4-[4-(3,4-Dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02485
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
	Note 1	symmetric
	Note 2	acetone 2.05
	Note 3	coupling to 39 and 40 off

Sample description:

Compound	Type	Concentration
4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol	solute	100mM
Acetone-d6	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	23	24	25	26	27	28	29	30	31	32	33	34	35	36	37	38	39	40
23	0.813	-12.4	-12.4	0	0	0	0	0	0	0	0	0	0	0	0	0	6.645	0
24	0	0.813	-12.4	0	0	0	0	0	0	0	0	0	0	0	0	0	6.645	0
25	0	0	0.813	0	0	0	0	0	0	0	0	0	0	0	0	0	6.645	0
26	0	0	0	0.813	-12.4	-12.4	0	0	0	0	0	0	0	0	0	0	0	6.645
27	0	0	0	0	0.813	-12.4	0	0	0	0	0	0	0	0	0	0	0	6.645
28	0	0	0	0	0	0.813	0	0	0	0	0	0	0	0	0	0	0	6.645
29	0	0	0	0	0	0	6.517	0	8.06	0	0	0	0	0	2.531	0	0	0
30	0	0	0	0	0	0	0	6.517	0	8.06	0	0	0	0	0	2.531	0	0
31	0	0	0	0	0	0	0	0	6.728	0	0	0	0	0	0	0	0	0
32	0	0	0	0	0	0	0	0	0	6.728	0	0	0	0	0	0	0	0
33	0	0	0	0	0	0	0	0	0	0	2.198	-13.36	0	0	0	0	9.206	0
34	0	0	0	0	0	0	0	0	0	0	0	2.683	0	0	0	0	5.065	0
35	0	0	0	0	0	0	0	0	0	0	0	0	2.198	-13.36	0	0	0	9.206
36	0	0	0	0	0	0	0	0	0	0	0	0	0	2.683	0	0	0	5.065
37	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.679	0	0	0
38	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.679	0	0
39	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.723	0
40	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.723

Spectra

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

PPM	Amplitude	Peak Type
0.80648	0.993024	standard
0.819764	1.0	standard
1.68846	0.0226809	standard
1.7017	0.0693241	standard
1.70695	0.039321	standard
1.71215	0.0836472	standard
1.71505	0.0936778	standard
1.72013	0.0862367	standard
1.7253	0.0843656	standard
1.73029	0.0961438	standard
1.7333	0.0891163	standard
1.73847	0.0391372	standard
1.74361	0.0755209	standard
1.75686	0.0244381	standard
2.17566	0.163003	standard
2.19411	0.158079	standard
2.20242	0.186166	standard
2.22077	0.169079	standard
2.66533	0.178294	standard
2.67544	0.179777	standard
2.69201	0.161638	standard
2.70212	0.160216	standard
6.50627	0.167175	standard
6.51124	0.17467	standard
6.52233	0.19533	standard
6.5273	0.200069	standard
6.67696	0.366936	standard
6.68193	0.355807	standard
6.71997	0.356873	standard
6.73603	0.307132	standard
0.731529	0.560981	standard
0.813816	0.257275	standard
0.883521	0.888517	standard
1.17114	0.0129681	standard
1.31203	0.037731	standard
1.44598	0.0707424	standard
1.51376	0.063673	standard
1.58196	0.0575251	standard
1.65206	0.120642	standard
1.6996	0.0587121	standard
1.79098	0.116659	standard
1.81411	0.113909	standard
1.92932	0.185958	standard
2.01283	0.0646991	standard
2.23098	0.294607	standard
2.32854	0.0474341	standard
2.43239	0.220288	standard
2.52042	0.20158	standard
2.64811	0.216669	standard
2.83753	0.089389	standard
2.95907	0.0465853	standard
3.06778	0.00654712	standard
6.34727	0.0611561	standard
6.40348	0.069528	standard
6.59765	0.526456	standard
6.66351	1.0	standard
6.86843	0.106822	standard
0.757393	0.74825	standard
0.86309	1.0	standard
1.1143	0.00640412	standard
1.44172	0.0288714	standard
1.53945	0.058576	standard
1.58573	0.0518915	standard
1.63042	0.063365	standard
1.65149	0.0757612	standard
1.68388	0.098358	standard
1.73432	0.0556471	standard
1.77576	0.108534	standard
1.79231	0.111469	standard
1.88091	0.0842095	standard
2.00576	0.148505	standard
2.15083	0.048424	standard
2.22276	0.273023	standard
2.36738	0.188901	standard
2.56017	0.239583	standard
2.64413	0.220211	standard
2.77647	0.113263	standard
2.85986	0.0861753	standard
6.40976	0.0814256	standard
6.44893	0.0973546	standard
6.54225	0.216775	standard
6.5803	0.38449	standard
6.67977	0.733864	standard
6.81414	0.160069	standard
0.770922	0.816409	standard
0.851897	1.0	standard
1.51023	0.0255881	standard
1.58752	0.0558105	standard
1.62138	0.046411	standard
1.66925	0.0747512	standard
1.68601	0.0840805	standard
1.69887	0.0881711	standard
1.73465	0.060761	standard
1.76551	0.102855	standard
1.77488	0.100694	standard
1.8155	0.03278	standard
1.84642	0.0774772	standard
1.92748	0.029848	standard
2.05379	0.147642	standard
2.16521	0.0748494	standard
2.21813	0.247955	standard
2.32939	0.179495	standard
2.58478	0.228947	standard
2.64803	0.207335	standard
2.74915	0.122425	standard
2.81231	0.103791	standard
6.43964	0.0965625	standard
6.46937	0.118967	standard
6.53933	0.213038	standard
6.56892	0.31829	standard
6.66698	0.503081	standard
6.69076	0.717081	standard
6.78929	0.191557	standard
0.775556	0.83981	standard
0.847952	1.0	standard
1.53342	0.024851	standard
1.6033	0.0564624	standard
1.63298	0.0449781	standard
1.67619	0.0754771	standard
1.68946	0.0814602	standard
1.70281	0.0868541	standard
1.73418	0.062689	standard
1.76153	0.101259	standard
1.80657	0.033197	standard
1.83396	0.0763781	standard
1.90654	0.027906	standard
2.06984	0.149543	standard
2.16956	0.0848259	standard
2.21644	0.240145	standard
2.31604	0.177146	standard
2.59397	0.223064	standard
2.65024	0.20255	standard
2.74059	0.126569	standard
2.7968	0.110184	standard
6.44919	0.102918	standard
6.47583	0.126366	standard
6.538	0.211938	standard
6.56455	0.29851	standard
6.66775	0.466416	standard
6.69283	0.748114	standard
6.7814	0.204684	standard
0.779318	0.857829	standard
0.84473	1.00001	standard
1.55216	0.024307	standard
1.61572	0.0567832	standard
1.64227	0.043988	standard
1.68228	0.075779	standard
1.69232	0.079813	standard
1.70569	0.0865151	standard
1.73354	0.0647373	standard
1.75825	0.100726	standard
1.79892	0.033459	standard
1.82363	0.075481	standard
1.88919	0.02673	standard
2.08273	0.150434	standard
2.17297	0.093431	standard
2.21502	0.232624	standard
2.30512	0.175372	standard
2.60163	0.217044	standard
2.65232	0.199496	standard
2.73393	0.129493	standard
2.78459	0.114865	standard
6.45679	0.108173	standard
6.48079	0.132009	standard
6.53683	0.210688	standard
6.5608	0.280847	standard
6.66853	0.442329	standard
6.694	0.721242	standard
6.7753	0.215187	standard
0.796358	0.932119	standard
0.829437	1.00013	standard
1.63712	0.0232172	standard
1.67007	0.065565	standard
1.68299	0.041237	standard
1.69618	0.07821	standard
1.7035	0.0849923	standard
1.71577	0.0874655	standard
1.7288	0.0747081	standard
1.74144	0.0970871	standard
1.74839	0.0870913	standard
1.76166	0.0357423	standard
1.77451	0.0730911	standard
1.80751	0.0239325	standard
2.14106	0.156226	standard
2.18686	0.131982	standard
2.20769	0.203339	standard
2.25346	0.16921	standard
2.6398	0.189029	standard
2.66512	0.186571	standard
2.70644	0.14611	standard
2.73176	0.141766	standard
6.48871	0.139263	standard
6.50108	0.158243	standard
6.52896	0.201058	standard
6.54123	0.227675	standard
6.67351	0.380637	standard
6.68583	0.343657	standard
6.70948	0.396148	standard
6.74971	0.266477	standard
0.802019	0.958995	standard
0.824139	1.00001	standard
1.66566	0.0235527	standard
1.68769	0.0675757	standard
1.69636	0.0408995	standard
1.70502	0.0808627	standard
1.70993	0.0893214	standard
1.71826	0.0866812	standard
1.72687	0.079311	standard
1.73536	0.096759	standard
1.74011	0.0887987	standard
1.7487	0.0368264	standard
1.75743	0.0742942	standard
1.77946	0.0233272	standard
2.16036	0.159234	standard
2.19099	0.145344	standard
2.20484	0.192732	standard
2.23546	0.168355	standard
2.65373	0.181192	standard
2.67058	0.183037	standard
2.69826	0.153464	standard
2.71511	0.151834	standard
6.49868	0.153181	standard
6.50685	0.167707	standard
6.52544	0.196824	standard
6.53372	0.211716	standard
6.6754	0.373513	standard
6.68363	0.34559	standard
6.71511	0.371901	standard
6.74198	0.287966	standard
0.804819	0.979865	standard
0.821425	1.0002	standard
1.67994	0.0224089	standard
1.69651	0.0690997	standard
1.70299	0.0394812	standard
1.70944	0.0827675	standard
1.71313	0.0902992	standard
1.71946	0.0875803	standard
1.72586	0.081979	standard
1.73214	0.0969858	standard
1.73587	0.0881406	standard
1.74231	0.0386817	standard
1.74881	0.0746815	standard
1.76538	0.024535	standard
2.16999	0.161776	standard
2.19296	0.153216	standard
2.20331	0.188838	standard
2.22633	0.168875	standard
2.66094	0.179678	standard
2.67355	0.181153	standard
2.6943	0.157844	standard
2.70698	0.157016	standard
6.50341	0.160767	standard
6.50965	0.172803	standard
6.52353	0.195372	standard
6.52977	0.20482	standard
6.67638	0.370562	standard
6.68261	0.349458	standard
6.71808	0.362366	standard
6.73821	0.299377	standard
0.80648	0.993437	standard
0.819764	1.0	standard
1.68856	0.0227149	standard
1.70173	0.068903	standard
1.70695	0.0393725	standard
1.71215	0.0835662	standard
1.71505	0.0935701	standard
1.72013	0.086189	standard
1.7253	0.084257	standard
1.73029	0.0962019	standard
1.7333	0.0890738	standard
1.73835	0.0392319	standard
1.74361	0.0754827	standard
1.75686	0.024442	standard
2.17571	0.162781	standard
2.19411	0.158006	standard
2.20242	0.18625	standard
2.22077	0.16885	standard
2.66533	0.178422	standard
2.67544	0.179863	standard
2.69201	0.161509	standard
2.70212	0.159748	standard
6.50627	0.166993	standard
6.51124	0.174865	standard
6.52233	0.195868	standard
6.5273	0.20018	standard
6.67696	0.367169	standard
6.68193	0.355682	standard
6.71997	0.356859	standard
6.73603	0.306974	standard
0.807645	0.994274	standard
0.818698	1.00026	standard
1.69421	0.0228229	standard
1.70525	0.0703256	standard
1.70963	0.0395916	standard
1.71385	0.0840167	standard
1.71641	0.0943	standard
1.7206	0.0857575	standard
1.72485	0.0852342	standard
1.72907	0.095597	standard
1.7315	0.0884913	standard
1.7358	0.039039	standard
1.7401	0.0741902	standard
1.75121	0.0242299	standard
2.17951	0.162142	standard
2.1949	0.162339	standard
2.20172	0.182395	standard
2.2171	0.169801	standard
2.66821	0.176248	standard
2.67673	0.17785	standard
2.69052	0.163194	standard
2.69895	0.161967	standard
6.50815	0.170956	standard
6.51224	0.176323	standard
6.52153	0.195222	standard
6.52562	0.196882	standard
6.67735	0.363665	standard
6.68154	0.357112	standard
6.72116	0.352284	standard
6.73464	0.311131	standard
0.808438	1.00006	standard
0.817905	1.00036	standard
1.69828	0.023009	standard
1.70773	0.0720003	standard
1.71151	0.0398849	standard
1.71512	0.0856451	standard
1.71729	0.0942685	standard
1.7209	0.0860167	standard
1.72455	0.0851536	standard
1.72814	0.0954789	standard
1.73031	0.0866869	standard
1.73391	0.0389851	standard
1.73769	0.073619	standard
1.74714	0.0241899	standard
2.18219	0.162821	standard
2.19539	0.164945	standard
2.20133	0.180466	standard
2.21443	0.170523	standard
2.67039	0.175698	standard
2.67762	0.177364	standard
2.68943	0.165174	standard
2.69667	0.163614	standard
6.50943	0.173214	standard
6.51294	0.177796	standard
6.52093	0.195306	standard
6.52443	0.194558	standard
6.67765	0.362632	standard
6.68125	0.359606	standard
6.72205	0.349873	standard
6.7336	0.314232	standard
0.808754	1.00001	standard
0.817608	0.99931	standard
1.69996	0.0230331	standard
1.7088	0.0722104	standard
1.71218	0.0397658	standard
1.71567	0.086459	standard
1.71764	0.0950796	standard
1.721	0.0859645	standard
1.72441	0.0849877	standard
1.72776	0.0951858	standard
1.72982	0.0864884	standard
1.73323	0.0389547	standard
1.73669	0.0735211	standard
1.74546	0.0241511	standard
2.18328	0.162495	standard
2.19559	0.165445	standard
2.20113	0.179562	standard
2.21343	0.170335	standard
2.67118	0.175048	standard
2.67792	0.176761	standard
2.68904	0.16526	standard
2.69577	0.163664	standard
6.50992	0.173956	standard
6.51324	0.177992	standard
6.52073	0.19417	standard
6.52404	0.193295	standard
6.67774	0.363491	standard
6.68105	0.360202	standard
6.72245	0.348694	standard
6.73316	0.316026	standard
0.809033	1.00048	standard
0.817319	1.00038	standard
1.70135	0.0230991	standard
1.70962	0.0723645	standard
1.71288	0.0399898	standard
1.71606	0.0865255	standard
1.71794	0.0951511	standard
1.7211	0.0857083	standard
1.72431	0.0856131	standard
1.72744	0.0950629	standard
1.72933	0.086517	standard
1.73254	0.038905	standard
1.7358	0.0732688	standard
1.74407	0.024116	standard
2.18427	0.163996	standard
2.19579	0.166624	standard
2.20093	0.177241	standard
2.21244	0.170752	standard
2.67198	0.173562	standard
2.67832	0.176141	standard
2.68864	0.1671	standard
2.69498	0.164198	standard
6.51042	0.175352	standard
6.51353	0.177814	standard
6.52043	0.193466	standard
6.52355	0.192608	standard
6.67794	0.364543	standard
6.68095	0.362781	standard
6.72274	0.347116	standard
6.73286	0.317385	standard
0.809478	0.99743	standard
0.816889	1.0	standard
1.70373	0.0230871	standard
1.71108	0.07256	standard
1.71397	0.0396134	standard
1.71684	0.0862459	standard
1.71855	0.0956478	standard
1.72127	0.0863281	standard
1.72411	0.0855298	standard
1.72695	0.094262	standard
1.72865	0.0859039	standard
1.73144	0.0389474	standard
1.73438	0.0726884	standard
1.74169	0.0240222	standard
2.18586	0.163689	standard
2.19608	0.168554	standard
2.20068	0.175959	standard
2.21095	0.168288	standard
2.67317	0.172499	standard
2.67881	0.173832	standard
2.68804	0.167615	standard
2.69369	0.166067	standard
6.51121	0.176704	standard
6.51393	0.179467	standard
6.52013	0.193291	standard
6.52285	0.191066	standard
6.67803	0.359539	standard
6.68086	0.359845	standard
6.72334	0.344674	standard
6.73226	0.318499	standard
0.809676	0.997334	standard
0.816691	1.0	standard
1.70472	0.0235069	standard
1.71167	0.072421	standard
1.71447	0.0392629	standard
1.71713	0.0861853	standard
1.71874	0.0949103	standard
1.72137	0.0858805	standard
1.72411	0.085417	standard
1.72675	0.0951114	standard
1.72832	0.0864886	standard
1.73107	0.0390529	standard
1.73371	0.0728702	standard
1.7407	0.023965	standard
2.18656	0.164375	standard
2.19618	0.16899	standard
2.20053	0.175937	standard
2.21026	0.168723	standard
2.67376	0.172516	standard
2.67911	0.173525	standard
2.68785	0.167802	standard
2.6931	0.166687	standard
6.5115	0.176525	standard
6.51413	0.179555	standard
6.51993	0.192553	standard
6.52256	0.189986	standard
6.67813	0.360811	standard
6.68076	0.360633	standard
6.72354	0.34415	standard
6.73197	0.319307	standard
0.80985	1.0	standard
0.816493	0.99985	standard
1.70561	0.023503	standard
1.71227	0.072297	standard
1.71486	0.0393235	standard
1.71743	0.0863635	standard
1.71894	0.0951247	standard
1.72148	0.0854822	standard
1.72401	0.0856609	standard
1.72656	0.0943664	standard
1.72806	0.0858992	standard
1.73055	0.0390622	standard
1.73322	0.07258	standard
1.73981	0.023943	standard
2.18715	0.16442	standard
2.19628	0.170059	standard
2.20044	0.17427	standard
2.20966	0.168489	standard
2.67426	0.171397	standard
2.67931	0.173145	standard
2.68755	0.168027	standard
2.6926	0.167147	standard
6.5118	0.17742	standard
6.51423	0.180332	standard
6.51983	0.192718	standard
6.52226	0.190417	standard
6.67823	0.362268	standard
6.68066	0.362398	standard
6.72374	0.343048	standard
6.73177	0.320356	standard
0.810148	1.0	standard
0.816195	0.999871	standard
1.7072	0.0235391	standard
1.71323	0.0726278	standard
1.71554	0.0392437	standard
1.71791	0.085768	standard
1.7193	0.0943833	standard
1.72158	0.085406	standard
1.72391	0.0854802	standard
1.72614	0.0954113	standard
1.72758	0.0857407	standard
1.72987	0.0395669	standard
1.73222	0.0725045	standard
1.73822	0.0235622	standard
2.18814	0.164519	standard
2.19648	0.170985	standard
2.20024	0.173584	standard
2.20867	0.167588	standard
2.67505	0.170882	standard
2.67961	0.172236	standard
2.68715	0.168745	standard
2.69181	0.167242	standard
6.51229	0.179432	standard
6.51453	0.180184	standard
6.51963	0.190053	standard
6.52187	0.188514	standard
6.67833	0.361449	standard
6.68057	0.360661	standard
6.72413	0.340292	standard
6.73137	0.322064	standard
0.810643	1.0	standard
0.815775	0.995286	standard
1.70958	0.023506	standard
1.71472	0.0721939	standard
1.71674	0.0395576	standard
1.71866	0.0863785	standard
1.71982	0.0949214	standard
1.72175	0.0862679	standard
1.7237	0.0850608	standard
1.72566	0.0955866	standard
1.72678	0.0868333	standard
1.72878	0.0391461	standard
1.7308	0.0728982	standard
1.73584	0.0235633	standard
2.18973	0.16524	standard
2.19678	0.171598	standard
2.20004	0.173012	standard
2.20709	0.166997	standard
2.67634	0.17044	standard
2.6802	0.171766	standard
2.68656	0.170041	standard
2.69042	0.168431	standard
6.51298	0.179179	standard
6.51493	0.18198	standard
6.51923	0.188411	standard
6.52118	0.185905	standard
6.67853	0.362746	standard
6.68037	0.362741	standard
6.72463	0.337398	standard
6.73088	0.325738	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-[4-(3,4-Dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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