Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

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External links:

pKa (R. Williams)

¹H NMR (Hans J. Reich)

3-Acetyl-2,4-dimethylpyrrole

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02819
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
	Note 1	11,12,13?14,15,16?17,18,19

Sample description:

Compound	Type	Concentration
3-Acetyl-2,4-dimethylpyrrole	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

	11	12	13	14	15	16	17	18	19	20
11	2.46	-14.0	-14.0	0	0	0	0	0	0	0
12	0	2.46	-14.0	0	0	0	0	0	0	0
13	0	0	2.46	0	0	0	0	0	0	0
14	0	0	0	2.456	-14.0	-14.0	0	0	0	0
15	0	0	0	0	2.456	-14.0	0	0	0	0
16	0	0	0	0	0	2.456	0	0	0	0
17	0	0	0	0	0	0	2.218	-14.0	-14.0	0
18	0	0	0	0	0	0	0	2.218	-14.0	0
19	0	0	0	0	0	0	0	0	2.218	0
20	0	0	0	0	0	0	0	0	0	6.532

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

PPM	Amplitude	Peak Type
2.2179	0.844833	standard
2.45647	1.0002	standard
2.45979	1.00007	standard
6.53191	0.281584	standard
2.21795	0.511375	standard
2.45811	1.0	standard
6.53191	0.166911	standard
2.21791	0.509893	standard
2.45813	1.0	standard
6.53191	0.168364	standard
2.2179	0.512663	standard
2.45813	1.0	standard
6.53191	0.169977	standard
2.2179	0.515015	standard
2.45813	1.0	standard
6.53191	0.170802	standard
2.2179	0.517658	standard
2.45813	1.0	standard
6.53191	0.171879	standard
2.2179	0.564283	standard
2.45813	1.0	standard
6.53191	0.187933	standard
2.2179	0.643858	standard
2.45811	1.0	standard
6.53191	0.214383	standard
2.2179	0.735435	standard
2.45689	1.00012	standard
2.45936	1.00011	standard
6.53191	0.245067	standard
2.2179	0.799863	standard
2.45658	0.999786	standard
2.45967	1.0003	standard
6.53191	0.266322	standard
2.2179	0.844539	standard
2.45647	1.0002	standard
2.45979	0.999643	standard
6.53191	0.28163	standard
2.2179	0.876742	standard
2.45641	0.999146	standard
2.45984	1.00028	standard
6.53191	0.292298	standard
2.2179	0.890386	standard
2.4564	1.00085	standard
2.45986	1.00049	standard
6.53191	0.296764	standard
2.2179	0.900679	standard
2.45639	0.99878	standard
2.45987	1.00108	standard
6.53191	0.300147	standard
2.2179	0.92019	standard
2.45637	1.00059	standard
2.45988	1.00053	standard
6.53191	0.305045	standard
2.2179	0.925484	standard
2.45637	0.999237	standard
2.45989	1.00045	standard
6.53191	0.308483	standard
2.2179	0.931436	standard
2.45636	1.00034	standard
2.45989	1.00015	standard
6.53191	0.311473	standard
2.2179	0.957616	standard
2.45635	0.999533	standard
2.45991	1.00008	standard
6.53191	0.318814	standard

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