Isoprene

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01165
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
	Note 1	methanol 4.9009,3.3051

Sample description:

Compound	Type	Concentration
Isoprene	Solute	100mM
methanol	Solvent	100%
TMS	Reference	0.05mM

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	8	9	13	6	7
10	1.832	-14.9	-14.9	1.028	1.028	0	0	0
11	0	1.832	-14.9	1.028	1.071	0	0	0
12	0	0	1.832	1.071	1.071	0	0	0
8	0	0	0	4.964	2.1	0	0	0
9	0	0	0	0	4.991	0	0	0
13	0	0	0	0	0	6.453	17.487	10.61
6	0	0	0	0	0	0	5.183	1.01
7	0	0	0	0	0	0	0	5.052

Spectra

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

PPM	Amplitude	Peak Type
1.83231	1.00053	standard
4.96496	0.23101	standard
4.98973	0.232176	standard
5.04065	0.176015	standard
5.04173	0.176125	standard
5.06187	0.175829	standard
5.06295	0.175685	standard
5.16494	0.17618	standard
5.16571	0.176207	standard
5.19974	0.176826	standard
5.20082	0.176786	standard
6.42548	0.124679	standard
6.44671	0.126175	standard
6.46049	0.122935	standard
6.48172	0.121396	standard
1.83221	1.0	standard
4.89165	0.251937	standard
4.96317	0.68105	standard
5.15198	0.171157	standard
5.18035	0.225975	standard
5.35131	0.248535	standard
6.1563	0.19523	standard
6.41341	0.105049	standard
6.59065	0.0769501	standard
6.8481	0.070991	standard
1.83226	1.0	standard
4.97174	0.660135	standard
5.14043	0.20963	standard
5.30479	0.221355	standard
6.24279	0.169744	standard
6.41597	0.129263	standard
6.53466	0.104966	standard
6.70776	0.085088	standard
1.83231	1.00001	standard
4.9776	0.659484	standard
5.05987	0.169151	standard
5.06962	0.170478	standard
5.11911	0.206429	standard
5.27807	0.209884	standard
6.29079	0.157297	standard
6.42182	0.1301	standard
6.50967	0.111168	standard
6.64061	0.0936341	standard
1.83231	1.00002	standard
4.97981	0.582996	standard
5.08434	0.188994	standard
5.10292	0.210094	standard
5.11146	0.212223	standard
5.26861	0.205832	standard
6.30755	0.152882	standard
6.4242	0.130072	standard
6.50204	0.112592	standard
6.61869	0.096594	standard
1.83232	1.00002	standard
4.97808	0.501794	standard
4.98862	0.500608	standard
5.09637	0.307142	standard
5.26084	0.202705	standard
6.32114	0.149549	standard
6.42638	0.129835	standard
6.49619	0.114069	standard
6.60133	0.099087	standard
1.83231	1.00008	standard
4.96607	0.260787	standard
4.96998	0.248314	standard
4.98476	0.248704	standard
4.98863	0.26202	standard
5.02356	0.178415	standard
5.0262	0.178714	standard
5.07936	0.185999	standard
5.13645	0.164973	standard
5.139	0.16367	standard
5.22378	0.188526	standard
6.38511	0.135067	standard
6.43798	0.127192	standard
6.47249	0.119472	standard
6.52546	0.110351	standard
1.83231	1.00019	standard
4.96545	0.242183	standard
4.98925	0.242628	standard
5.03327	0.178493	standard
5.0348	0.178995	standard
5.06865	0.179626	standard
5.07015	0.180815	standard
5.15243	0.169511	standard
5.15395	0.169137	standard
5.21068	0.184928	standard
5.21212	0.18332	standard
6.40733	0.129603	standard
6.44264	0.128313	standard
6.46565	0.119903	standard
6.50096	0.116819	standard
1.83231	1.00034	standard
4.96512	0.234531	standard
4.98951	0.234345	standard
5.03802	0.179909	standard
5.03901	0.17997	standard
5.06453	0.17916	standard
5.0655	0.179448	standard
5.16037	0.173037	standard
5.16133	0.173492	standard
5.20401	0.182563	standard
5.20495	0.181869	standard
6.41864	0.126032	standard
6.44512	0.126564	standard
6.46238	0.120124	standard
6.48886	0.12002	standard
1.83231	1.00053	standard
4.96496	0.230989	standard
4.98973	0.232226	standard
5.04065	0.176007	standard
5.04173	0.176117	standard
5.06187	0.175821	standard
5.06295	0.175677	standard
5.16494	0.176173	standard
5.16571	0.1762	standard
5.19974	0.176819	standard
5.20082	0.176778	standard
6.42548	0.124692	standard
6.44671	0.126187	standard
6.46049	0.122947	standard
6.48172	0.12141	standard
1.83231	1.00075	standard
4.96355	0.21493	standard
4.9648	0.228489	standard
4.98984	0.22845	standard
4.99114	0.214116	standard
5.0426	0.177272	standard
5.04336	0.177374	standard
5.06024	0.177205	standard
5.061	0.177086	standard
5.16797	0.175008	standard
5.16872	0.175035	standard
5.19703	0.176998	standard
5.19778	0.17697	standard
6.43004	0.123173	standard
6.4477	0.124694	standard
6.4592	0.123319	standard
6.47686	0.12178	standard
1.83231	1.00103	standard
4.96356	0.217178	standard
4.96471	0.229072	standard
4.98995	0.22927	standard
4.99103	0.217503	standard
5.04388	0.176199	standard
5.04465	0.176327	standard
5.05905	0.176221	standard
5.05982	0.176082	standard
5.17004	0.175061	standard
5.17081	0.17509	standard
5.19504	0.175066	standard
5.19581	0.175036	standard
6.43332	0.123487	standard
6.44849	0.125058	standard
6.45831	0.125058	standard
6.47349	0.123487	standard
1.83231	1.00118	standard
4.96362	0.217511	standard
4.96469	0.228897	standard
4.99	0.226494	standard
4.9911	0.216167	standard
5.04445	0.176367	standard
5.04517	0.176498	standard
5.05874	0.182622	standard
5.0591	0.182513	standard
5.17091	0.175266	standard
5.17163	0.175295	standard
5.19422	0.175276	standard
5.19494	0.175246	standard
6.43471	0.123618	standard
6.44879	0.12517	standard
6.45801	0.12517	standard
6.4721	0.123618	standard
1.83231	1.00133	standard
4.96357	0.215605	standard
4.96465	0.225588	standard
4.99004	0.228825	standard
4.99099	0.218723	standard
5.04494	0.176722	standard
5.04557	0.176848	standard
5.05838	0.183541	standard
5.05855	0.183505	standard
5.1717	0.175654	standard
5.17233	0.175682	standard
5.19352	0.175666	standard
5.19415	0.175637	standard
6.4358	0.123341	standard
6.44909	0.124901	standard
6.45772	0.124909	standard
6.47091	0.123354	standard
1.83231	1.00163	standard
4.96365	0.213439	standard
4.9646	0.223047	standard
4.99009	0.225997	standard
4.99091	0.217129	standard
5.04577	0.179092	standard
5.04615	0.179248	standard
5.05755	0.179199	standard
5.05793	0.179039	standard
5.17291	0.171002	standard
5.17359	0.171037	standard
5.19246	0.17808	standard
5.19283	0.17806	standard
6.43778	0.122214	standard
6.44958	0.123775	standard
6.45722	0.123784	standard
6.46892	0.122229	standard
1.83231	1.00185	standard
4.96368	0.215427	standard
4.9646	0.22521	standard
4.99014	0.228207	standard
4.99096	0.220023	standard
5.04636	0.185377	standard
5.05718	0.177121	standard
5.05772	0.176986	standard
5.17353	0.17603	standard
5.17407	0.176059	standard
5.19188	0.176049	standard
5.19242	0.17602	standard
6.43857	0.123945	standard
6.44968	0.12552	standard
6.45692	0.12551	standard
6.46813	0.123929	standard
1.83231	1.002	standard
4.96381	0.219085	standard
4.96448	0.226325	standard
4.99012	0.222378	standard
4.99101	0.215094	standard
5.04642	0.178865	standard
5.04677	0.178955	standard
5.05703	0.178919	standard
5.05738	0.178826	standard
5.17407	0.177875	standard
5.17442	0.177894	standard
5.19153	0.177886	standard
5.19188	0.177867	standard
6.43927	0.122641	standard
6.44988	0.124176	standard
6.45682	0.124186	standard
6.46734	0.122658	standard
1.83231	1.00237	standard
4.9637	0.215628	standard
4.9645	0.221977	standard
4.99011	0.223952	standard
4.99091	0.213941	standard
5.04691	0.179574	standard
5.04718	0.179649	standard
5.05652	0.179622	standard
5.05679	0.179546	standard
5.17475	0.170124	standard
5.17533	0.17016	standard
5.19083	0.178602	standard
5.19109	0.178585	standard
6.44056	0.122568	standard
6.45018	0.124131	standard
6.45643	0.124131	standard
6.46605	0.122568	standard
1.83231	1.00332	standard
4.96379	0.221797	standard
4.96442	0.227738	standard
4.99022	0.229292	standard
4.99081	0.222445	standard
5.04761	0.178568	standard
5.04796	0.178691	standard
5.05596	0.190413	standard
5.17628	0.189449	standard
5.18954	0.177658	standard
5.1899	0.177631	standard
6.44254	0.124765	standard
6.45068	0.126377	standard
6.45593	0.126377	standard
6.46406	0.124765	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Isoprene

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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