59434 standard
0.600531 standard
0.658723 standard
0.672371 standard
0.205683 standard
0.221879 standard
0.564858 standard
0.560089 standard
0.539984 standard
0.514502 standard
0.629618 standard
0.712438 standard
0.25985 standard
0.0120079 standard
0.808922 standard
0.698181 standard
0.416959 standard
0.6884 standard
0.428158 standard
1.00003 standard
0.972011 standard
0.511655 standard
0.518723 standard
0.518723 standard
0.511654 standard
0.703598 standard
0.704216 standard
0.734307 standard
0.605069 standard
0.608944 standard
0.685967 standard
0.689992 standard
0.238958 standard
0.583479 standard
0.582502 standard
0.515426 standard
0.485588 standard
0.606057 standard
0.751141 standard
0.281826 standard
0.85442 standard
0.746945 standard
0.432686 standard
0.704032 standard
0.432687 standard
1.00004 standard
1.00004 standard
0.518002 standard
0.525043 standard
0.526499 standard
0.519612 standard
0.757749 standard
0.72451 standard
0.724159 standard
0.62703 standard
0.633323 standard
0.684827 standard
0.692526 standard
0.229164 standard
0.241722 standard
0.608296 standard
0.520833 standard
0.494477 standard
0.613186 standard
0.770933 standard
0.28679 standard
0.884981 standard
0.774586 standard
0.424962 standard
0.711897 standard
0.424963 standard
1.00004 standard
1.00004 standard
0.520261 standard
0.527051 standard
0.525493 standard
0.518543 standard
0.740394 standard
0.740393 standard
0.626502 standard
0.627984 standard
0.695367 standard
0.699991 standard
0.24826 standard
0.616857 standard
0.50082 standard
0.473752 standard
0.589221 standard
0.779393 standard
0.29857 standard
0.887401 standard
0.764773 standard
0.42568 standard
0.710345 standard
0.425681 standard
1.00004 standard
1.00004 standard
0.520308 standard
0.527151 standard
0.525458 standard
0.518438 standard
0.744287 standard
0.744286 standard
0.662177 standard
0.665576 standard
0.709067 standard
0.705884 standard
0.244307 standard
0.254452 standard
0.649801 standard
0.492717 standard
0.473585 standard
0.57257 standard
0.809459 standard
0.312861 standard
0.855734 standard
0.779147 standard
0.423092 standard
0.693843 standard
0.418453 standard
1.00004 standard
1.00004 standard
0.518276 standard
0.525319 standard
0.527351 standard
0.52052 standard
0.772243 standard
0.726529 standard
0.662435 standard
0.666486 standard
0.726739 standard
0.723425 standard
0.269193 standard
0.661523 standard
0.484579 standard
0.474029 standard
0.592458 standard
0.827822 standard
0.329584 standard
0.885783 standard
0.802241 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 View GSD Peaks