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)

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-one

Simulation outputs:

InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02328
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
Note 1 None

Sample description:

Compound Type Concentration
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-one 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

14 15 16 17 18 19 20 21 22 23
14 2.591 -14.0 -14.0 0 0 0 0 0 0 0
15 0 2.591 -14.0 0 0 0 0 0 0 0
16 0 0 2.591 0 0 0 0 0 0 0
17 0 0 0 7.589 9.051 0 0 0 0 1.5
18 0 0 0 0 7.025 0 0 0 0 0.5
19 0 0 0 0 0 4.339 -14.724 3.042 6.692 0
20 0 0 0 0 0 0 4.339 6.692 3.042 0
21 0 0 0 0 0 0 0 4.383 -14.071 0
22 0 0 0 0 0 0 0 0 4.383 0
23 0 0 0 0 0 0 0 0 0 7.553

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
0.113132 standard
0.194602 standard
0.144534 standard
0.209054 standard
0.204962 standard
0.144114 standard
0.195137 standard
0.114992 standard
0.157099 standard
0.157933 standard
0.225497 standard
0.119018 standard
0.111225 standard
0.116501 standard
0.111061 standard
0.788787 standard
1.0 standard
0.0777992 standard
0.168522 standard
0.271509 standard
0.0715641 standard
0.860339 standard
1.0 standard
0.0980443 standard
0.165602 standard
0.330118 standard
0.087837 standard
0.969851 standard
1.0 standard
0.115987 standard
0.172491 standard
0.420651 standard
0.104067 standard
1.0 standard
0.96338 standard
0.120024 standard
0.170652 standard
0.450056 standard
0.108695 standard
1.0 standard
0.895861 standard
0.119252 standard
0.163035 standard
0.459832 standard
0.110182 standard
1.0 standard
0.0416606 standard
0.0882046 standard
0.415542 standard
0.413683 standard
0.0881359 standard
0.041825 standard
0.141963 standard
0.16244 standard
0.279804 standard
0.114466 standard
1.0 standard
0.0856567 standard
0.129433 standard
0.144238 standard
0.297248 standard
0.297174 standard
0.143553 standard
0.130508 standard
0.0858019 standard
0.150942 standard
0.162861 standard
0.238761 standard
0.139515 standard
0.115105 standard
0.105631 standard
1.0 standard
0.0924133 standard
0.167541 standard
0.152207 standard
0.161495 standard
0.256189 standard
0.252669 standard
0.161421 standard
0.152079 standard
0.166927 standard
0.0925797 standard
0.155184 standard
0.161481 standard
0.230836 standard
0.127348 standard
0.115732 standard
0.107817 standard
1.0 standard
0.103389 standard
0.184058 standard
0.150516 standard
0.23198 standard
0.231443 standard
0.149458 standard
0.184551 standard
0.10249 standard
0.15749 standard
0.160555 standard
0.224285 standard
0.121767 standard
0.11165 standard
0.116316 standard
0.110032 standard
1.0 standard
0.113075 standard
0.194636 standard
0.144556 standard
0.209156 standard
0.205047 standard
0.144098 standard
0.195114 standard
0.114992 standard
0.157094 standard
0.157878 standard
0.225463 standard
0.118981 standard
0.111182 standard
0.116495 standard
0.111048 standard
1.0 standard
0.12421 standard
0.202056 standard
0.156394 standard
0.173425 standard
0.172879 standard
0.157866 standard
0.199963 standard
0.121969 standard
0.159158 standard
0.159588 standard
0.224335 standard
0.116622 standard
0.110174 standard
0.115079 standard
0.110204 standard
1.0 standard
0.127226 standard
0.202885 standard
0.150384 standard
0.169752 standard
0.105414 standard
0.105675 standard
0.171878 standard
0.149299 standard
0.203479 standard
0.127071 standard
0.160624 standard
0.158193 standard
0.222758 standard
0.116953 standard
0.111744 standard
0.113604 standard
0.10975 standard
1.0 standard
0.13031 standard
0.206479 standard
0.146287 standard
0.210789 standard
0.0534335 standard
0.052984 standard
0.212911 standard
0.144869 standard
0.205092 standard
0.13281 standard
0.159655 standard
0.159826 standard
0.221641 standard
0.116097 standard
0.111192 standard
0.114946 standard
0.111452 standard
1.0 standard
0.139578 standard
0.208916 standard
0.14367 standard
0.225077 standard
0.0164802 standard
0.0165604 standard
0.224093 standard
0.143117 standard
0.207462 standard
0.136628 standard
0.157517 standard
0.160631 standard
0.219766 standard
0.221951 standard
0.115121 standard
0.110962 standard
0.114457 standard
0.111287 standard
1.0 standard
0.139997 standard
0.212149 standard
0.14227 standard
0.22119 standard
0.0112742 standard
0.0112445 standard
0.223822 standard
0.142534 standard
0.209273 standard
0.140434 standard
0.156301 standard
0.156288 standard
0.224933 standard
0.115235 standard
0.111429 standard
0.114434 standard
0.111957 standard
1.0 standard
0.140596 standard
0.211058 standard
0.143063 standard
0.220814 standard
0.00841478 standard
0.00839413 standard
0.223575 standard
0.141766 standard
0.212826 standard
0.143585 standard
0.159057 standard
0.159038 standard
0.22122 standard
0.115241 standard
0.112573 standard
0.112242 standard
0.109712 standard
1.0 standard
0.153883 standard
0.212961 standard
0.142592 standard
0.211395 standard
0.211333 standard
0.142452 standard
0.212613 standard
0.152817 standard
0.1583 standard
0.158293 standard
0.21384 standard
0.215703 standard
0.112691 standard
0.111454 standard
0.112783 standard
0.111252 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