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)

7-Methyl-2,3-dihydro-1H-inden-4-yl acetate

Simulation outputs:

InChI=1S/C12H14O2/c1-8-6-7-12(14-9(2)13)11-5-3-4-10(8)11/h6-7H,3-5H2,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.06278
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H14O2/c1-8-6-7-12(14-9(2)13)11-5-3-4-10(8)11/h6-7H,3-5H2,1-2H3
Note 1 None

Sample description:

Compound Type Concentration
7-Methyl-2,3-dihydro-1H-inden-4-yl acetate 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

15 16 17 18 19 20 21 22 23 24 25 26 27 28
15 2.33 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0
16 0 2.33 -14.0 0 0 0 0 0 0 0 0 0 0 0
17 0 0 2.33 0 0 0 0 0 0 0 0 0 0 0
18 0 0 0 2.245 -14.0 -14.0 0 0 0 0 0 0 0 0
19 0 0 0 0 2.245 -14.0 0 0 0 0 0 0 0 0
20 0 0 0 0 0 2.245 0 0 0 0 0 0 0 0
21 0 0 0 0 0 0 2.064 -14.0 7.873 7.873 8.024 8.024 0 0
22 0 0 0 0 0 0 0 2.064 7.873 7.873 8.024 8.024 0 0
23 0 0 0 0 0 0 0 0 2.76 -14.0 0 0 0 0
24 0 0 0 0 0 0 0 0 0 2.76 0 0 0 0
25 0 0 0 0 0 0 0 0 0 0 2.877 -14.0 0 0
26 0 0 0 0 0 0 0 0 0 0 0 2.877 0 0
27 0 0 0 0 0 0 0 0 0 0 0 0 6.826 8.076
28 0 0 0 0 0 0 0 0 0 0 0 0 0 7.07

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
0.0436616 standard
0.169383 standard
0.251434 standard
0.169457 standard
0.0465973 standard
1.0 standard
0.999045 standard
0.173512 standard
0.336532 standard
0.169735 standard
0.173131 standard
0.336878 standard
0.170347 standard
0.161472 standard
0.175973 standard
0.175815 standard
0.161745 standard
0.0112421 standard
0.0153761 standard
0.0529431 standard
0.117311 standard
1.0 standard
0.951568 standard
0.193954 standard
0.274255 standard
0.224898 standard
0.0636682 standard
0.0536471 standard
0.237451 standard
0.237785 standard
0.0542623 standard
0.015707 standard
0.0188461 standard
0.0743861 standard
0.160081 standard
0.995313 standard
1.0 standard
0.187892 standard
0.407362 standard
0.310513 standard
0.0868585 standard
0.084061 standard
0.235459 standard
0.23558 standard
0.084464 standard
0.0185132 standard
0.020656 standard
0.0905542 standard
0.185259 standard
0.169862 standard
1.00001 standard
0.962447 standard
0.180582 standard
0.327246 standard
0.309986 standard
0.102972 standard
0.0997364 standard
0.218891 standard
0.21902 standard
0.0998106 standard
0.020127 standard
0.0219302 standard
0.098989 standard
0.196787 standard
0.170466 standard
1.0 standard
0.97339 standard
0.182264 standard
0.287676 standard
0.231743 standard
0.290172 standard
0.112002 standard
0.107087 standard
0.216101 standard
0.216466 standard
0.107461 standard
0.0218403 standard
0.0233501 standard
0.106899 standard
0.207578 standard
0.17335 standard
1.0 standard
0.992256 standard
0.185221 standard
0.291376 standard
0.214186 standard
0.146888 standard
0.296518 standard
0.120484 standard
0.114838 standard
0.216357 standard
0.216131 standard
0.114862 standard
0.0329846 standard
0.141508 standard
0.238386 standard
0.17678 standard
0.0508936 standard
1.0 standard
0.999384 standard
0.18418 standard
0.321699 standard
0.151642 standard
0.186321 standard
0.324939 standard
0.150496 standard
0.141028 standard
0.194842 standard
0.19486 standard
0.141791 standard
0.0375334 standard
0.153616 standard
0.246461 standard
0.176806 standard
0.0493192 standard
0.999648 standard
1.0 standard
0.181979 standard
0.330557 standard
0.157626 standard
0.181299 standard
0.332394 standard
0.158881 standard
0.150699 standard
0.185997 standard
0.186374 standard
0.150819 standard
0.0397298 standard
0.162373 standard
0.248993 standard
0.173749 standard
0.0485066 standard
0.999949 standard
1.0 standard
0.180112 standard
0.333432 standard
0.163342 standard
0.176956 standard
0.334296 standard
0.164347 standard
0.155622 standard
0.181654 standard
0.181731 standard
0.155827 standard
0.0418634 standard
0.166207 standard
0.250856 standard
0.170136 standard
0.0481319 standard
0.999436 standard
1.0 standard
0.176369 standard
0.335194 standard
0.166067 standard
0.17381 standard
0.336008 standard
0.169216 standard
0.158575 standard
0.178429 standard
0.178894 standard
0.158309 standard
0.0436776 standard
0.169444 standard
0.251489 standard
0.169517 standard
0.0466143 standard
1.0 standard
0.999839 standard
0.173576 standard
0.33672 standard
0.169798 standard
0.173194 standard
0.337029 standard
0.170409 standard
0.161548 standard
0.176004 standard
0.175887 standard
0.161813 standard
0.0445602 standard
0.16964 standard
0.250393 standard
0.169691 standard
0.0465351 standard
1.0 standard
0.999603 standard
0.173878 standard
0.337195 standard
0.170696 standard
0.172336 standard
0.336847 standard
0.171125 standard
0.163263 standard
0.174363 standard
0.174379 standard
0.16314 standard
0.0445148 standard
0.169807 standard
0.252348 standard
0.169783 standard
0.0457453 standard
0.999646 standard
1.0 standard
0.172839 standard
0.336611 standard
0.171102 standard
0.172075 standard
0.337684 standard
0.172043 standard
0.164251 standard
0.173409 standard
0.172987 standard
0.164022 standard
0.0450639 standard
0.169797 standard
0.251325 standard
0.170488 standard
0.0456719 standard
1.0 standard
0.999819 standard
0.173098 standard
0.337094 standard
0.171109 standard
0.172314 standard
0.338113 standard
0.172288 standard
0.163984 standard
0.173156 standard
0.173375 standard
0.164764 standard
0.045254 standard
0.169837 standard
0.252531 standard
0.169843 standard
0.045275 standard
0.998537 standard
1.0 standard
0.172182 standard
0.337635 standard
0.1722 standard
0.17194 standard
0.33741 standard
0.171921 standard
0.165367 standard
0.172384 standard
0.172103 standard
0.165717 standard
0.0452211 standard
0.169574 standard
0.252681 standard
0.170315 standard
0.0452121 standard
0.999481 standard
1.0 standard
0.171979 standard
0.337336 standard
0.171995 standard
0.171857 standard
0.33722 standard
0.171842 standard
0.165192 standard
0.171585 standard
0.171807 standard
0.164949 standard
0.0452 standard
0.170424 standard
0.253337 standard
0.170297 standard
0.045187 standard
1.0 standard
0.999895 standard
0.172293 standard
0.337793 standard
0.172294 standard
0.172002 standard
0.337166 standard
0.172468 standard
0.1669 standard
0.170773 standard
0.170681 standard
0.167146 standard
0.0453998 standard
0.170683 standard
0.253498 standard
0.170697 standard
0.0453586 standard
0.999864 standard
1.0 standard
0.172495 standard
0.337025 standard
0.171873 standard
0.172401 standard
0.338327 standard
0.172395 standard
0.168465 standard
0.16944 standard
0.169929 standard
0.168012 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