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)

N-BOC-3-Pyrroline

Simulation outputs:

InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03545
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
Note 1 24,25?26,27 different shifts (QM confirmed)
Note 2

Sample description:

Compound Type Concentration
N-BOC-3-Pyrroline 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

13 14 15 16 17 18 19 20 21 22 23 24 25 26 27
13 1.45 8.9 8.9 0 0 0 0 0 0 0 0 0 0 0 0
14 0 1.45 8.9 0 0 0 0 0 0 0 0 0 0 0 0
15 0 0 1.452 0 0 0 0 0 0 0 0 0 0 0 0
16 0 0 0 1.45 8.9 8.9 0 0 0 0 0 0 0 0 0
17 0 0 0 0 1.45 8.9 0 0 0 0 0 0 0 0 0
18 0 0 0 0 0 1.452 0 0 0 0 0 0 0 0 0
19 0 0 0 0 0 0 1.45 8.9 8.9 0 0 0 0 0 0
20 0 0 0 0 0 0 0 1.452 8.9 0 0 0 0 0 0
21 0 0 0 0 0 0 0 0 1.45 0 0 0 0 0 0
22 0 0 0 0 0 0 0 0 0 5.982 7.0 3.98 3.98 -1.0 -1.0
23 0 0 0 0 0 0 0 0 0 0 5.982 -1.0 -1.0 3.98 3.98
24 0 0 0 0 0 0 0 0 0 0 0 3.96 13.66 1.0 1.0
25 0 0 0 0 0 0 0 0 0 0 0 0 3.952 1.0 1.0
26 0 0 0 0 0 0 0 0 0 0 0 0 0 3.896 13.66
27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.902

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
1.45962 1.0 standard
4.0779 0.0460482 standard
4.12202 0.0460482 standard
5.82957 0.044522 standard
1.45962 1.0 standard
4.10021 0.0886521 standard
5.82992 0.0460011 standard
1.45962 1.0 standard
4.10001 0.0845661 standard
5.82972 0.0453851 standard
1.45962 1.0 standard
4.10011 0.0800661 standard
5.82957 0.045114 standard
1.45962 1.0 standard
4.09996 0.077648 standard
5.82972 0.0450271 standard
1.45962 1.0 standard
4.10021 0.0751381 standard
5.82957 0.044964 standard
1.45962 1.0 standard
4.08091 0.056061 standard
4.11895 0.0560611 standard
5.82957 0.044673 standard
1.45962 1.0 standard
4.07855 0.050221 standard
4.12137 0.050221 standard
5.82957 0.044602 standard
1.45962 1.0 standard
4.07809 0.0478718 standard
4.12183 0.0478718 standard
5.82957 0.044561 standard
1.45962 1.0 standard
4.07794 0.046706 standard
4.12197 0.0467061 standard
5.82957 0.044537 standard
1.45962 1.0 standard
4.0779 0.0460482 standard
4.12203 0.0460486 standard
5.82957 0.044522 standard
1.45962 1.0 standard
4.07787 0.0456427 standard
4.12205 0.0456427 standard
5.82957 0.044509 standard
1.45962 1.0 standard
4.07786 0.0454945 standard
4.12206 0.0454945 standard
5.82957 0.044506 standard
1.45962 1.0 standard
4.07786 0.0453724 standard
4.12206 0.0453724 standard
5.82957 0.044502 standard
1.45962 1.0 standard
4.07785 0.0451862 standard
4.12207 0.0451862 standard
5.82957 0.044495 standard
1.45962 1.0 standard
4.07785 0.0451131 standard
4.12207 0.0451131 standard
5.82957 0.044494 standard
1.45962 1.0 standard
4.07785 0.0450511 standard
4.12207 0.0450511 standard
5.82957 0.04449 standard
1.45962 1.0 standard
4.07784 0.044812 standard
4.12207 0.044812 standard
5.82957 0.044481 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