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)

3-Hydroxy-4-methoxycinnamic-acid

Simulation outputs:

InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00669
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Note 1 19?21

Sample description:

Compound Type Concentration
3-hydroxy-4-methoxycinnamic acid Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 22 18 20 19 21
15 3.854 -11.5 -11.5 0 0 0 0 0
16 0 3.854 -11.5 0 0 0 0 0
17 0 0 3.854 0 0 0 0 0
22 0 0 0 7.067 2.097 0 0 0
18 0 0 0 0 7.056 9.181 0 0
20 0 0 0 0 0 6.944 0 0
19 0 0 0 0 0 0 7.249 16.28
21 0 0 0 0 0 0 0 6.321

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
0.16251 standard
0.171542 standard
0.106039 standard
0.145451 standard
0.0946471 standard
0.12818 standard
0.374951 standard
0.171571 standard
0.162577 standard
1.0 standard
0.100806 standard
0.23536 standard
0.0208511 standard
0.469321 standard
0.440471 standard
0.433107 standard
0.410602 standard
0.0274191 standard
0.102066 standard
1.0 standard
0.120738 standard
0.21419 standard
0.032966 standard
0.0165421 standard
0.355673 standard
0.299683 standard
0.302836 standard
0.18603 standard
0.237324 standard
0.121693 standard
1.0 standard
0.131678 standard
0.202832 standard
0.0458641 standard
0.0187611 standard
0.0278301 standard
0.294796 standard
0.157706 standard
0.247643 standard
0.261318 standard
0.17834 standard
0.0701155 standard
0.220614 standard
0.132411 standard
1.0 standard
0.135524 standard
0.1989 standard
0.0517232 standard
0.0205621 standard
0.0258683 standard
0.278765 standard
0.143305 standard
0.232123 standard
0.248547 standard
0.178574 standard
0.0626822 standard
0.0453671 standard
0.2052 standard
0.136148 standard
1.0 standard
0.138566 standard
0.195794 standard
0.0570488 standard
0.0257172 standard
0.266859 standard
0.134918 standard
0.220054 standard
0.238415 standard
0.179658 standard
0.0662202 standard
0.0361433 standard
0.199621 standard
0.13911 standard
1.0 standard
0.153084 standard
0.181037 standard
0.0881823 standard
0.0222973 standard
0.0286086 standard
0.200343 standard
0.107698 standard
0.165456 standard
0.190672 standard
0.202071 standard
0.131603 standard
0.18152 standard
0.153282 standard
1.0 standard
0.157778 standard
0.176324 standard
0.0937678 standard
0.0318843 standard
0.0460171 standard
0.16552 standard
0.0999159 standard
0.145725 standard
0.177031 standard
0.280539 standard
0.176505 standard
0.157879 standard
1.0 standard
0.160746 standard
0.173326 standard
0.0902991 standard
0.136928 standard
0.0965794 standard
0.13508 standard
0.350377 standard
0.17342 standard
0.160806 standard
1.0 standard
0.16241 standard
0.17154 standard
0.106045 standard
0.145334 standard
0.0946202 standard
0.127995 standard
0.375101 standard
0.171598 standard
0.16245 standard
1.0 standard
0.164069 standard
0.169887 standard
0.130793 standard
0.170691 standard
0.0936262 standard
0.123369 standard
0.341834 standard
0.135347 standard
0.169926 standard
0.164098 standard
1.0 standard
0.165363 standard
0.168582 standard
0.140087 standard
0.175598 standard
0.092378 standard
0.119428 standard
0.182017 standard
0.258838 standard
0.138829 standard
0.16861 standard
0.165383 standard
1.0 standard
0.166081 standard
0.167997 standard
0.143859 standard
0.177345 standard
0.0921432 standard
0.117977 standard
0.0609182 standard
0.153569 standard
0.245617 standard
0.142184 standard
0.168021 standard
0.1661 standard
1.0 standard
0.16611 standard
0.16794 standard
0.14714 standard
0.17885 standard
0.0930206 standard
0.117368 standard
0.0619465 standard
0.139096 standard
0.238509 standard
0.146286 standard
0.167957 standard
0.166124 standard
1.0 standard
0.167015 standard
0.166941 standard
0.150874 standard
0.177532 standard
0.0918861 standard
0.114611 standard
0.066886 standard
0.123859 standard
0.228016 standard
0.150003 standard
0.167031 standard
0.166955 standard
1.0 standard
0.167038 standard
0.167039 standard
0.151857 standard
0.179087 standard
0.0926589 standard
0.114229 standard
0.0682661 standard
0.119377 standard
0.221549 standard
0.153041 standard
0.167049 standard
0.167047 standard
1.0 standard
0.167036 standard
0.167036 standard
0.152667 standard
0.17867 standard
0.0924788 standard
0.113267 standard
0.0695973 standard
0.115939 standard
0.221055 standard
0.155659 standard
0.167045 standard
0.167042 standard
1.0 standard
0.16697 standard
0.167036 standard
0.154025 standard
0.177754 standard
0.0914142 standard
0.110978 standard
0.0723361 standard
0.111397 standard
0.216613 standard
0.157778 standard
0.167047 standard
0.166979 standard
1.0 standard
0.166986 standard
0.167041 standard
0.156996 standard
0.176079 standard
0.0925931 standard
0.109598 standard
0.0763773 standard
0.106135 standard
0.210437 standard
0.162384 standard
0.166993 standard
0.167048 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