P-cymene

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01162
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
	Note 1	20,21?22,23

Sample description:

Compound	Type	Concentration
p-cymene	Solute	Saturated1
CDCl3	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	17	18	19	20	22	23	21	24	11	12	13	14	15	16
17	2.315	-14.9	-14.9	0	0	0	0	0	0	0	0	0	0	0
18	0	2.315	-14.9	0	0	0	0	0	0	0	0	0	0	0
19	0	0	2.315	0	0	0	0	0	0	0	0	0	0	0
20	0	0	0	7.103	7.618	0	2.08	0	0	0	0	0	0	0
22	0	0	0	0	7.121	2.08	0	0	0	0	0	0	0	0
23	0	0	0	0	0	7.121	7.618	0	0	0	0	0	0	0
21	0	0	0	0	0	0	7.103	0	0	0	0	0	0	0
24	0	0	0	0	0	0	0	2.868	6.933	6.933	6.933	6.933	6.933	6.933
11	0	0	0	0	0	0	0	0	1.234	-12.5	-12.5	0	0	0
12	0	0	0	0	0	0	0	0	0	1.234	-12.5	0	0	0
13	0	0	0	0	0	0	0	0	0	0	1.234	0	0	0
14	0	0	0	0	0	0	0	0	0	0	0	1.234	-12.5	-12.5
15	0	0	0	0	0	0	0	0	0	0	0	0	1.234	-12.5
16	0	0	0	0	0	0	0	0	0	0	0	0	0	1.234

Spectra

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

PPM	Amplitude	Peak Type
1.22512	0.999993	standard
1.24244	1.00028	standard
2.3147	0.977667	standard
2.81645	0.00653201	standard
2.83366	0.0320346	standard
2.851	0.0768241	standard
2.86832	0.101678	standard
2.88561	0.0754963	standard
2.90296	0.032755	standard
2.92027	0.00652489	standard
7.08973	0.078827	standard
7.09454	0.0602985	standard
7.10952	0.570762	standard
7.11553	0.567135	standard
7.13041	0.0601183	standard
7.13537	0.0791755	standard
1.14582	0.598462	standard
1.31418	0.774422	standard
2.31471	0.752649	standard
2.54249	0.0422193	standard
2.70604	0.0534572	standard
2.88309	0.0551973	standard
3.0523	0.0369321	standard
3.23054	0.0147001	standard
3.40898	0.00360212	standard
7.1125	1.0	standard
1.17479	0.670494	standard
1.28907	0.780828	standard
2.3147	0.751298	standard
2.53559	0.011869	standard
2.64653	0.0304773	standard
2.7596	0.0520783	standard
2.87539	0.061274	standard
2.99061	0.0418823	standard
3.10695	0.0171251	standard
3.22449	0.00388913	standard
7.1125	1.00001	standard
1.18967	0.703289	standard
1.2758	0.780394	standard
2.3147	0.752344	standard
2.61618	0.00807625	standard
2.70036	0.028176	standard
2.78646	0.0549541	standard
2.87285	0.0675121	standard
2.95924	0.0479821	standard
3.0461	0.019521	standard
3.13383	0.00409812	standard
7.1125	1.00002	standard
1.19464	0.715247	standard
1.27129	0.783678	standard
2.3147	0.753397	standard
2.64326	0.00742213	standard
2.71852	0.0284571	standard
2.79519	0.0554232	standard
2.87202	0.0670511	standard
2.94907	0.0488571	standard
3.02599	0.020229	standard
3.10378	0.00417312	standard
7.1125	1.00002	standard
1.19861	0.727313	standard
1.26766	0.787394	standard
2.3147	0.75808	standard
2.66523	0.007036	standard
2.73322	0.0279505	standard
2.80235	0.0562498	standard
2.87153	0.069787	standard
2.94066	0.052516	standard
3.01005	0.0197245	standard
3.07978	0.00425713	standard
7.1125	1.00002	standard
1.21634	0.886192	standard
1.25096	0.900287	standard
2.3147	0.875914	standard
2.76531	0.006582	standard
2.79983	0.0285681	standard
2.83438	0.0657347	standard
2.86904	0.0870431	standard
2.90376	0.0658934	standard
2.93838	0.0281541	standard
2.97295	0.00533937	standard
7.07264	0.0367784	standard
7.11251	1.00004	standard
7.15236	0.0367907	standard
1.22223	1.00014	standard
1.24531	0.998516	standard
2.3147	0.977728	standard
2.79932	0.00656205	standard
2.82231	0.0324816	standard
2.84545	0.0757261	standard
2.86852	0.10025	standard
2.89165	0.0758415	standard
2.91472	0.0315083	standard
2.93781	0.00652212	standard
7.08413	0.0588562	standard
7.09205	0.0548306	standard
7.11227	0.787093	standard
7.11272	0.787093	standard
7.13295	0.0548306	standard
7.14086	0.0588562	standard
1.22511	1.00018	standard
1.24244	0.999616	standard
2.3147	0.977841	standard
2.81645	0.00655301	standard
2.83366	0.0327304	standard
2.851	0.0779401	standard
2.86833	0.100502	standard
2.88567	0.0763044	standard
2.90296	0.0319895	standard
2.92027	0.00651601	standard
7.08974	0.07883	standard
7.09454	0.0603194	standard
7.10952	0.570988	standard
7.11553	0.567361	standard
7.13041	0.0601393	standard
7.13537	0.0791785	standard
1.22688	0.998137	standard
1.24074	1.00019	standard
2.3147	0.974244	standard
2.82665	0.00647213	standard
2.84047	0.0314665	standard
2.85439	0.0767558	standard
2.86822	0.0977689	standard
2.88208	0.0755633	standard
2.89597	0.0326621	standard
2.90977	0.00648964	standard
7.09294	0.0988066	standard
7.10863	0.485112	standard
7.11643	0.482063	standard
7.13205	0.0988788	standard
1.22807	0.993701	standard
1.2396	1.00014	standard
2.3147	0.971836	standard
2.83359	0.00647825	standard
2.8451	0.0319801	standard
2.85662	0.0780426	standard
2.86818	0.0983211	standard
2.87972	0.074256	standard
2.89129	0.0321022	standard
2.90284	0.00645812	standard
7.09505	0.116058	standard
7.108	0.44355	standard
7.11706	0.44124	standard
7.13002	0.117127	standard
1.2289	0.998117	standard
1.23878	1.00097	standard
2.3147	0.975736	standard
2.83844	0.00650524	standard
2.84837	0.0331087	standard
2.85824	0.0779488	standard
2.86813	0.0996551	standard
2.87803	0.0754612	standard
2.88792	0.0321975	standard
2.89778	0.00648724	standard
7.09649	0.133543	standard
7.10749	0.416594	standard
7.11751	0.416594	standard
7.1285	0.133543	standard
1.22921	0.996507	standard
1.23845	1.00012	standard
2.3147	0.975386	standard
2.84043	0.00651522	standard
2.84966	0.0329586	standard
2.8589	0.0771717	standard
2.8681	0.100956	standard
2.87734	0.0775377	standard
2.88662	0.0325066	standard
2.8958	0.00651234	standard
7.09701	0.140248	standard
7.10735	0.407325	standard
7.11764	0.40797	standard
7.12799	0.140259	standard
1.22951	0.999155	standard
1.23815	1.00014	standard
2.3147	0.975896	standard
2.84211	0.00648334	standard
2.85083	0.0330655	standard
2.85949	0.075968	standard
2.8681	0.101954	standard
2.87674	0.0770755	standard
2.88543	0.0317348	standard
2.89412	0.00646613	standard
7.0975	0.146314	standard
7.10715	0.398805	standard
7.11784	0.398805	standard
7.12749	0.146314	standard
1.23	1.0	standard
1.23769	0.999446	standard
2.3147	0.975879	standard
2.84498	0.00650531	standard
2.85272	0.0331477	standard
2.86038	0.0768025	standard
2.8681	0.0992689	standard
2.87581	0.0773495	standard
2.88355	0.0321014	standard
2.89115	0.00651241	standard
7.09832	0.158323	standard
7.10684	0.384387	standard
7.11815	0.384385	standard
7.12667	0.158194	standard
1.2302	1.0	standard
1.23749	0.998019	standard
2.3147	0.975742	standard
2.84627	0.00650947	standard
2.85351	0.0330799	standard
2.86077	0.077155	standard
2.8681	0.101689	standard
2.87541	0.0761198	standard
2.88265	0.0315437	standard
2.88996	0.0064591	standard
7.09864	0.164332	standard
7.10671	0.380375	standard
7.11828	0.378922	standard
7.12635	0.164255	standard
1.23039	0.998798	standard
1.23732	1.00043	standard
2.3147	0.97524	standard
2.84736	0.00652364	standard
2.8542	0.0331286	standard
2.86117	0.0765975	standard
2.8681	0.0997889	standard
2.87504	0.0746282	standard
2.88196	0.0324361	standard
2.88887	0.00648728	standard
7.09894	0.168536	standard
7.10661	0.37331	standard
7.11845	0.371794	standard
7.12606	0.16864	standard
1.2307	1.00001	standard
1.23699	0.997028	standard
2.3147	0.975688	standard
2.84924	0.00650966	standard
2.85549	0.0330724	standard
2.86177	0.076841	standard
2.86809	0.100735	standard
2.87442	0.0763804	standard
2.88067	0.0327827	standard
2.88699	0.00648341	standard
7.09943	0.176925	standard
7.10631	0.366118	standard
7.11868	0.366067	standard
7.12563	0.177067	standard
1.23119	1.00001	standard
1.23653	0.995775	standard
2.3147	0.974637	standard
2.85212	0.00646628	standard
2.85746	0.0322472	standard
2.86275	0.0779244	standard
2.86807	0.0999039	standard
2.87342	0.0765692	standard
2.87877	0.0326119	standard
2.88401	0.00649561	standard
7.10015	0.190407	standard
7.10598	0.350124	standard
7.11901	0.350124	standard
7.12484	0.190407	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

P-cymene

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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