Dihydroconiferyl-alcohol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01540
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
	Note 1	DMSO
	Note 2	contaminant3.4 ppm

Sample description:

Compound	Type	Concentration
dihydroconiferyl alcohol	Solute	Saturated1
DMSO	Solvent	100%
TMS	Reference	0.01%

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	22	21	25	19	20	17	18	23	24
14	3.736	-11.5	-11.5	0	0	0	0	0	0	0	0	0
15	0	3.736	-11.5	0	0	0	0	0	0	0	0	0
16	0	0	3.736	0	0	0	0	0	0	0	0	0
22	0	0	0	6.651	7.9	0	0	0	0	0	0	0
21	0	0	0	0	6.557	2.003	0	0	0	0	0	0
25	0	0	0	0	0	6.729	0	0	0	0	0	0
19	0	0	0	0	0	0	2.487	-12.4	9.002	2.08	0	0
20	0	0	0	0	0	0	0	2.487	10.126	8.864	0	0
17	0	0	0	0	0	0	0	0	1.666	-12.4	5.579	10.753
18	0	0	0	0	0	0	0	0	0	1.666	2.285	5.599
23	0	0	0	0	0	0	0	0	0	0	4.416	-12.4
24	0	0	0	0	0	0	0	0	0	0	0	4.416

Spectra

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

PPM	Amplitude	Peak Type
1.61177	0.002785	standard
1.63679	0.0237129	standard
1.64192	0.029415	standard
1.65204	0.097341	standard
1.66585	0.125712	standard
1.6806	0.0987632	standard
1.69105	0.0310565	standard
1.69511	0.0264777	standard
1.7203	0.00306313	standard
2.4468	0.00444012	standard
2.4717	0.136578	standard
2.48692	0.185873	standard
2.5017	0.123539	standard
2.52695	0.00413304	standard
3.73604	1.0	standard
4.37889	0.00474604	standard
4.40397	0.13441	standard
4.416	0.22926	standard
4.42805	0.132063	standard
4.45327	0.00474202	standard
6.54659	0.0867491	standard
6.55019	0.0885202	standard
6.56233	0.118891	standard
6.56605	0.119363	standard
6.64379	0.196915	standard
6.65956	0.14259	standard
6.72709	0.202697	standard
6.73069	0.200905	standard
0.950445	0.00199713	standard
1.25148	0.0136841	standard
1.49081	0.0626021	standard
1.66384	0.113656	standard
1.80985	0.125976	standard
1.95372	0.0576641	standard
2.06461	0.0250601	standard
2.33613	0.189432	standard
2.52057	0.154183	standard
2.65957	0.064848	standard
2.72142	0.0511721	standard
3.73605	1.0	standard
4.27729	0.145831	standard
4.4183	0.227026	standard
4.56529	0.113427	standard
4.88537	0.00475113	standard
6.40639	0.0225441	standard
6.61084	0.528076	standard
6.71967	0.277559	standard
1.19583	0.00214012	standard
1.39867	0.0160471	standard
1.5409	0.0753241	standard
1.64282	0.125376	standard
1.77372	0.113861	standard
1.86822	0.0460471	standard
1.9678	0.0103081	standard
2.08315	0.00826313	standard
2.17877	0.00854113	standard
2.3757	0.178845	standard
2.50615	0.184582	standard
2.60651	0.074934	standard
2.632	0.06803	standard
3.73604	1.0	standard
4.11171	0.00733513	standard
4.31988	0.147311	standard
4.41732	0.232606	standard
4.51662	0.120288	standard
4.72895	0.00461112	standard
6.44815	0.0289431	standard
6.46114	0.0288841	standard
6.61518	0.398813	standard
6.72162	0.264174	standard
1.31605	0.00225912	standard
1.46939	0.0176281	standard
1.5164	0.0256711	standard
1.57378	0.083228	standard
1.65192	0.127759	standard
1.74989	0.109538	standard
1.81942	0.0410951	standard
1.98754	0.00522613	standard
2.24998	0.00669013	standard
2.40025	0.168924	standard
2.49846	0.188318	standard
2.57894	0.083774	standard
2.74651	0.00356213	standard
3.73604	1.0	standard
4.1867	0.00595512	standard
4.34273	0.143645	standard
4.41675	0.230933	standard
4.49164	0.123528	standard
4.65039	0.00460312	standard
6.47716	0.034839	standard
6.49678	0.037248	standard
6.59518	0.254981	standard
6.62248	0.321453	standard
6.71966	0.277224	standard
1.35602	0.00230613	standard
1.4926	0.0183281	standard
1.53237	0.0259311	standard
1.58464	0.0853853	standard
1.65459	0.127851	standard
1.74141	0.107755	standard
1.80265	0.0393721	standard
1.95411	0.00475913	standard
2.27458	0.00627212	standard
2.40898	0.165352	standard
2.49623	0.188438	standard
2.56963	0.08771	standard
2.71685	0.00356612	standard
3.73604	1.0	standard
4.21179	0.00565213	standard
4.3506	0.141726	standard
4.4166	0.231029	standard
4.48328	0.124957	standard
4.62411	0.00462913	standard
6.48732	0.0387803	standard
6.50468	0.0418904	standard
6.57518	0.174322	standard
6.59237	0.223448	standard
6.62437	0.30256	standard
6.71968	0.254494	standard
6.73716	0.199547	standard
1.38756	0.00236513	standard
1.51085	0.0188591	standard
1.54556	0.0265462	standard
1.59327	0.0870055	standard
1.65659	0.127412	standard
1.73441	0.106597	standard
1.78926	0.0380642	standard
1.92684	0.00444612	standard
2.29472	0.00597313	standard
2.41615	0.162219	standard
2.49457	0.188009	standard
2.56202	0.0912852	standard
2.69295	0.00357112	standard
3.73604	1.0	standard
4.23183	0.00549713	standard
4.35692	0.140553	standard
4.41647	0.2303	standard
4.47656	0.125909	standard
4.60328	0.00463113	standard
6.49526	0.0419896	standard
6.51108	0.045592	standard
6.57423	0.169003	standard
6.58977	0.205225	standard
6.62591	0.289348	standard
6.72105	0.236088	standard
6.73665	0.198286	standard
1.5286	0.00261113	standard
1.59083	0.021664	standard
1.60524	0.0282001	standard
1.63065	0.0932967	standard
1.66343	0.126654	standard
1.7015	0.101971	standard
1.72797	0.0330228	standard
1.7364	0.0292662	standard
1.79968	0.00344912	standard
2.38835	0.00494412	standard
2.45013	0.147619	standard
2.48873	0.186136	standard
2.5248	0.110761	standard
2.58831	0.00376213	standard
3.73604	1.0	standard
4.32338	0.00484013	standard
4.38609	0.135281	standard
4.41611	0.229663	standard
4.44623	0.130863	standard
4.50935	0.00478213	standard
6.52893	0.064833	standard
6.53758	0.0695639	standard
6.56827	0.138405	standard
6.57702	0.149488	standard
6.63527	0.235678	standard
6.67471	0.108127	standard
6.72461	0.212273	standard
6.73327	0.195991	standard
1.57502	0.00270825	standard
1.61659	0.0229729	standard
1.62555	0.028912	standard
1.64256	0.0955398	standard
1.66493	0.126175	standard
1.68998	0.100435	standard
1.70747	0.0318431	standard
1.71378	0.0275353	standard
1.75579	0.003197	standard
2.42059	0.00468713	standard
2.46201	0.142203	standard
2.48755	0.186456	standard
2.51192	0.11773	standard
2.55409	0.00392712	standard
3.73604	1.0	standard
4.35412	0.00476012	standard
4.39603	0.134389	standard
4.41604	0.22968	standard
4.43614	0.13223	standard
4.47821	0.00476125	standard
6.53901	0.0758406	standard
6.54494	0.0799836	standard
6.56537	0.128261	standard
6.57129	0.134001	standard
6.63968	0.215007	standard
6.66595	0.126644	standard
6.72596	0.208069	standard
6.73187	0.198757	standard
1.59803	0.00275625	standard
1.62924	0.0234011	standard
1.63581	0.0292446	standard
1.64847	0.096968	standard
1.66559	0.126011	standard
1.68416	0.0986641	standard
1.69722	0.0313116	standard
1.70219	0.0268371	standard
1.73365	0.00311204	standard
2.43695	0.00452325	standard
2.46804	0.138891	standard
2.48715	0.186246	standard
2.50555	0.121638	standard
2.53703	0.00403525	standard
3.73604	1.0	standard
4.36955	0.004742	standard
4.40101	0.133891	standard
4.41602	0.229433	standard
4.43111	0.131907	standard
4.46258	0.004756	standard
6.54387	0.0831847	standard
6.54826	0.0853805	standard
6.56358	0.122925	standard
6.56809	0.125503	standard
6.64216	0.203651	standard
6.66188	0.136356	standard
6.72663	0.204369	standard
6.73113	0.200147	standard
1.61177	0.002784	standard
1.63679	0.0237078	standard
1.64192	0.029407	standard
1.65204	0.097322	standard
1.66585	0.125684	standard
1.68058	0.0987373	standard
1.69105	0.0310416	standard
1.69511	0.0264688	standard
1.7203	0.00306213	standard
2.4468	0.00443313	standard
2.47175	0.135741	standard
2.48692	0.185867	standard
2.5017	0.123518	standard
2.52691	0.00413538	standard
3.73604	1.0	standard
4.37887	0.004744	standard
4.40397	0.134396	standard
4.416	0.229234	standard
4.42805	0.132048	standard
4.45327	0.00474002	standard
6.54659	0.0867481	standard
6.55019	0.0885154	standard
6.56233	0.11887	standard
6.56605	0.119332	standard
6.64379	0.196905	standard
6.65956	0.142589	standard
6.72709	0.202675	standard
6.73069	0.200877	standard
1.62096	0.00289433	standard
1.64179	0.0242138	standard
1.64596	0.0299132	standard
1.65441	0.0978376	standard
1.66603	0.125821	standard
1.67823	0.0975813	standard
1.68696	0.0304913	standard
1.69047	0.0258394	standard
1.7114	0.00299875	standard
2.4534	0.00434023	standard
2.47418	0.13333	standard
2.48684	0.18637	standard
2.49914	0.126978	standard
2.52019	0.00419622	standard
3.73604	1.0	standard
4.38507	0.00474687	standard
4.40595	0.134184	standard
4.416	0.228755	standard
4.42603	0.132806	standard
4.44708	0.00472633	standard
6.54844	0.0898843	standard
6.55141	0.0910637	standard
6.56162	0.117753	standard
6.56458	0.117702	standard
6.64488	0.192218	standard
6.65807	0.146838	standard
6.72736	0.201866	standard
6.73037	0.20108	standard
1.62748	0.00289956	standard
1.6453	0.0242171	standard
1.64893	0.0300993	standard
1.65617	0.0979329	standard
1.66613	0.125404	standard
1.67658	0.0980624	standard
1.68397	0.0303021	standard
1.68708	0.0255981	standard
1.70496	0.00293387	standard
2.45811	0.00426806	standard
2.47596	0.133614	standard
2.48676	0.185365	standard
2.49737	0.128082	standard
2.51538	0.00423425	standard
3.73604	1.0	standard
4.38947	0.00474606	standard
4.40738	0.133287	standard
4.41601	0.229753	standard
4.4246	0.131648	standard
4.44256	0.00474906	standard
6.5497	0.09117	standard
6.55233	0.0924693	standard
6.561	0.116732	standard
6.56351	0.115819	standard
6.64568	0.189162	standard
6.65698	0.150047	standard
6.72753	0.201084	standard
6.73015	0.201075	standard
1.63005	0.00289435	standard
1.64679	0.0245194	standard
1.65	0.030072	standard
1.65683	0.0976933	standard
1.66617	0.126212	standard
1.67591	0.0970298	standard
1.68278	0.0302624	standard
1.68573	0.0254911	standard
1.7024	0.00293135	standard
2.45998	0.00426145	standard
2.47665	0.132889	standard
2.4867	0.186139	standard
2.49663	0.128658	standard
2.51341	0.00423868	standard
3.73604	1.0	standard
4.39124	0.00474235	standard
4.40798	0.132075	standard
4.41599	0.229069	standard
4.42406	0.132037	standard
4.44079	0.00474945	standard
6.55018	0.0919165	standard
6.55263	0.0932327	standard
6.56069	0.114819	standard
6.56313	0.113818	standard
6.64602	0.187449	standard
6.65658	0.151191	standard
6.72762	0.201061	standard
6.73006	0.201054	standard
1.63232	0.0028942	standard
1.64806	0.0247419	standard
1.65109	0.0302202	standard
1.65746	0.0986234	standard
1.66613	0.124644	standard
1.67532	0.0977628	standard
1.6818	0.030389	standard
1.68443	0.0257564	standard
1.70022	0.0029202	standard
2.46165	0.00426813	standard
2.47725	0.132101	standard
2.4867	0.184728	standard
2.49601	0.128477	standard
2.51175	0.00423492	standard
3.73604	1.0	standard
4.39271	0.00471738	standard
4.40846	0.134644	standard
4.41599	0.228844	standard
4.42351	0.13275	standard
4.43923	0.0047465	standard
6.55068	0.0929233	standard
6.55293	0.0942424	standard
6.56048	0.114556	standard
6.56273	0.113538	standard
6.64632	0.18627	standard
6.65619	0.152318	standard
6.72772	0.201771	standard
6.72997	0.201773	standard
1.63618	0.00290304	standard
1.65011	0.0248308	standard
1.65277	0.0301663	standard
1.65845	0.0976729	standard
1.66622	0.125668	standard
1.67433	0.0977644	standard
1.6801	0.0302732	standard
1.68249	0.0253891	standard
1.69647	0.00292104	standard
2.4644	0.00426032	standard
2.47828	0.132076	standard
2.48668	0.185882	standard
2.4949	0.128166	standard
2.50889	0.00423724	standard
3.73604	1.0	standard
4.39536	0.00474057	standard
4.4093	0.134845	standard
4.416	0.229164	standard
4.42268	0.13289	standard
4.43667	0.00473541	standard
6.55135	0.093056	standard
6.55345	0.0944429	standard
6.56018	0.113712	standard
6.56215	0.112683	standard
6.64682	0.184261	standard
6.65559	0.154157	standard
6.7278	0.199725	standard
6.72989	0.199731	standard
1.63776	0.002903	standard
1.65088	0.0245873	standard
1.65346	0.0300409	standard
1.65888	0.098025	standard
1.66621	0.125717	standard
1.67394	0.0969676	standard
1.6793	0.0303502	standard
1.68161	0.0253644	standard
1.69489	0.002918	standard
2.46558	0.00427114	standard
2.47868	0.131374	standard
2.48667	0.185907	standard
2.4945	0.127063	standard
2.50771	0.00424504	standard
3.73604	1.0	standard
4.39644	0.00474012	standard
4.40965	0.131777	standard
4.41599	0.229739	standard
4.42233	0.134123	standard
4.43559	0.00473013	standard
6.55164	0.0932907	standard
6.55365	0.0947184	standard
6.55997	0.113031	standard
6.56186	0.111833	standard
6.64707	0.183895	standard
6.65529	0.154902	standard
6.7279	0.201868	standard
6.72978	0.201775	standard
1.63914	0.00289603	standard
1.65166	0.0245263	standard
1.65416	0.0301007	standard
1.65924	0.0971724	standard
1.66627	0.125249	standard
1.6736	0.09698	standard
1.67871	0.03017	standard
1.68095	0.0251327	standard
1.6935	0.00291401	standard
2.46666	0.00427301	standard
2.47912	0.132896	standard
2.48665	0.185738	standard
2.49406	0.128678	standard
2.50663	0.004245	standard
3.73604	1.0	standard
4.39742	0.00473603	standard
4.41	0.133399	standard
4.41599	0.228841	standard
4.42204	0.13325	standard
4.43461	0.004737	standard
6.55194	0.0948741	standard
6.55374	0.0961879	standard
6.55987	0.112496	standard
6.56167	0.111416	standard
6.64721	0.182718	standard
6.6551	0.155692	standard
6.72799	0.201775	standard
6.72979	0.201763	standard
1.64171	0.00291016	standard
1.65304	0.0246873	standard
1.65524	0.0301198	standard
1.6599	0.0982901	standard
1.66622	0.125346	standard
1.67289	0.0974122	standard
1.67763	0.0302951	standard
1.67956	0.0254218	standard
1.69103	0.0029141	standard
2.46843	0.00425025	standard
2.47982	0.131918	standard
2.48665	0.18585	standard
2.49342	0.129383	standard
2.50487	0.00422644	standard
3.73604	1.0	standard
4.39909	0.00472522	standard
4.41054	0.134234	standard
4.41598	0.229044	standard
4.42144	0.131552	standard
4.43294	0.00471229	standard
6.55243	0.0958938	standard
6.55405	0.0972101	standard
6.55955	0.110346	standard
6.56129	0.108813	standard
6.64756	0.181885	standard
6.6547	0.156549	standard
6.72798	0.199083	standard
6.72971	0.19877	standard
1.64547	0.00290094	standard
1.65509	0.024757	standard
1.65692	0.0300729	standard
1.66091	0.0970438	standard
1.66636	0.125095	standard
1.67193	0.0969132	standard
1.67583	0.0303404	standard
1.67752	0.025376	standard
1.68728	0.00290594	standard
2.47117	0.0042454	standard
2.48081	0.129706	standard
2.48663	0.186854	standard
2.49238	0.129619	standard
2.50201	0.00424564	standard
3.73604	1.0	standard
4.40163	0.00470125	standard
4.41138	0.134465	standard
4.41598	0.229449	standard
4.4206	0.131418	standard
4.43029	0.00473377	standard
6.5531	0.0956043	standard
6.55456	0.0970057	standard
6.55926	0.111374	standard
6.56059	0.110195	standard
6.64806	0.17995	standard
6.6541	0.158723	standard
6.72818	0.203192	standard
6.72951	0.203132	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Dihydroconiferyl-alcohol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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