Hydrocinnamic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00814
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
	Note 1	17,18?19.20
	Note 2	benzene @7.1574 (causes large RMSD)
	Note 3	deleted benzene peak using water region deletion (7.13,7.2)

Sample description:

Compound	Type	Concentration
hydrocinnamic acid	Solute	Saturated1
benzene	Solvent	100%
TMS	Reference	10mM

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	15	16	14	17	18	19	20
12	7.019	7.646	1.032	1.057	7.558	0	0	0	0
13	0	7.083	7.511	0	0	0	0	0	0
15	0	0	6.927	0	0	0	0	0	0
16	0	0	0	6.928	7.314	0	0	0	0
14	0	0	0	0	7.085	0	0	0	0
17	0	0	0	0	0	2.667	-12.4	7.838	7.838
18	0	0	0	0	0	0	2.667	7.838	7.838
19	0	0	0	0	0	0	0	2.287	-12.4
20	0	0	0	0	0	0	0	0	2.276

Spectra

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

PPM	Amplitude	Peak Type
2.23966	0.0192143	standard
2.26614	0.370079	standard
2.28133	0.812125	standard
2.29689	0.491161	standard
2.32242	0.0229105	standard
2.65186	0.557776	standard
2.66748	1.00009	standard
2.68315	0.479082	standard
6.91967	0.787733	standard
6.93416	0.937607	standard
7.00209	0.147847	standard
7.01703	0.399098	standard
7.03182	0.327596	standard
7.07067	0.636188	standard
7.08535	0.884302	standard
7.10024	0.355728	standard
2.00708	0.0342171	standard
2.11479	0.0712821	standard
2.27964	0.23941	standard
2.41558	0.30413	standard
2.53311	0.304243	standard
2.66922	0.23829	standard
2.83409	0.0712371	standard
2.94191	0.0342501	standard
6.80353	0.0749861	standard
7.01703	1.0	standard
2.11375	0.074707	standard
2.15963	0.0994924	standard
2.21998	0.128116	standard
2.27856	0.333114	standard
2.38681	0.348626	standard
2.56179	0.347569	standard
2.67028	0.332549	standard
2.72861	0.12846	standard
2.78931	0.099549	standard
2.83489	0.0748412	standard
6.85233	0.145386	standard
6.98065	0.744754	standard
7.02573	1.0	standard
2.16379	0.125311	standard
2.1869	0.144665	standard
2.27868	0.438701	standard
2.36531	0.407763	standard
2.58329	0.404206	standard
2.67023	0.438732	standard
2.76215	0.145044	standard
2.78475	0.125963	standard
6.87994	0.214124	standard
6.9701	0.649067	standard
7.03829	1.0	standard
7.11007	0.292825	standard
2.18031	0.144232	standard
2.19626	0.159564	standard
2.27868	0.465375	standard
2.35735	0.412389	standard
2.59135	0.408453	standard
2.67019	0.465437	standard
2.75279	0.16022	standard
2.76803	0.145303	standard
6.88611	0.244569	standard
6.96277	0.590059	standard
6.98427	0.507887	standard
7.04197	1.0	standard
7.1069	0.330803	standard
2.20382	0.172299	standard
2.27864	0.485888	standard
2.35075	0.413133	standard
2.59794	0.407896	standard
2.67024	0.486339	standard
2.7454	0.173555	standard
6.8899	0.267881	standard
6.9583	0.573191	standard
6.99142	0.413318	standard
7.04403	1.0	standard
7.10268	0.358219	standard
7.15128	0.0928462	standard
2.24092	0.35055	standard
2.2799	0.838673	standard
2.31858	0.562318	standard
2.63021	0.549935	standard
2.669	0.853729	standard
2.70796	0.365489	standard
6.90767	0.558984	standard
6.94089	0.833394	standard
6.98915	0.119934	standard
7.00986	0.302904	standard
7.05569	1.00001	standard
7.09025	0.682085	standard
7.12353	0.183293	standard
2.21319	0.0138821	standard
2.2548	0.416836	standard
2.28079	0.956057	standard
2.30678	0.603223	standard
2.34691	0.0178231	standard
2.64206	0.594345	standard
2.66806	1.00008	standard
2.69407	0.456559	standard
6.9143	0.728009	standard
6.93778	0.968377	standard
6.98995	0.128105	standard
7.01437	0.377222	standard
7.03814	0.434375	standard
7.06342	0.831775	standard
7.08719	0.857707	standard
7.11149	0.283262	standard
2.22968	0.0161991	standard
2.26175	0.400346	standard
2.28116	0.899841	standard
2.30068	0.554495	standard
2.33175	0.0199121	standard
2.64815	0.571208	standard
2.66768	1.00007	standard
2.68721	0.470796	standard
6.91769	0.765538	standard
6.93565	0.95187	standard
6.99762	0.137122	standard
7.01618	0.393543	standard
7.03439	0.364041	standard
7.06778	0.709727	standard
7.08592	0.884413	standard
7.10443	0.332017	standard
2.23967	0.0192135	standard
2.26614	0.370022	standard
2.28133	0.812026	standard
2.29689	0.4911	standard
2.32242	0.0229095	standard
2.65186	0.557752	standard
2.66748	1.00009	standard
2.68315	0.479081	standard
6.91967	0.787679	standard
6.93416	0.9375	standard
7.00209	0.147801	standard
7.01705	0.400078	standard
7.03182	0.327552	standard
7.07067	0.636075	standard
7.08535	0.884295	standard
7.1002	0.359685	standard
2.24631	0.0227501	standard
2.26741	0.326974	standard
2.26951	0.338358	standard
2.28097	0.695288	standard
2.28195	0.696714	standard
2.29409	0.417131	standard
2.31616	0.0265151	standard
2.65439	0.548919	standard
2.66741	1.0	standard
2.68043	0.483707	standard
6.92094	0.801989	standard
6.93314	0.93215	standard
7.00502	0.156409	standard
7.01754	0.404426	standard
7.02993	0.307125	standard
7.07276	0.576274	standard
7.085	0.86959	standard
7.0974	0.368165	standard
2.25092	0.0264851	standard
2.26276	0.0735095	standard
2.26885	0.297007	standard
2.27186	0.319567	standard
2.28018	0.607501	standard
2.28274	0.610208	standard
2.29141	0.365297	standard
2.29367	0.347992	standard
2.30014	0.0775296	standard
2.31164	0.0304247	standard
2.65617	0.546407	standard
2.66736	1.00063	standard
2.67855	0.490214	standard
6.9219	0.810914	standard
6.93233	0.919052	standard
7.00708	0.164393	standard
7.01782	0.40685	standard
7.02852	0.292217	standard
7.07435	0.532368	standard
7.08477	0.840113	standard
7.09544	0.369808	standard
2.25279	0.0284145	standard
2.26368	0.0758729	standard
2.26946	0.284742	standard
2.27284	0.315694	standard
2.28003	0.581673	standard
2.28293	0.581983	standard
2.2905	0.35164	standard
2.29322	0.327445	standard
2.29928	0.0800298	standard
2.30987	0.0323954	standard
2.65691	0.545297	standard
2.66734	1.00018	standard
2.67776	0.490931	standard
6.92223	0.808578	standard
6.93204	0.916973	standard
7.00793	0.167144	standard
7.01791	0.404763	standard
7.02793	0.286533	standard
7.07516	0.511317	standard
7.08468	0.825123	standard
7.09466	0.368824	standard
2.25447	0.0304046	standard
2.26459	0.079015	standard
2.27001	0.276422	standard
2.27356	0.314765	standard
2.27986	0.554359	standard
2.28315	0.556869	standard
2.28975	0.3456	standard
2.29269	0.314205	standard
2.29844	0.082643	standard
2.30839	0.0342508	standard
2.65756	0.540069	standard
2.66731	1.0	standard
2.67711	0.492988	standard
6.92257	0.807749	standard
6.93172	0.910362	standard
7.00868	0.170054	standard
7.018	0.405718	standard
7.02738	0.282309	standard
7.07585	0.49242	standard
7.08453	0.800781	standard
7.09394	0.366063	standard
2.25713	0.0343779	standard
2.26601	0.0847954	standard
2.27095	0.262616	standard
2.27484	0.316168	standard
2.27964	0.525028	standard
2.28341	0.525192	standard
2.28844	0.336468	standard
2.29199	0.288351	standard
2.29705	0.0887412	standard
2.30583	0.0382837	standard
2.6586	0.538811	standard
2.66729	1.00029	standard
2.67602	0.49489	standard
6.9231	0.800038	standard
6.93126	0.903794	standard
7.00978	0.173646	standard
7.01818	0.410548	standard
7.02652	0.277551	standard
7.07578	0.457063	standard
7.07695	0.463867	standard
7.08422	0.768303	standard
7.09261	0.357195	standard
2.25821	0.0362817	standard
2.26667	0.0882856	standard
2.27133	0.257405	standard
2.27533	0.314554	standard
2.27957	0.51526	standard
2.28353	0.514668	standard
2.28784	0.332629	standard
2.29162	0.279838	standard
2.29638	0.0920113	standard
2.30474	0.0401954	standard
2.65904	0.538834	standard
2.66726	1.00121	standard
2.67553	0.495315	standard
6.92331	0.796009	standard
6.93106	0.892439	standard
7.01029	0.175063	standard
7.01823	0.408942	standard
7.02611	0.273293	standard
7.07609	0.442595	standard
7.07741	0.451034	standard
7.08411	0.751615	standard
7.08499	0.746197	standard
7.09203	0.35213	standard
2.2592	0.0404222	standard
2.26725	0.0921029	standard
2.27161	0.252402	standard
2.27584	0.314344	standard
2.27951	0.506365	standard
2.2836	0.509209	standard
2.28732	0.329004	standard
2.29134	0.272403	standard
2.29587	0.0953383	standard
2.30376	0.0422034	standard
2.65944	0.537656	standard
2.66726	1.00134	standard
2.67508	0.502897	standard
6.92355	0.795563	standard
6.93088	0.886494	standard
7.01073	0.177166	standard
7.01827	0.41004	standard
7.02583	0.270064	standard
7.07641	0.433022	standard
7.0778	0.442496	standard
7.08399	0.735567	standard
7.08508	0.73067	standard
7.09155	0.349976	standard
2.26098	0.0434195	standard
2.2682	0.0985335	standard
2.27219	0.245036	standard
2.27686	0.329547	standard
2.27932	0.501075	standard
2.28383	0.499234	standard
2.28642	0.326001	standard
2.29086	0.261251	standard
2.2949	0.102347	standard
2.30208	0.0447109	standard
2.66013	0.526523	standard
2.66726	1.00162	standard
2.67439	0.50864	standard
6.92389	0.782834	standard
6.93053	0.878324	standard
7.01153	0.182897	standard
7.01835	0.413167	standard
7.02518	0.268074	standard
7.07696	0.41112	standard
7.07849	0.424236	standard
7.08383	0.708121	standard
7.08514	0.702916	standard
7.09073	0.342988	standard
7.0918	0.333622	standard
2.26355	0.0508117	standard
2.26959	0.110794	standard
2.27307	0.234283	standard
2.27888	0.554712	standard
2.28425	0.542824	standard
2.29008	0.246787	standard
2.29356	0.114403	standard
2.29961	0.0519154	standard
2.66122	0.52543	standard
2.66726	1.00225	standard
2.6733	0.510286	standard
6.92443	0.749172	standard
6.93006	0.836203	standard
7.01258	0.185096	standard
7.01844	0.415746	standard
7.02425	0.261305	standard
7.07784	0.382169	standard
7.07953	0.399959	standard
7.08367	0.674082	standard
7.08514	0.668289	standard
7.0895	0.332025	standard
7.09086	0.317796	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Hydrocinnamic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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