N-(2-furylmethyl)-N'-isobutylthiourea

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.23504
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H16N2OS/c1-8(2)6-11-10(14)12-7-9-4-3-5-13-9/h3-5,8H,6-7H2,1-2H3,(H2,11,12,14)
	Note 1	26,27 missing (saturated?)
	Note 2	24,25 missing (saturated?)
	Note 3	21?22?23

Sample description:

Compound	Type	Concentration
N-(2-furylmethyl)-N'-isobutylthiourea	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	15	16	17	18	19	20	21	22	23	24	25	26	27	28
15	0.87	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	6.999
16	0	0.87	-14.0	0	0	0	0	0	0	0	0	0	0	6.999
17	0	0	0.87	0	0	0	0	0	0	0	0	0	0	6.999
18	0	0	0	0.87	-14.0	-14.0	0	0	0	0	0	0	0	6.999
19	0	0	0	0	0.87	-14.0	0	0	0	0	0	0	0	6.999
20	0	0	0	0	0	0.87	0	0	0	0	0	0	0	6.999
21	0	0	0	0	0	0	6.421	2.827	2.827	0	0	0	0	0
22	0	0	0	0	0	0	0	6.32	1.739	0	0	0	0	0
23	0	0	0	0	0	0	0	0	7.468	0	0	0	0	0
24	0	0	0	0	0	0	0	0	0	3.551	12.33	0	0	6.999
25	0	0	0	0	0	0	0	0	0	0	3.54	0	0	6.999
26	0	0	0	0	0	0	0	0	0	0	0	4.858	14.01	0
27	0	0	0	0	0	0	0	0	0	0	0	0	4.802	0
28	0	0	0	0	0	0	0	0	0	0	0	0	0	1.865

Spectra

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

PPM	Amplitude	Peak Type
0.864437	1.00034	standard
0.876067	1.00051	standard
1.81815	0.00201435	standard
1.82976	0.0111721	standard
1.84141	0.0366646	standard
1.85304	0.0707677	standard
1.86471	0.0863368	standard
1.87637	0.0708675	standard
1.88802	0.0371543	standard
1.89965	0.0115925	standard
1.91124	0.00202625	standard
3.5383	0.198012	standard
3.54074	0.201187	standard
3.55	0.202481	standard
3.5523	0.200192	standard
4.78782	0.100585	standard
4.81122	0.222896	standard
4.84891	0.222896	standard
4.87232	0.100585	standard
6.31655	0.11188	standard
6.3204	0.152262	standard
6.32337	0.119824	standard
6.41649	0.105091	standard
6.42101	0.178492	standard
6.42564	0.09729	standard
7.46462	0.115773	standard
7.46803	0.151042	standard
7.47144	0.115773	standard
0.787135	0.635351	standard
0.945003	1.0	standard
1.25187	0.0159131	standard
1.38776	0.0252911	standard
1.5411	0.0428701	standard
1.61504	0.019391	standard
1.70654	0.0556703	standard
1.87233	0.054273	standard
2.04963	0.0383851	standard
2.21795	0.0209481	standard
2.39827	0.00825513	standard
2.5777	0.00239813	standard
3.46639	0.338392	standard
3.63315	0.273362	standard
4.83007	0.642902	standard
6.36273	0.312351	standard
6.42863	0.206135	standard
6.49437	0.0725531	standard
7.4168	0.124932	standard
7.46649	0.159749	standard
7.52094	0.108448	standard
0.811546	0.745934	standard
0.923589	1.0	standard
1.42823	0.00565712	standard
1.53287	0.0172791	standard
1.64202	0.037593	standard
1.75528	0.056717	standard
1.86951	0.0589121	standard
1.98679	0.043657	standard
2.10249	0.0231561	standard
2.22072	0.00832813	standard
2.33955	0.00191713	standard
3.49034	0.337205	standard
3.60431	0.30053	standard
4.59415	0.00792012	standard
4.83007	0.612398	standard
5.06608	0.00787812	standard
6.32373	0.185727	standard
6.35342	0.193357	standard
6.3762	0.181095	standard
6.42508	0.188371	standard
6.46983	0.077909	standard
7.43379	0.120991	standard
7.46614	0.155423	standard
7.50319	0.111257	standard
0.825691	0.81544	standard
0.911431	1.0	standard
1.5294	0.00383812	standard
1.61152	0.0150693	standard
1.69573	0.0368682	standard
1.78173	0.0585696	standard
1.86835	0.06316	standard
1.9558	0.0474964	standard
2.04328	0.0249021	standard
2.13136	0.00841413	standard
2.22013	0.00180112	standard
3.50328	0.333029	standard
3.58961	0.312579	standard
4.65089	0.0109601	standard
4.83007	0.557792	standard
5.00925	0.0109421	standard
6.32313	0.172646	standard
6.34395	0.156109	standard
6.38882	0.139298	standard
6.42346	0.182766	standard
6.45727	0.0816027	standard
7.44229	0.117498	standard
7.46614	0.152157	standard
7.49442	0.112755	standard
0.830592	0.838061	standard
0.907176	1.0	standard
1.56471	0.00343313	standard
1.6386	0.0142212	standard
1.71398	0.0366384	standard
1.79074	0.0598503	standard
1.86788	0.066498	standard
1.94562	0.050896	standard
2.02334	0.0251411	standard
2.1015	0.00840913	standard
2.18006	0.00178212	standard
3.50775	0.330723	standard
3.58466	0.316757	standard
4.66964	0.0127333	standard
4.83007	0.5201	standard
4.9905	0.0127211	standard
6.32301	0.16874	standard
6.34132	0.14932	standard
6.39234	0.132442	standard
6.42292	0.181525	standard
6.45308	0.0831332	standard
7.44512	0.117116	standard
7.46643	0.15193	standard
7.49142	0.112942	standard
0.834552	0.858255	standard
0.903711	1.00001	standard
1.59347	0.00316313	standard
1.66037	0.013932	standard
1.72874	0.0362931	standard
1.79789	0.0601227	standard
1.86756	0.067899	standard
1.93753	0.0514943	standard
2.00728	0.0261943	standard
2.0776	0.00869112	standard
2.14822	0.00177012	standard
3.51135	0.327401	standard
3.58074	0.316968	standard
4.68465	0.01465	standard
4.83007	0.476577	standard
4.97549	0.014641	standard
6.29835	0.0933121	standard
6.32268	0.165449	standard
6.33931	0.143395	standard
6.39505	0.127295	standard
6.42262	0.180429	standard
6.4498	0.0844171	standard
7.44738	0.116607	standard
7.46634	0.150678	standard
7.48908	0.112677	standard
0.852538	0.948636	standard
0.887419	1.0	standard
1.72648	0.00242513	standard
1.76106	0.0122811	standard
1.79589	0.0354907	standard
1.83075	0.0656437	standard
1.86569	0.080279	standard
1.90067	0.0647059	standard
1.9356	0.0329422	standard
1.97053	0.009994	standard
2.00549	0.00183513	standard
3.52805	0.319498	standard
3.56294	0.32408	standard
4.75005	0.0380206	standard
4.82012	0.303089	standard
4.84002	0.303089	standard
4.91009	0.0380196	standard
6.30925	0.10364	standard
6.32151	0.155766	standard
6.33004	0.128079	standard
6.40768	0.113386	standard
6.42139	0.179165	standard
6.43501	0.091471	standard
7.45778	0.115743	standard
7.46736	0.149895	standard
7.47851	0.115169	standard
0.858509	0.983879	standard
0.8818	1.00015	standard
1.77211	0.0022465	standard
1.79527	0.011496	standard
1.81851	0.0351326	standard
1.84181	0.0676797	standard
1.86513	0.0838536	standard
1.88842	0.0681992	standard
1.91176	0.036014	standard
1.9351	0.0116613	standard
1.95824	0.00188204	standard
3.53374	0.305297	standard
3.55705	0.313598	standard
4.77007	0.0606272	standard
4.81678	0.269263	standard
4.84335	0.269263	standard
4.89007	0.0606263	standard
6.31286	0.107795	standard
6.32087	0.154772	standard
6.32676	0.124086	standard
6.41204	0.10955	standard
6.4212	0.179855	standard
6.43033	0.0949575	standard
7.46107	0.115633	standard
7.46803	0.151545	standard
7.47499	0.115632	standard
0.86148	0.993836	standard
0.87893	1.00034	standard
1.79508	0.00201702	standard
1.81247	0.0112194	standard
1.82991	0.0351838	standard
1.84741	0.0681813	standard
1.86488	0.0846608	standard
1.88237	0.0697238	standard
1.89987	0.0357751	standard
1.91736	0.011677	standard
1.9347	0.00203004	standard
3.5366	0.276369	standard
3.55411	0.284754	standard
4.77929	0.0779952	standard
4.8143	0.248251	standard
4.84584	0.248251	standard
4.88085	0.0779951	standard
6.31475	0.109947	standard
6.32065	0.153397	standard
6.32511	0.121676	standard
6.41416	0.106647	standard
6.42111	0.179188	standard
6.42793	0.0966364	standard
7.46292	0.116542	standard
7.46751	0.14942	standard
7.46841	0.149272	standard
7.47327	0.11538	standard
0.863266	0.998164	standard
0.87724	1.00046	standard
1.80884	0.00201108	standard
1.82285	0.0110441	standard
1.83681	0.0357771	standard
1.85078	0.0704106	standard
1.86475	0.0864929	standard
1.87874	0.0701004	standard
1.89275	0.0367208	standard
1.90673	0.0117177	standard
1.92065	0.00203108	standard
3.53879	0.235226	standard
3.55203	0.241002	standard
4.78454	0.0910001	standard
4.81251	0.233919	standard
4.84763	0.233919	standard
4.87559	0.0910001	standard
6.31582	0.111002	standard
6.32056	0.151861	standard
6.32411	0.120503	standard
6.41552	0.105785	standard
6.42101	0.179052	standard
6.4265	0.0973194	standard
7.46388	0.115647	standard
7.46779	0.150116	standard
7.46827	0.150116	standard
7.47217	0.115647	standard
0.864437	1.00015	standard
0.876067	1.00051	standard
1.81815	0.00202335	standard
1.82976	0.0113864	standard
1.84137	0.0365228	standard
1.85304	0.071177	standard
1.86471	0.0884425	standard
1.87637	0.0709949	standard
1.88802	0.0368763	standard
1.89965	0.0117355	standard
1.91124	0.00203125	standard
3.5383	0.198607	standard
3.54074	0.200819	standard
3.54999	0.203238	standard
3.55229	0.199529	standard
4.78782	0.100676	standard
4.81122	0.223101	standard
4.84891	0.223101	standard
4.87232	0.100676	standard
6.31655	0.111983	standard
6.3204	0.152403	standard
6.32337	0.119934	standard
6.41649	0.105187	standard
6.42101	0.178656	standard
6.42564	0.097379	standard
7.46462	0.11588	standard
7.46803	0.151182	standard
7.47144	0.11588	standard
0.865248	0.99968	standard
0.875258	1.00097	standard
1.82469	0.00200478	standard
1.83471	0.0110872	standard
1.84467	0.0366158	standard
1.85466	0.0708933	standard
1.86467	0.0875736	standard
1.87466	0.0696474	standard
1.88462	0.0370226	standard
1.89466	0.0114712	standard
1.90461	0.00201492	standard
3.52115	0.00802101	standard
3.5316	0.0157693	standard
3.53887	0.179944	standard
3.54186	0.184473	standard
3.54887	0.186722	standard
3.55174	0.1826	standard
3.55908	0.0163673	standard
3.56946	0.00820079	standard
4.7901	0.108602	standard
4.81013	0.21584	standard
4.85001	0.21584	standard
4.87004	0.108602	standard
6.31698	0.112143	standard
6.32038	0.150309	standard
6.32293	0.119026	standard
6.41706	0.104313	standard
6.42102	0.178889	standard
6.42496	0.0981914	standard
7.46505	0.11553	standard
7.46777	0.149029	standard
7.46829	0.149029	standard
7.471	0.11553	standard
0.865595	1.00001	standard
0.874911	0.999363	standard
1.82736	0.00200429	standard
1.83668	0.011111	standard
1.84597	0.0360029	standard
1.85532	0.0706134	standard
1.86465	0.0876281	standard
1.87396	0.0693985	standard
1.88329	0.0367912	standard
1.8926	0.0116565	standard
1.90193	0.00201529	standard
3.52253	0.00947168	standard
3.53219	0.0175354	standard
3.53903	0.172206	standard
3.54229	0.178115	standard
3.54839	0.179154	standard
3.55158	0.174661	standard
3.5585	0.016738	standard
3.56809	0.010457	standard
4.79099	0.111703	standard
4.80964	0.212408	standard
4.8505	0.212408	standard
4.86915	0.111702	standard
6.31714	0.11132	standard
6.32021	0.152824	standard
6.32277	0.117681	standard
6.41735	0.104287	standard
6.42102	0.17896	standard
6.42467	0.0985742	standard
7.46521	0.114454	standard
7.46803	0.152165	standard
7.47084	0.114454	standard
0.865893	0.996242	standard
0.874629	1.00009	standard
1.82973	0.00200388	standard
1.83839	0.0108178	standard
1.84714	0.036488	standard
1.85589	0.0707066	standard
1.86464	0.0873607	standard
1.87337	0.0708274	standard
1.88212	0.0368067	standard
1.89089	0.0117025	standard
1.89955	0.00202053	standard
3.52381	0.010843	standard
3.5327	0.0187094	standard
3.53921	0.168072	standard
3.5427	0.173508	standard
3.54802	0.174321	standard
3.55141	0.167733	standard
3.55788	0.0174703	standard
3.56681	0.0119383	standard
4.79178	0.114422	standard
4.80924	0.209279	standard
4.8509	0.209279	standard
4.86835	0.114422	standard
6.31734	0.112008	standard
6.32031	0.149645	standard
6.32258	0.118057	standard
6.41754	0.10365	standard
6.42102	0.178865	standard
6.42438	0.099268	standard
7.46541	0.11498	standard
7.46782	0.148544	standard
7.46824	0.148544	standard
7.47065	0.11498	standard
0.866373	1.00012	standard
0.874162	0.999789	standard
1.8336	0.0020135	standard
1.84133	0.0112325	standard
1.84907	0.0365956	standard
1.85683	0.0711867	standard
1.86463	0.0889708	standard
1.87238	0.0704974	standard
1.88015	0.0365402	standard
1.88791	0.0112666	standard
1.8957	0.00200715	standard
3.52579	0.0130111	standard
3.53372	0.0216129	standard
3.53948	0.159312	standard
3.54343	0.167957	standard
3.54729	0.168605	standard
3.55113	0.159007	standard
3.55699	0.0204319	standard
3.56483	0.0154905	standard
4.79297	0.119518	standard
4.80855	0.204786	standard
4.85159	0.204786	standard
4.86716	0.119518	standard
6.31773	0.114401	standard
6.32017	0.151816	standard
6.32231	0.117192	standard
6.41793	0.103574	standard
6.42102	0.179306	standard
6.42399	0.0998974	standard
7.46567	0.114341	standard
7.46803	0.150502	standard
7.47039	0.114341	standard
0.866586	1.00001	standard
0.873938	0.999926	standard
1.83518	0.00201927	standard
1.84252	0.0116126	standard
1.84987	0.0368719	standard
1.85724	0.0712912	standard
1.86462	0.0887561	standard
1.87198	0.0718009	standard
1.87932	0.0365887	standard
1.88671	0.011662	standard
1.89401	0.0020224	standard
3.52668	0.0145708	standard
3.53409	0.0233129	standard
3.53968	0.156204	standard
3.54364	0.167036	standard
3.54698	0.16741	standard
3.55104	0.156227	standard
3.55653	0.0230419	standard
3.56394	0.0167634	standard
4.79347	0.121706	standard
4.80825	0.202844	standard
4.85189	0.202844	standard
4.86667	0.121706	standard
6.31781	0.114283	standard
6.32028	0.149873	standard
6.3221	0.119415	standard
6.41813	0.103863	standard
6.42102	0.179296	standard
6.4239	0.0993259	standard
7.46588	0.11682	standard
7.46778	0.148869	standard
7.46828	0.148869	standard
7.47017	0.11682	standard
0.866785	1.00001	standard
0.873771	0.997889	standard
1.83667	0.0020112	standard
1.84361	0.0112787	standard
1.8506	0.0364969	standard
1.8576	0.070979	standard
1.86462	0.0885157	standard
1.87158	0.0707425	standard
1.87861	0.0367737	standard
1.88556	0.0116249	standard
1.89252	0.00201752	standard
3.52737	0.0166702	standard
3.53448	0.0230719	standard
3.53977	0.153596	standard
3.54395	0.167827	standard
3.54667	0.167579	standard
3.55092	0.15181	standard
3.55615	0.0248907	standard
3.56325	0.018775	standard
4.79397	0.123473	standard
4.80795	0.2007	standard
4.85219	0.2007	standard
4.86617	0.123473	standard
6.31787	0.11193	standard
6.32027	0.151228	standard
6.322	0.119666	standard
6.41822	0.103042	standard
6.42102	0.179091	standard
6.4237	0.0999405	standard
7.46598	0.117207	standard
7.4678	0.150361	standard
7.47011	0.11431	standard
0.867577	1.00001	standard
0.872947	0.997245	standard
1.84311	0.00201433	standard
1.84845	0.0114116	standard
1.85382	0.0368721	standard
1.85918	0.0715952	standard
1.86456	0.0885489	standard
1.86996	0.0709961	standard
1.87533	0.036898	standard
1.88069	0.0116282	standard
1.88609	0.00201133	standard
3.53064	0.0247576	standard
3.53601	0.0314998	standard
3.54016	0.141055	standard
3.54531	0.255436	standard
3.55056	0.139732	standard
3.5546	0.0307483	standard
3.55998	0.0252145	standard
4.79595	0.131994	standard
4.80666	0.192094	standard
4.85348	0.192094	standard
4.86419	0.131994	standard
6.31845	0.1152	standard
6.32025	0.148319	standard
6.32155	0.11897	standard
6.4189	0.102961	standard
6.42102	0.178975	standard
6.42313	0.099638	standard
7.46639	0.114071	standard
7.46803	0.152525	standard
7.46967	0.114071	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-(2-furylmethyl)-N'-isobutylthiourea

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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