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)

Fluorene

Simulation outputs:

InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02413
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
Note 1 no qm
Note 2 21,21?18,19
Note 3 14,17?15,18

Sample description:

Compound Type Concentration
fluorene Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

22 23 20 15 17 18 19 16 14 21
22 3.896 -13.0 0 0 0 0 0 0 0 0
23 0 3.896 0 0 0 0 0 0 0 0
20 0 0 7.541 7.465 1.5 0.5 0 0 0 0
15 0 0 0 7.297 7.5 1.5 0 0 0 0
17 0 0 0 0 7.37 7.435 0 0 0 0
18 0 0 0 0 0 7.786 0.5 0 0 0
19 0 0 0 0 0 0 7.786 7.435 1.5 0.5
16 0 0 0 0 0 0 0 7.37 7.5 1.5
14 0 0 0 0 0 0 0 0 7.297 7.465
21 0 0 0 0 0 0 0 0 0 7.541

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
1.0 standard
0.13442 standard
0.138894 standard
0.327511 standard
0.329265 standard
0.223832 standard
0.218501 standard
0.197835 standard
0.205824 standard
0.330705 standard
0.330056 standard
0.151306 standard
0.145517 standard
0.346183 standard
0.348578 standard
0.313005 standard
0.308932 standard
0.340312 standard
0.340092 standard
0.319326 standard
4.7125e-05 standard
1.0 standard
0.239548 standard
0.606163 standard
0.939927 standard
0.384298 standard
0.4372 standard
0.26351 standard
0.150673 standard
2.1125e-05 standard
1.0 standard
0.0532181 standard
0.302206 standard
0.28084 standard
0.623934 standard
0.624276 standard
0.59826 standard
0.577131 standard
0.304589 standard
0.167549 standard
0.178956 standard
0.353446 standard
0.212085 standard
0.238044 standard
0.189239 standard
1.2125e-05 standard
1.0 standard
0.0606011 standard
0.379176 standard
0.619042 standard
0.59645 standard
0.452325 standard
0.19372 standard
0.443996 standard
0.296843 standard
0.199129 standard
0.17369 standard
0.181785 standard
0.340623 standard
0.246477 standard
0.213498 standard
9.125e-06 standard
1.0 standard
0.044888 standard
0.0650431 standard
0.384828 standard
0.613727 standard
0.548362 standard
0.40788 standard
0.177058 standard
0.403253 standard
0.303811 standard
0.190059 standard
0.181058 standard
0.192281 standard
0.336209 standard
0.251863 standard
0.222105 standard
7.125e-06 standard
1.0 standard
0.0488041 standard
0.0687599 standard
0.24971 standard
0.347545 standard
0.601892 standard
0.473834 standard
0.379229 standard
0.145906 standard
0.385268 standard
0.311413 standard
0.189243 standard
0.189041 standard
0.202229 standard
0.332482 standard
0.257728 standard
0.229582 standard
2.125e-06 standard
1.0 standard
0.0877211 standard
0.0986336 standard
0.275712 standard
0.292987 standard
0.335027 standard
0.463321 standard
0.310529 standard
0.307368 standard
0.311797 standard
0.127123 standard
0.110489 standard
0.353545 standard
0.345032 standard
0.262312 standard
0.260959 standard
0.332319 standard
0.291736 standard
0.277599 standard
1.0 standard
0.111103 standard
0.118083 standard
0.307107 standard
0.314169 standard
0.258146 standard
0.249843 standard
0.211188 standard
0.232133 standard
0.318084 standard
0.321755 standard
0.138397 standard
0.128248 standard
0.352008 standard
0.347643 standard
0.292329 standard
0.288741 standard
0.336671 standard
0.334173 standard
0.304894 standard
0.300006 standard
1.0 standard
0.124566 standard
0.130373 standard
0.321706 standard
0.324997 standard
0.238421 standard
0.231907 standard
0.201567 standard
0.214091 standard
0.325694 standard
0.326839 standard
0.146583 standard
0.139268 standard
0.345743 standard
0.347571 standard
0.306589 standard
0.303413 standard
0.340483 standard
0.339364 standard
0.315521 standard
1.0 standard
0.13454 standard
0.138976 standard
0.32747 standard
0.329193 standard
0.223989 standard
0.218412 standard
0.197799 standard
0.205742 standard
0.330685 standard
0.330148 standard
0.151258 standard
0.145489 standard
0.345904 standard
0.348335 standard
0.312876 standard
0.30884 standard
0.340358 standard
0.340161 standard
0.319449 standard
1.0 standard
0.140475 standard
0.144391 standard
0.332257 standard
0.333533 standard
0.216423 standard
0.212143 standard
0.195799 standard
0.201714 standard
0.333346 standard
0.332903 standard
0.154833 standard
0.15004 standard
0.345868 standard
0.348689 standard
0.318968 standard
0.315603 standard
0.339805 standard
0.339667 standard
0.324387 standard
1.0 standard
0.145256 standard
0.149008 standard
0.335298 standard
0.336352 standard
0.211465 standard
0.207378 standard
0.19595 standard
0.201045 standard
0.333881 standard
0.333022 standard
0.154165 standard
0.149793 standard
0.346106 standard
0.34868 standard
0.322146 standard
0.319289 standard
0.337391 standard
0.332057 standard
1.0 standard
0.148407 standard
0.15205 standard
0.340001 standard
0.340715 standard
0.210758 standard
0.206964 standard
0.194045 standard
0.198797 standard
0.336848 standard
0.334712 standard
0.156666 standard
0.152762 standard
0.342032 standard
0.34412 standard
0.319729 standard
0.316893 standard
0.336851 standard
0.332736 standard
1.0 standard
0.14901 standard
0.152798 standard
0.338154 standard
0.338765 standard
0.207548 standard
0.20356 standard
0.193194 standard
0.197893 standard
0.335956 standard
0.333908 standard
0.157813 standard
0.153927 standard
0.34108 standard
0.346283 standard
0.323617 standard
0.318457 standard
0.339527 standard
0.333902 standard
1.0 standard
0.15184 standard
0.155232 standard
0.338344 standard
0.338716 standard
0.20377 standard
0.200162 standard
0.19202 standard
0.196116 standard
0.336576 standard
0.335535 standard
0.159011 standard
0.155008 standard
0.344557 standard
0.347118 standard
0.32522 standard
0.323007 standard
0.33644 standard
0.335882 standard
1.0 standard
0.153403 standard
0.156708 standard
0.339001 standard
0.340071 standard
0.200038 standard
0.196385 standard
0.188895 standard
0.193033 standard
0.337355 standard
0.336788 standard
0.159909 standard
0.156295 standard
0.338824 standard
0.344675 standard
0.321804 standard
0.322652 standard
0.337004 standard
0.336084 standard
1.0 standard
0.152082 standard
0.155874 standard
0.340738 standard
0.341394 standard
0.202262 standard
0.199092 standard
0.19178 standard
0.195421 standard
0.334669 standard
0.334048 standard
0.161822 standard
0.158072 standard
0.344401 standard
0.346952 standard
0.329275 standard
0.327206 standard
0.331669 standard
0.3321 standard
1.0 standard
0.157917 standard
0.1612 standard
0.33906 standard
0.339181 standard
0.196049 standard
0.193294 standard
0.188809 standard
0.191759 standard
0.336735 standard
0.336014 standard
0.16156 standard
0.157698 standard
0.336037 standard
0.33888 standard
0.331447 standard
0.328768 standard
0.335026 standard
0.339547 standard
1.0 standard
0.163805 standard
0.16666 standard
0.342073 standard
0.343024 standard
0.195749 standard
0.193066 standard
0.185521 standard
0.188989 standard
0.339594 standard
0.339508 standard
0.163539 standard
0.160007 standard
0.344816 standard
0.346233 standard
0.33202 standard
0.328688 standard
0.339912 standard
0.334298 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