2-(2-Hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01999
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
	Note 1	Sysnetrical, 25 coupled to 21,22,27 and 28. 21 and 22 long couple with 27 and 28. Same for the other side.
	Note 2	Oscar Li

Sample description:

Compound	Type	Concentration
2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol	solute	100mM
DMSO	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	21	22	23	24	25	26	27	28	29	30	31	32	33	34	35	36
21	5.002	1.912	0	0	9.877	0	0	0	0	0	0	0	0	0	0	0
22	0	5.065	0	0	16.809	0	0	0	0	0	0	0	0	0	0	0
23	0	0	5.002	1.912	0	9.877	0	0	0	0	0	0	0	0	0	0
24	0	0	0	5.065	0	16.809	0	0	0	0	0	0	0	0	0	0
25	0	0	0	0	5.928	0	0	0	0	0	0	0	0	0	0	0
26	0	0	0	0	0	5.928	0	0	0	0	0	0	0	0	0	0
27	0	0	0	0	0	0	3.272	-12.4	0	0	0	0	0	0	0	0
28	0	0	0	0	0	0	0	3.272	0	0	0	0	0	0	0	0
29	0	0	0	0	0	0	0	0	3.272	-12.4	0	0	0	0	0	0
30	0	0	0	0	0	0	0	0	0	3.272	0	0	0	0	0	0
31	0	0	0	0	0	0	0	0	0	0	6.94	0	8.231	0	2.308	0
32	0	0	0	0	0	0	0	0	0	0	0	6.94	0	8.231	0	2.308
33	0	0	0	0	0	0	0	0	0	0	0	0	6.804	0	0	0
34	0	0	0	0	0	0	0	0	0	0	0	0	0	6.804	0	0
35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.922	0
36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.922

Spectra

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

PPM	Amplitude	Peak Type
3.26525	0.779056	standard
3.27885	0.779056	standard
4.99115	0.345387	standard
4.99392	0.357591	standard
5.01088	0.35464	standard
5.01367	0.369436	standard
5.04654	0.361599	standard
5.05009	0.347834	standard
5.08015	0.392032	standard
5.08372	0.372755	standard
5.90217	0.489613	standard
5.92191	0.479149	standard
5.9358	0.466175	standard
5.95554	0.453399	standard
6.7951	0.61222	standard
6.81127	0.776693	standard
6.91942	0.609342	standard
6.92381	1.00007	standard
6.93022	0.639319	standard
6.93474	0.333557	standard
6.94644	0.406848	standard
6.95098	0.303627	standard
3.18714	0.322041	standard
3.35696	0.322072	standard
4.74115	0.0495071	standard
4.82655	0.114023	standard
4.85938	0.121179	standard
4.88993	0.131466	standard
5.12142	0.251612	standard
5.16315	0.199713	standard
5.20724	0.304927	standard
5.6683	0.312712	standard
5.8867	0.204362	standard
6.09895	0.135161	standard
6.25195	0.00703212	standard
6.31747	0.113941	standard
6.38318	0.00703613	standard
6.63635	0.046192	standard
6.68609	0.0357911	standard
6.86046	0.704988	standard
6.90329	1.0	standard
7.07838	0.0557861	standard
3.21544	0.373564	standard
3.32866	0.373574	standard
4.92125	0.242842	standard
5.08737	0.241527	standard
5.17047	0.28628	standard
5.20357	0.171774	standard
5.73842	0.321847	standard
5.8931	0.225565	standard
6.02263	0.177056	standard
6.17731	0.157628	standard
6.70122	0.08267	standard
6.7346	0.0519893	standard
6.84914	0.554029	standard
6.90877	1.00001	standard
7.02324	0.0945854	standard
7.05358	0.0551393	standard
3.22959	0.398455	standard
3.31451	0.39846	standard
4.93835	0.297396	standard
5.04922	0.184044	standard
5.06787	0.236958	standard
5.14813	0.27385	standard
5.17191	0.193258	standard
5.77958	0.319299	standard
5.89949	0.255905	standard
5.99075	0.213449	standard
6.11066	0.184855	standard
6.73165	0.11161	standard
6.75554	0.0658482	standard
6.84146	0.481791	standard
6.91237	1.0	standard
6.99771	0.1274	standard
7.02217	0.0724682	standard
3.23431	0.404091	standard
3.30979	0.404095	standard
4.95292	0.330763	standard
5.04454	0.187992	standard
5.06113	0.233847	standard
5.14005	0.267146	standard
5.16093	0.197643	standard
5.79436	0.315069	standard
5.90148	0.261719	standard
5.98192	0.223299	standard
6.08904	0.193153	standard
6.7414	0.122086	standard
6.76172	0.072384	standard
6.83847	0.454692	standard
6.91385	1.0	standard
6.98971	0.140375	standard
7.01195	0.0795222	standard
3.23809	0.409143	standard
3.30602	0.409145	standard
4.96305	0.3153	standard
5.04072	0.191975	standard
5.05555	0.232201	standard
5.13337	0.261502	standard
5.15206	0.200242	standard
5.80636	0.311699	standard
5.90327	0.264547	standard
5.97507	0.229872	standard
6.07198	0.200563	standard
6.74897	0.132272	standard
6.76625	0.0786846	standard
6.83587	0.431559	standard
6.91515	1.0	standard
6.98349	0.151382	standard
7.00384	0.086151	standard
3.25507	0.419289	standard
3.28903	0.419289	standard
4.97395	0.175656	standard
4.98064	0.191557	standard
5.02614	0.35202	standard
5.10122	0.231914	standard
5.11021	0.205666	standard
5.86448	0.285806	standard
5.91368	0.264693	standard
5.94859	0.247188	standard
5.99779	0.228046	standard
6.78058	0.190105	standard
6.82093	0.336681	standard
6.92221	1.0	standard
6.95865	0.201855	standard
6.96956	0.125233	standard
3.26073	0.459669	standard
3.28337	0.459669	standard
4.98353	0.197735	standard
4.98807	0.211482	standard
5.0163	0.217046	standard
5.02105	0.237712	standard
5.02708	0.171128	standard
5.03357	0.221898	standard
5.03951	0.198847	standard
5.08972	0.242702	standard
5.09563	0.224685	standard
5.88521	0.300118	standard
5.91805	0.287932	standard
5.94125	0.272882	standard
5.97408	0.259058	standard
6.78934	0.295823	standard
6.81537	0.429646	standard
6.92489	1.0	standard
6.95161	0.234233	standard
6.95901	0.157734	standard
3.26356	0.685072	standard
3.28054	0.685072	standard
4.98828	0.298434	standard
4.99171	0.314108	standard
5.01293	0.314457	standard
5.01644	0.329659	standard
5.04179	0.316298	standard
5.04619	0.299272	standard
5.08375	0.350513	standard
5.08824	0.330534	standard
5.89573	0.437718	standard
5.92043	0.426118	standard
5.93778	0.408353	standard
5.96248	0.392792	standard
6.79297	0.509396	standard
6.81291	0.682945	standard
6.91882	0.505101	standard
6.92422	1.00017	standard
6.92804	0.748984	standard
6.93367	0.279149	standard
6.94833	0.355229	standard
6.95392	0.254225	standard
3.26526	0.779242	standard
3.27884	0.779242	standard
4.99115	0.345418	standard
4.99392	0.357614	standard
5.01088	0.354682	standard
5.01367	0.369476	standard
5.04654	0.36166	standard
5.05009	0.34789	standard
5.08015	0.392086	standard
5.08372	0.372805	standard
5.90217	0.48973	standard
5.92191	0.479261	standard
5.9358	0.466269	standard
5.95554	0.453515	standard
6.7951	0.612517	standard
6.81127	0.777014	standard
6.91942	0.609413	standard
6.92381	1.00007	standard
6.93022	0.639268	standard
6.93474	0.33361	standard
6.94644	0.406855	standard
6.95098	0.303656	standard
3.26639	0.829476	standard
3.27771	0.829476	standard
4.99305	0.37125	standard
4.99537	0.383948	standard
5.00947	0.378247	standard
5.01177	0.388482	standard
5.04978	0.385979	standard
5.05271	0.373916	standard
5.07774	0.409575	standard
5.08069	0.396251	standard
5.90654	0.514162	standard
5.9229	0.515027	standard
5.93451	0.495753	standard
5.95097	0.490388	standard
6.79659	0.676163	standard
6.81012	0.815772	standard
6.91983	0.682522	standard
6.92356	1.00057	standard
6.93174	0.600008	standard
6.93549	0.369912	standard
6.94525	0.433709	standard
6.94901	0.335348	standard
3.2672	0.856024	standard
3.2769	0.856024	standard
4.99441	0.390295	standard
4.99637	0.401684	standard
5.00853	0.387915	standard
5.01051	0.396569	standard
5.05204	0.401642	standard
5.05453	0.391249	standard
5.07604	0.421852	standard
5.07853	0.410134	standard
5.90961	0.527667	standard
5.9237	0.528576	standard
5.93362	0.512901	standard
5.9477	0.507992	standard
6.79763	0.705049	standard
6.80928	0.834971	standard
6.92015	0.729889	standard
6.92332	1.0002	standard
6.93284	0.577841	standard
6.93602	0.393269	standard
6.94445	0.448525	standard
6.94763	0.356775	standard
3.26752	0.867739	standard
3.27658	0.867739	standard
4.99497	0.397863	standard
4.99679	0.408309	standard
5.00809	0.394662	standard
5.00994	0.401326	standard
5.05294	0.40457	standard
5.05531	0.395961	standard
5.07535	0.422555	standard
5.07773	0.412102	standard
5.9108	0.53219	standard
5.924	0.534255	standard
5.93322	0.519424	standard
5.94641	0.514531	standard
6.79808	0.722008	standard
6.80893	0.844099	standard
6.92024	0.747647	standard
6.92322	1.00026	standard
6.93324	0.570248	standard
6.93623	0.4022	standard
6.94415	0.45409	standard
6.94714	0.364655	standard
3.2678	0.876065	standard
3.2763	0.876065	standard
4.99546	0.398114	standard
4.99718	0.407027	standard
5.00775	0.401491	standard
5.00948	0.407752	standard
5.05372	0.410308	standard
5.05592	0.40304	standard
5.07475	0.426144	standard
5.07695	0.417913	standard
5.91189	0.537304	standard
5.92429	0.539982	standard
5.93292	0.525467	standard
5.94532	0.520987	standard
6.79837	0.732369	standard
6.80859	0.846403	standard
6.92038	0.763085	standard
6.92317	1.00059	standard
6.93364	0.564649	standard
6.93643	0.410042	standard
6.94386	0.458597	standard
6.94665	0.372336	standard
3.26828	0.891882	standard
3.27582	0.891882	standard
4.9962	0.407866	standard
4.99773	0.416059	standard
5.00721	0.411032	standard
5.00873	0.416547	standard
5.05502	0.414493	standard
5.05701	0.407813	standard
5.07374	0.434673	standard
5.07568	0.427244	standard
5.91378	0.545707	standard
5.92469	0.548514	standard
5.93243	0.535362	standard
5.94344	0.530889	standard
6.79902	0.753419	standard
6.80809	0.855264	standard
6.92057	0.79179	standard
6.92302	1.00045	standard
6.93423	0.555618	standard
6.93674	0.422428	standard
6.94336	0.466046	standard
6.94587	0.384692	standard
3.26848	0.897802	standard
3.27563	0.897802	standard
4.99659	0.410075	standard
4.99803	0.417944	standard
5.00694	0.405567	standard
5.00841	0.410682	standard
5.05559	0.423753	standard
5.05743	0.419333	standard
5.07326	0.429709	standard
5.07516	0.418601	standard
5.91447	0.548663	standard
5.92489	0.549464	standard
5.93223	0.539074	standard
5.94264	0.53677	standard
6.79927	0.75857	standard
6.80789	0.857721	standard
6.92062	0.797544	standard
6.92298	1.00069	standard
6.93453	0.550829	standard
6.93694	0.426186	standard
6.94316	0.468118	standard
6.94557	0.388976	standard
3.26865	0.907798	standard
3.27545	0.907798	standard
4.99687	0.413925	standard
4.99824	0.421631	standard
5.00672	0.4088	standard
5.00812	0.413647	standard
5.05608	0.432485	standard
5.05783	0.425237	standard
5.07286	0.42609	standard
5.07467	0.417417	standard
5.91517	0.552278	standard
5.92509	0.556296	standard
5.93203	0.554985	standard
5.94185	0.551008	standard
6.79951	0.772072	standard
6.8077	0.864487	standard
6.92066	0.811729	standard
6.92293	1.00074	standard
6.93483	0.552891	standard
6.93704	0.436284	standard
6.94296	0.472592	standard
6.94528	0.395082	standard
3.26896	0.915415	standard
3.27514	0.915415	standard
4.99737	0.409817	standard
4.99863	0.416356	standard
5.00635	0.421524	standard
5.00759	0.425461	standard
5.05696	0.441323	standard
5.05854	0.43528	standard
5.07224	0.441106	standard
5.07381	0.434553	standard
5.91636	0.553893	standard
5.92538	0.558003	standard
5.93163	0.556788	standard
5.94066	0.552679	standard
6.79991	0.782433	standard
6.80735	0.870382	standard
6.92081	0.827467	standard
6.92283	1.0009	standard
6.93522	0.546538	standard
6.93725	0.442939	standard
6.94266	0.475524	standard
6.94479	0.402429	standard
3.26944	0.928206	standard
3.27466	0.928206	standard
4.99818	0.432292	standard
4.99921	0.438095	standard
5.00575	0.425127	standard
5.00681	0.428237	standard
5.05826	0.434705	standard
5.05962	0.429447	standard
5.07115	0.434581	standard
5.07252	0.428753	standard
5.91824	0.565437	standard
5.92588	0.569688	standard
5.93114	0.568593	standard
5.93877	0.564385	standard
6.80051	0.800873	standard
6.80675	0.875879	standard
6.92095	0.852147	standard
6.92268	1.0008	standard
6.93591	0.537276	standard
6.93765	0.452479	standard
6.94226	0.483913	standard
6.944	0.418675	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-(2-Hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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