Sec-butylbenzene

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01575
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
sec-butylbenzene	Solute	Saturated1
acetone	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	17	18	24	14	15	16	22	20	19	21	23
11	0.794	-12.5	-12.5	7.388	7.388	0	0	0	0	0	0	0	0	0
12	0	0.794	-12.5	7.388	7.388	0	0	0	0	0	0	0	0	0
13	0	0	0.794	7.388	7.388	0	0	0	0	0	0	0	0	0
17	0	0	0	1.595	-12.4	7.416	0	0	0	0	0	0	0	0
18	0	0	0	0	1.595	7.416	0	0	0	0	0	0	0	0
24	0	0	0	0	0	2.594	6.827	6.827	6.827	0	0	0	0	0
14	0	0	0	0	0	0	1.217	-12.5	-12.5	0	0	0	0	0
15	0	0	0	0	0	0	0	1.217	-12.5	0	0	0	0	0
16	0	0	0	0	0	0	0	0	1.217	0	0	0	0	0
22	0	0	0	0	0	0	0	0	0	7.203	7.516	1.736	0	0
20	0	0	0	0	0	0	0	0	0	0	7.279	7.973	1.817	0
19	0	0	0	0	0	0	0	0	0	0	0	7.162	7.973	1.736
21	0	0	0	0	0	0	0	0	0	0	0	0	7.279	7.516
23	0	0	0	0	0	0	0	0	0	0	0	0	0	7.203

Spectra

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

PPM	Amplitude	Peak Type
0.778688	0.480506	standard
0.79344	0.976802	standard
0.808241	0.489076	standard
1.20987	0.996644	standard
1.22353	1.00075	standard
1.5658	0.0835428	standard
1.58055	0.319027	standard
1.59535	0.472686	standard
1.61015	0.318299	standard
1.62491	0.0821599	standard
2.5593	0.0213741	standard
2.57309	0.0778781	standard
2.58776	0.153553	standard
2.60153	0.152459	standard
2.61615	0.0791655	standard
2.62992	0.0215931	standard
7.14166	0.0301745	standard
7.14533	0.0604588	standard
7.14892	0.038477	standard
7.15632	0.0442653	standard
7.16097	0.146838	standard
7.16353	0.0717241	standard
7.16547	0.0621422	standard
7.1729	0.0486771	standard
7.17656	0.0899633	standard
7.18016	0.07111	standard
7.19056	0.0709884	standard
7.19295	0.16357	standard
7.19511	0.197356	standard
7.19641	0.198822	standard
7.20616	0.177249	standard
7.20803	0.261433	standard
7.21071	0.279391	standard
7.26559	0.219754	standard
7.28013	0.299837	standard
7.29527	0.108463	standard
0.537186	0.027424	standard
0.552047	0.031168	standard
0.601627	0.0740002	standard
0.637334	0.0543912	standard
0.694445	0.0370364	standard
0.72678	0.0535041	standard
0.792714	0.323379	standard
0.948115	0.192151	standard
1.12983	0.348687	standard
1.29341	0.528985	standard
1.41813	0.149137	standard
1.46646	0.058825	standard
1.53822	0.0248951	standard
1.58433	0.0906762	standard
1.60925	0.0996177	standard
1.67196	0.032923	standard
1.70446	0.0190203	standard
1.77565	0.0763721	standard
1.84649	0.0275851	standard
1.95329	0.020256	standard
1.99235	0.015514	standard
2.20079	0.0166401	standard
2.35624	0.0446141	standard
2.38825	0.0241821	standard
2.51676	0.049531	standard
2.54834	0.0454062	standard
2.68776	0.034825	standard
2.71328	0.0405772	standard
2.86826	0.016855	standard
2.88061	0.0171011	standard
3.05756	0.00447112	standard
7.06409	0.0164081	standard
7.22664	1.0	standard
7.48573	0.00657112	standard
0.642684	0.0687754	standard
0.665344	0.138643	standard
0.681563	0.0940052	standard
0.792914	0.427743	standard
0.903337	0.265396	standard
0.918376	0.179369	standard
1.15848	0.548317	standard
1.27047	0.680941	standard
1.35751	0.0613919	standard
1.37398	0.0542392	standard
1.47371	0.176393	standard
1.49682	0.0899591	standard
1.51724	0.043361	standard
1.58968	0.13936	standard
1.60369	0.159164	standard
1.62107	0.0909383	standard
1.71786	0.120285	standard
1.74775	0.053474	standard
1.83826	0.028506	standard
1.85624	0.0259792	standard
2.32033	0.0223192	standard
2.42973	0.0586026	standard
2.54077	0.0770422	standard
2.55483	0.076404	standard
2.66784	0.0706476	standard
2.78294	0.0342061	standard
2.89896	0.00845025	standard
6.95499	0.00546613	standard
6.99045	0.008672	standard
7.03106	0.00818712	standard
7.08398	0.023186	standard
7.1246	0.0339282	standard
7.15339	0.0652231	standard
7.22576	1.0	standard
7.26631	0.197101	standard
7.32346	0.0295744	standard
7.35798	0.0216331	standard
7.41804	0.013514	standard
7.47815	0.006814	standard
0.686213	0.124935	standard
0.697818	0.219379	standard
0.792844	0.593311	standard
0.878795	0.364021	standard
1.1731	0.792932	standard
1.25777	0.916121	standard
1.41411	0.0686043	standard
1.4236	0.0651973	standard
1.50347	0.228384	standard
1.51733	0.135143	standard
1.59254	0.212278	standard
1.60023	0.240432	standard
1.68758	0.174769	standard
1.77873	0.0412448	standard
1.78875	0.0391146	standard
2.3843	0.0278349	standard
2.46871	0.0760094	standard
2.55356	0.108998	standard
2.56054	0.110648	standard
2.64725	0.106907	standard
2.73411	0.0557008	standard
2.82133	0.0135711	standard
7.01179	0.00909804	standard
7.04478	0.016043	standard
7.05978	0.013702	standard
7.11395	0.0523081	standard
7.16053	0.0867792	standard
7.18278	0.205661	standard
7.22245	1.0	standard
7.23109	0.905493	standard
7.26972	0.19436	standard
7.33188	0.0424893	standard
7.36825	0.017129	standard
7.38349	0.0303373	standard
7.42233	0.0151041	standard
0.708659	0.254797	standard
0.792777	0.663996	standard
0.870152	0.402198	standard
1.178	0.885704	standard
1.25341	1.0	standard
1.43369	0.0731895	standard
1.441	0.0708184	standard
1.51354	0.24875	standard
1.52469	0.155795	standard
1.59916	0.275141	standard
1.67739	0.196499	standard
1.7588	0.0467657	standard
1.76637	0.0450382	standard
2.40638	0.0293539	standard
2.48263	0.082432	standard
2.55857	0.122631	standard
2.56268	0.123785	standard
2.64062	0.120798	standard
2.718	0.0634451	standard
2.79567	0.015646	standard
7.03029	0.0108711	standard
7.0677	0.020808	standard
7.09973	0.020467	standard
7.12376	0.066689	standard
7.16374	0.102126	standard
7.18165	0.215548	standard
7.22234	0.941398	standard
7.23311	0.841375	standard
7.27118	0.178171	standard
7.28506	0.10008	standard
7.32319	0.0566584	standard
7.37066	0.0366894	standard
7.39037	0.012121	standard
7.40376	0.019693	standard
0.717333	0.268975	standard
0.7927	0.684484	standard
0.86305	0.405291	standard
1.18193	0.903086	standard
1.24986	1.00002	standard
1.44955	0.0725229	standard
1.45514	0.0708663	standard
1.52164	0.249122	standard
1.53079	0.164383	standard
1.59837	0.288545	standard
1.66924	0.202135	standard
1.7427	0.04823	standard
1.74862	0.0470462	standard
2.42432	0.0285773	standard
2.49391	0.0824036	standard
2.56417	0.127867	standard
2.63548	0.12316	standard
2.70525	0.0665299	standard
2.77516	0.0162799	standard
7.04496	0.0112834	standard
7.07163	0.0192314	standard
7.07929	0.0250736	standard
7.10451	0.020754	standard
7.13157	0.0746903	standard
7.14545	0.0534582	standard
7.16656	0.116522	standard
7.18075	0.203734	standard
7.22201	0.801083	standard
7.2346	0.738656	standard
7.26883	0.151744	standard
7.27532	0.145658	standard
7.28508	0.101451	standard
7.31626	0.0683732	standard
7.3618	0.038967	standard
7.38924	0.0225396	standard
0.755942	0.375693	standard
0.79277	0.872984	standard
0.829554	0.45361	standard
1.19947	0.977661	standard
1.23357	1.0	standard
1.52234	0.0814342	standard
1.55858	0.277627	standard
1.59592	0.3864	standard
1.63249	0.250397	standard
1.66991	0.0668388	standard
2.50761	0.0240744	standard
2.54223	0.0776394	standard
2.57817	0.14279	standard
2.61318	0.143526	standard
2.64918	0.0775843	standard
2.68388	0.0201402	standard
7.10767	0.0195393	standard
7.11876	0.0410757	standard
7.1301	0.0309451	standard
7.13659	0.030534	standard
7.15442	0.117978	standard
7.16097	0.0685884	standard
7.17403	0.118217	standard
7.18539	0.237315	standard
7.1935	0.131452	standard
7.19938	0.176005	standard
7.21472	0.345764	standard
7.22113	0.307816	standard
7.24783	0.277025	standard
7.2518	0.291591	standard
7.28161	0.216721	standard
7.28924	0.204647	standard
7.31946	0.0681001	standard
7.32757	0.0517546	standard
0.768596	0.431895	standard
0.793208	0.94359	standard
0.817785	0.476274	standard
1.20531	0.997686	standard
1.22802	1.0	standard
1.54637	0.0835419	standard
1.57087	0.301578	standard
1.59556	0.433447	standard
1.62016	0.288214	standard
1.64489	0.0760763	standard
2.53619	0.0221481	standard
2.5592	0.0774261	standard
2.58342	0.149778	standard
2.60653	0.150235	standard
2.63078	0.0789844	standard
2.65382	0.0214551	standard
7.127	0.0246763	standard
7.13353	0.0509194	standard
7.1402	0.0334034	standard
7.14912	0.0350164	standard
7.15876	0.133713	standard
7.16272	0.0704515	standard
7.16783	0.0635325	standard
7.1774	0.0595424	standard
7.18511	0.201665	standard
7.19063	0.269421	standard
7.20721	0.191868	standard
7.2107	0.294657	standard
7.21566	0.297782	standard
7.25664	0.227942	standard
7.25871	0.250327	standard
7.28031	0.266998	standard
7.28368	0.246539	standard
7.30568	0.085835	standard
7.3096	0.0818059	standard
0.774927	0.459367	standard
0.793373	0.968018	standard
0.811828	0.485868	standard
1.20818	0.999271	standard
1.22524	1.0	standard
1.55846	0.0833657	standard
1.57695	0.314122	standard
1.59541	0.459659	standard
1.61387	0.305892	standard
1.6324	0.0807575	standard
2.55066	0.0215958	standard
2.56789	0.0784673	standard
2.58613	0.153308	standard
2.60338	0.153163	standard
2.62159	0.0795103	standard
2.63884	0.0216141	standard
7.13631	0.0279188	standard
7.14097	0.0565453	standard
7.14564	0.0367991	standard
7.15391	0.0399166	standard
7.16025	0.142014	standard
7.16336	0.0713852	standard
7.16629	0.0617832	standard
7.17481	0.0493063	standard
7.17975	0.0885956	standard
7.18421	0.0946646	standard
7.18684	0.0785253	standard
7.19017	0.153871	standard
7.19463	0.200122	standard
7.20668	0.185539	standard
7.20906	0.275313	standard
7.21256	0.284305	standard
7.26276	0.230587	standard
7.28039	0.279798	standard
7.29927	0.0974408	standard
7.30115	0.0932517	standard
0.778687	0.480573	standard
0.79344	0.976031	standard
0.80822	0.488403	standard
1.20987	0.996401	standard
1.22353	1.00075	standard
1.5658	0.0836604	standard
1.58055	0.318825	standard
1.59535	0.472614	standard
1.61014	0.314956	standard
1.62491	0.0820819	standard
2.5593	0.0215861	standard
2.57308	0.078265	standard
2.58776	0.153947	standard
2.60152	0.15294	standard
2.61615	0.0792258	standard
2.62992	0.0214261	standard
7.14176	0.0303961	standard
7.14533	0.0605353	standard
7.14892	0.0384793	standard
7.15632	0.0442511	standard
7.16097	0.146798	standard
7.16353	0.0716911	standard
7.16547	0.0621158	standard
7.1729	0.0486602	standard
7.17656	0.0899263	standard
7.18016	0.071077	standard
7.19056	0.070958	standard
7.19295	0.163521	standard
7.1951	0.197283	standard
7.19641	0.198752	standard
7.20616	0.177159	standard
7.20803	0.261313	standard
7.21071	0.279272	standard
7.26559	0.219646	standard
7.28013	0.299725	standard
7.29527	0.108428	standard
0.781185	0.485941	standard
0.793483	0.985416	standard
0.805781	0.48917	standard
1.21103	1.00101	standard
1.22239	1.00068	standard
1.57071	0.0842833	standard
1.583	0.320375	standard
1.5953	0.478411	standard
1.60763	0.32453	standard
1.61995	0.0815743	standard
2.56515	0.0216071	standard
2.57665	0.078746	standard
2.58882	0.153536	standard
2.60032	0.154369	standard
2.61248	0.0792778	standard
2.62397	0.0215251	standard
7.14522	0.0320385	standard
7.14821	0.0631906	standard
7.1512	0.0395569	standard
7.15778	0.0494881	standard
7.15919	0.0611106	standard
7.16132	0.14844	standard
7.16361	0.0721402	standard
7.16483	0.0644547	standard
7.1714	0.0482633	standard
7.1744	0.0910374	standard
7.17738	0.0642266	standard
7.19472	0.171607	standard
7.19644	0.204176	standard
7.19757	0.202643	standard
7.20588	0.17615	standard
7.20728	0.254105	standard
7.20942	0.270098	standard
7.26745	0.214042	standard
7.27987	0.306083	standard
7.29263	0.119491	standard
0.78296	0.491353	standard
0.793533	0.993429	standard
0.804075	0.489469	standard
1.21185	1.0	standard
1.2216	0.996544	standard
1.57418	0.0827912	standard
1.58473	0.320192	standard
1.5953	0.483425	standard
1.60587	0.327664	standard
1.61643	0.0829921	standard
2.56932	0.0215361	standard
2.57917	0.0800182	standard
2.58958	0.154179	standard
2.59946	0.152872	standard
2.60992	0.077917	standard
2.6197	0.0215391	standard
7.1478	0.0334468	standard
7.15029	0.0651029	standard
7.15279	0.0403853	standard
7.1596	0.062017	standard
7.16157	0.150051	standard
7.16367	0.0732917	standard
7.17031	0.0480276	standard
7.17281	0.0917161	standard
7.1753	0.0602691	standard
7.19595	0.177314	standard
7.19737	0.207667	standard
7.19837	0.203384	standard
7.2055	0.172034	standard
7.20669	0.244674	standard
7.2085	0.265856	standard
7.26895	0.214731	standard
7.27971	0.308777	standard
7.2908	0.128062	standard
0.783664	0.494301	standard
0.793533	0.991246	standard
0.803392	0.491242	standard
1.21217	0.994997	standard
1.22127	1.0	standard
1.57557	0.0824761	standard
1.58542	0.326853	standard
1.59527	0.481244	standard
1.60512	0.328375	standard
1.61499	0.0841824	standard
2.571	0.0214631	standard
2.58015	0.0782261	standard
2.58988	0.155202	standard
2.5991	0.153463	standard
2.60883	0.0791753	standard
2.61801	0.0215171	standard
7.14879	0.034045	standard
7.15108	0.065717	standard
7.15349	0.0404258	standard
7.15979	0.0624592	standard
7.16164	0.151718	standard
7.16357	0.074146	standard
7.16981	0.0476561	standard
7.17216	0.0920641	standard
7.17451	0.0585725	standard
7.19644	0.179693	standard
7.19774	0.21051	standard
7.19867	0.204759	standard
7.20643	0.243481	standard
7.20819	0.265902	standard
7.26955	0.214867	standard
7.2796	0.306487	standard
7.28995	0.133301	standard
0.784259	0.493702	standard
0.793533	0.990424	standard
0.802806	0.493912	standard
1.21245	0.99962	standard
1.22098	1.0	standard
1.57681	0.0841232	standard
1.58603	0.327536	standard
1.59526	0.486054	standard
1.60449	0.322555	standard
1.61375	0.0823041	standard
2.57239	0.0215041	standard
2.58105	0.0796093	standard
2.59018	0.153824	standard
2.5988	0.154741	standard
2.60794	0.0788926	standard
2.61653	0.0215111	standard
7.14968	0.0345616	standard
7.15183	0.0669807	standard
7.15398	0.0410314	standard
7.15998	0.0638768	standard
7.16169	0.150701	standard
7.1636	0.0740001	standard
7.16941	0.0478326	standard
7.17156	0.0911559	standard
7.17372	0.0576655	standard
7.19689	0.183524	standard
7.19801	0.21006	standard
7.19899	0.202522	standard
7.20624	0.243468	standard
7.20785	0.262883	standard
7.27016	0.212157	standard
7.27957	0.307733	standard
7.28927	0.131846	standard
0.78535	0.492704	standard
0.793533	0.988904	standard
0.801727	0.495235	standard
1.21294	1.0	standard
1.2205	0.992344	standard
1.57879	0.0840131	standard
1.58702	0.327073	standard
1.59527	0.486856	standard
1.60346	0.328887	standard
1.61172	0.0839403	standard
2.57487	0.0215131	standard
2.58252	0.0786939	standard
2.59067	0.154668	standard
2.5983	0.154061	standard
2.60643	0.0792703	standard
2.61415	0.0215111	standard
7.15106	0.035172	standard
7.15302	0.0680836	standard
7.15498	0.0413378	standard
7.16012	0.0646435	standard
7.16179	0.153792	standard
7.1635	0.0737081	standard
7.16861	0.0473484	standard
7.17057	0.0888795	standard
7.17253	0.0554456	standard
7.19764	0.189279	standard
7.19858	0.21515	standard
7.19943	0.205981	standard
7.20595	0.241279	standard
7.20722	0.261916	standard
7.27106	0.208364	standard
7.27949	0.307793	standard
7.28811	0.144487	standard
0.785747	0.491138	standard
0.793533	0.987979	standard
0.801319	0.491199	standard
1.21314	1.0	standard
1.22031	0.991804	standard
1.57968	0.0837508	standard
1.58747	0.32338	standard
1.59526	0.491003	standard
1.60305	0.329814	standard
1.61083	0.0839101	standard
2.57586	0.0215031	standard
2.58318	0.0800198	standard
2.59087	0.153851	standard
2.5981	0.152912	standard
2.60576	0.0801065	standard
2.61306	0.0215191	standard
7.15165	0.0354954	standard
7.15351	0.0685836	standard
7.15537	0.041492	standard
7.16018	0.0660927	standard
7.16184	0.150205	standard
7.16354	0.0752884	standard
7.16831	0.0472024	standard
7.17017	0.0879174	standard
7.17203	0.0546243	standard
7.19794	0.191887	standard
7.19878	0.214641	standard
7.19964	0.203359	standard
7.20574	0.23709	standard
7.20701	0.254431	standard
7.27147	0.209309	standard
7.27952	0.311347	standard
7.28762	0.145796	standard
0.786143	0.490102	standard
0.793533	0.986534	standard
0.800922	0.490464	standard
1.21334	1.0	standard
1.22016	0.991224	standard
1.58048	0.0838526	standard
1.58781	0.326231	standard
1.59524	0.494613	standard
1.60266	0.329242	standard
1.61003	0.0838421	standard
2.57685	0.0215291	standard
2.5837	0.0776734	standard
2.59102	0.156218	standard
2.59793	0.155138	standard
2.60525	0.0790229	standard
2.61216	0.0215211	standard
7.15225	0.0362167	standard
7.15396	0.068795	standard
7.15567	0.0419867	standard
7.16024	0.0684288	standard
7.16189	0.154189	standard
7.1634	0.0750593	standard
7.16801	0.0468482	standard
7.16983	0.0893797	standard
7.17154	0.0543496	standard
7.19811	0.188391	standard
7.19904	0.213462	standard
7.19979	0.208125	standard
7.20565	0.235993	standard
7.20681	0.257092	standard
7.27187	0.207187	standard
7.27946	0.304869	standard
7.28722	0.146446	standard
0.786838	0.48755	standard
0.793533	0.983251	standard
0.80025	0.496369	standard
1.21364	1.0	standard
1.21981	0.988466	standard
1.58177	0.0834773	standard
1.5885	0.328883	standard
1.59523	0.494514	standard
1.60196	0.327679	standard
1.6087	0.0847011	standard
2.57844	0.0214211	standard
2.5847	0.0797557	standard
2.59131	0.156004	standard
2.59758	0.152395	standard
2.60427	0.0786917	standard
2.61048	0.0214871	standard
7.15314	0.0366999	standard
7.1547	0.0701716	standard
7.15627	0.042196	standard
7.16048	0.0678999	standard
7.16189	0.153666	standard
7.16346	0.0797234	standard
7.16751	0.0468312	standard
7.16913	0.0879802	standard
7.17075	0.0526985	standard
7.19862	0.194745	standard
7.19934	0.216808	standard
7.2001	0.206383	standard
7.20539	0.235724	standard
7.2065	0.257116	standard
7.27248	0.207391	standard
7.27941	0.313226	standard
7.28641	0.147315	standard
0.787907	0.494086	standard
0.793582	0.999609	standard
0.799258	0.494324	standard
1.21413	1.0	standard
1.21939	0.999733	standard
1.58385	0.0829857	standard
1.58955	0.334335	standard
1.59523	0.492365	standard
1.60089	0.327275	standard
1.60661	0.0849051	standard
2.58092	0.0215271	standard
2.58618	0.0776152	standard
2.5918	0.154919	standard
2.59712	0.156837	standard
2.6027	0.079608	standard
2.608	0.0215231	standard
7.15452	0.0371998	standard
7.15589	0.0710925	standard
7.15726	0.0422773	standard
7.16077	0.0694506	standard
7.16199	0.153838	standard
7.16334	0.0810359	standard
7.16682	0.0468909	standard
7.16814	0.0862742	standard
7.16946	0.0514081	standard
7.1993	0.195324	standard
7.19994	0.220879	standard
7.20053	0.209666	standard
7.205	0.230534	standard
7.20588	0.242903	standard
7.20626	0.235755	standard
7.27347	0.200861	standard
7.27938	0.308362	standard
7.28531	0.151685	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Sec-butylbenzene

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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