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)

N1-(2,3-dihydro-1H-inden-5-yl)acetamide

Simulation outputs:

InChI=1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,12,13) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02044
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,12,13)
Note 1 19,20?21,22

Sample description:

Compound Type Concentration
N1-(2,3-dihydro-1H-inden-5-yl)acetamide 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 24 25
14 2.272 -14.0 -14.0 0 0 0 0 0 0 0 0 0
15 0 2.272 -14.0 0 0 0 0 0 0 0 0 0
16 0 0 2.272 0 0 0 0 0 0 0 0 0
17 0 0 0 2.066 -14.0 7.992 7.992 7.992 7.992 0 0 0
18 0 0 0 0 2.066 7.992 7.992 7.992 7.992 0 0 0
19 0 0 0 0 0 2.913 -14.0 0 0 0 0 0
20 0 0 0 0 0 0 2.913 0 0 0 0 0
21 0 0 0 0 0 0 0 2.918 -14.0 0 0 0
22 0 0 0 0 0 0 0 0 2.918 0 0 0
23 0 0 0 0 0 0 0 0 0 7.341 8.108 0
24 0 0 0 0 0 0 0 0 0 0 7.4 1.539
25 0 0 0 0 0 0 0 0 0 0 0 7.517

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
0.0437739 standard
0.170579 standard
0.253538 standard
0.170192 standard
0.0463666 standard
1.0 standard
0.193562 standard
0.203722 standard
0.380361 standard
0.380001 standard
0.201498 standard
0.191465 standard
0.132405 standard
0.205861 standard
0.136527 standard
0.1372 standard
0.0897271 standard
0.089695 standard
0.221672 standard
0.220243 standard
0.012053 standard
0.0164191 standard
0.0189911 standard
0.0599981 standard
0.0646711 standard
0.0957711 standard
0.142585 standard
1.0 standard
0.0953373 standard
0.310082 standard
0.455431 standard
0.116801 standard
0.0371961 standard
0.528132 standard
0.257784 standard
0.0165471 standard
0.0193671 standard
0.080182 standard
0.076258 standard
0.15842 standard
0.179237 standard
1.0 standard
0.311156 standard
0.497659 standard
0.154357 standard
0.020422 standard
0.483368 standard
0.274605 standard
0.019858 standard
0.0216711 standard
0.0959344 standard
0.180876 standard
0.156417 standard
1.00001 standard
0.311693 standard
0.528489 standard
0.18406 standard
0.028956 standard
0.430336 standard
0.249249 standard
0.021732 standard
0.023217 standard
0.104475 standard
0.190462 standard
0.157226 standard
1.0 standard
0.317713 standard
0.552947 standard
0.199616 standard
0.0333911 standard
0.400028 standard
0.0596571 standard
0.249712 standard
0.0233361 standard
0.0244944 standard
0.110603 standard
0.198789 standard
0.157708 standard
0.087554 standard
1.0 standard
0.319049 standard
0.565246 standard
0.210939 standard
0.0376121 standard
0.369295 standard
0.050877 standard
0.247935 standard
0.034409 standard
0.142684 standard
0.233627 standard
0.171483 standard
0.0498702 standard
1.0 standard
0.290563 standard
0.540873 standard
0.241687 standard
0.0757327 standard
0.266324 standard
0.18649 standard
0.188585 standard
0.0589552 standard
0.231758 standard
0.220654 standard
0.038451 standard
0.156142 standard
0.24651 standard
0.174317 standard
0.0488383 standard
1.0 standard
0.243031 standard
0.246834 standard
0.456124 standard
0.455531 standard
0.22062 standard
0.216582 standard
0.100517 standard
0.238587 standard
0.160611 standard
0.163346 standard
0.0681892 standard
0.0721744 standard
0.22692 standard
0.21908 standard
0.0404661 standard
0.164456 standard
0.251064 standard
0.172163 standard
0.0485576 standard
1.0 standard
0.217548 standard
0.223058 standard
0.414411 standard
0.414197 standard
0.208671 standard
0.203194 standard
0.115619 standard
0.223285 standard
0.150743 standard
0.152375 standard
0.0771287 standard
0.0793849 standard
0.224992 standard
0.220123 standard
0.0432385 standard
0.169768 standard
0.25319 standard
0.169488 standard
0.0463592 standard
1.0 standard
0.200554 standard
0.208376 standard
0.392793 standard
0.392505 standard
0.205035 standard
0.197727 standard
0.125523 standard
0.213215 standard
0.143293 standard
0.14425 standard
0.083716 standard
0.0850689 standard
0.222753 standard
0.219979 standard
0.0437227 standard
0.170379 standard
0.253571 standard
0.169993 standard
0.0463126 standard
1.0 standard
0.193333 standard
0.203483 standard
0.379944 standard
0.379884 standard
0.201269 standard
0.19124 standard
0.132222 standard
0.205396 standard
0.1365 standard
0.137185 standard
0.0894516 standard
0.0893568 standard
0.221318 standard
0.219801 standard
0.0450762 standard
0.170708 standard
0.254071 standard
0.170337 standard
0.0450893 standard
1.0 standard
0.187495 standard
0.201235 standard
0.373039 standard
0.372852 standard
0.201321 standard
0.187679 standard
0.137465 standard
0.200396 standard
0.133573 standard
0.134057 standard
0.0923813 standard
0.0916368 standard
0.222476 standard
0.221855 standard
0.0450465 standard
0.170679 standard
0.254734 standard
0.170575 standard
0.0453369 standard
1.0 standard
0.186164 standard
0.201045 standard
0.370791 standard
0.370856 standard
0.201671 standard
0.185798 standard
0.139528 standard
0.19869 standard
0.133461 standard
0.134022 standard
0.0947661 standard
0.0942223 standard
0.21863 standard
0.21836 standard
0.0453298 standard
0.170732 standard
0.254952 standard
0.171355 standard
0.0453208 standard
1.0 standard
0.185368 standard
0.202216 standard
0.369195 standard
0.369486 standard
0.202642 standard
0.184973 standard
0.141402 standard
0.19748 standard
0.129501 standard
0.129864 standard
0.0955307 standard
0.0949495 standard
0.221967 standard
0.221966 standard
0.0454891 standard
0.171218 standard
0.255078 standard
0.171242 standard
0.0452247 standard
1.0 standard
0.182891 standard
0.205031 standard
0.367145 standard
0.367474 standard
0.206036 standard
0.18301 standard
0.144308 standard
0.19427 standard
0.129588 standard
0.129981 standard
0.0972211 standard
0.0965935 standard
0.221243 standard
0.221243 standard
0.0452268 standard
0.171296 standard
0.255362 standard
0.170961 standard
0.0452459 standard
1.0 standard
0.182174 standard
0.208538 standard
0.367766 standard
0.367321 standard
0.209092 standard
0.181807 standard
0.145597 standard
0.192976 standard
0.129046 standard
0.129465 standard
0.0983158 standard
0.097678 standard
0.216648 standard
0.216647 standard
0.0454644 standard
0.171053 standard
0.255043 standard
0.171594 standard
0.0451559 standard
1.0 standard
0.181169 standard
0.211496 standard
0.368284 standard
0.367843 standard
0.212532 standard
0.181249 standard
0.146727 standard
0.191746 standard
0.128913 standard
0.129332 standard
0.0995308 standard
0.0988954 standard
0.222972 standard
0.222951 standard
0.0454286 standard
0.171902 standard
0.255257 standard
0.171893 standard
0.0455597 standard
1.0 standard
0.178481 standard
0.392322 standard
0.392122 standard
0.17848 standard
0.151828 standard
0.186579 standard
0.123505 standard
0.124095 standard
0.101476 standard
0.100738 standard
0.223311 standard
0.222737 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