3-(5-Chloro-2-thienyl)-1-methyl-4,5-dihydro-1H-pyrazole

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01893
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H9ClN2S/c1-11-5-4-6(10-11)7-2-3-8(9)12-7/h2-3H,4-5H2,1H3
	Note 1	20,21?18,19
	Note 2	16?17

Sample description:

Compound	Type	Concentration
3-(5-Chloro-2-thienyl)-1-methyl-4,5-dihydro-1H-pyrazole	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

	13	14	15	16	17	18	19	20	21
13	2.799	-14.0	-14.0	0	0	0	0	0	0
14	0	2.799	-14.0	0	0	0	0	0	0
15	0	0	2.799	0	0	0	0	0	0
16	0	0	0	7.159	4.294	0	0	0	0
17	0	0	0	0	7.027	0	0	0	0
18	0	0	0	0	0	3.116	-14.0	9.442	9.442
19	0	0	0	0	0	0	3.116	9.442	9.442
20	0	0	0	0	0	0	0	3.212	-14.0
21	0	0	0	0	0	0	0	0	3.212

Spectra

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

PPM	Amplitude	Peak Type
2.79943	1.0	standard
3.09777	0.0789544	standard
3.10006	0.0831801	standard
3.1154	0.229663	standard
3.13036	0.172952	standard
3.19732	0.172906	standard
3.21238	0.230522	standard
3.2276	0.0823205	standard
3.23004	0.0779157	standard
7.0232	0.166852	standard
7.0303	0.183843	standard
7.15511	0.183776	standard
7.16222	0.166911	standard
2.79944	1.0	standard
3.16386	0.970633	standard
3.41404	0.0219581	standard
6.95575	0.081389	standard
7.06268	0.314376	standard
7.12274	0.314387	standard
7.22963	0.0818131	standard
2.79943	1.0	standard
2.98069	0.0330031	standard
3.16388	0.822735	standard
3.34609	0.0256171	standard
3.48485	0.00797213	standard
6.98264	0.102334	standard
7.05362	0.262743	standard
7.1318	0.262761	standard
7.20277	0.102817	standard
2.79943	1.0	standard
2.91681	0.0216231	standard
2.9435	0.0175601	standard
3.01481	0.0322811	standard
3.1193	0.272614	standard
3.16383	0.679776	standard
3.20848	0.271755	standard
3.3127	0.029533	standard
3.3818	0.0106971	standard
3.40823	0.011106	standard
6.99516	0.118033	standard
7.04845	0.240602	standard
7.13697	0.240601	standard
7.19026	0.11803	standard
2.79943	1.0	standard
2.94359	0.0179733	standard
2.97231	0.016006	standard
3.02575	0.0333251	standard
3.11827	0.264743	standard
3.16383	0.604164	standard
3.2095	0.263655	standard
3.30186	0.0314173	standard
3.35492	0.0123063	standard
3.38349	0.0124611	standard
6.99905	0.123296	standard
7.04645	0.233009	standard
7.13897	0.233009	standard
7.18636	0.123295	standard
2.79943	1.0	standard
2.96373	0.0173083	standard
2.99398	0.0166301	standard
3.03437	0.0347082	standard
3.11768	0.259583	standard
3.16087	0.528664	standard
3.16667	0.528212	standard
3.2101	0.259099	standard
3.29328	0.033322	standard
3.3336	0.0143431	standard
3.3638	0.013939	standard
7.00218	0.127887	standard
7.04485	0.227427	standard
7.14056	0.227426	standard
7.18324	0.127886	standard
2.79943	1.0	standard
3.04931	0.0309289	standard
3.07347	0.0573162	standard
3.07835	0.053328	standard
3.11511	0.232671	standard
3.14997	0.26186	standard
3.1777	0.261815	standard
3.21265	0.233356	standard
3.24931	0.0531462	standard
3.25421	0.0571151	standard
3.27837	0.0306409	standard
7.01532	0.150437	standard
7.03673	0.201562	standard
7.14869	0.201479	standard
7.17009	0.150495	standard
2.79943	1.0	standard
3.075	0.0456996	standard
3.08599	0.0592476	standard
3.10063	0.0712741	standard
3.11533	0.213004	standard
3.13861	0.186743	standard
3.14268	0.205408	standard
3.18509	0.205389	standard
3.18916	0.18672	standard
3.21244	0.212962	standard
3.22715	0.0712432	standard
3.24168	0.0591799	standard
3.25278	0.0455404	standard
7.01936	0.158544	standard
7.03356	0.19262	standard
7.15185	0.19262	standard
7.16606	0.158544	standard
2.79943	1.0	standard
3.08683	0.0580432	standard
3.09295	0.067113	standard
3.10807	0.0994015	standard
3.11543	0.212438	standard
3.13452	0.174467	standard
3.13713	0.184192	standard
3.19052	0.182494	standard
3.19331	0.172349	standard
3.21236	0.213883	standard
3.21973	0.0988526	standard
3.23482	0.06706	standard
3.24094	0.0579925	standard
7.02133	0.162867	standard
7.03198	0.188023	standard
7.15343	0.187967	standard
7.16409	0.162922	standard
2.79943	1.0	standard
3.09342	0.06825	standard
3.09726	0.0746074	standard
3.11543	0.220177	standard
3.13169	0.169995	standard
3.13323	0.174868	standard
3.19444	0.174821	standard
3.19599	0.169936	standard
3.21235	0.220125	standard
3.23052	0.0750015	standard
3.23425	0.0687447	standard
7.02241	0.165241	standard
7.03099	0.184919	standard
7.15442	0.185464	standard
7.16301	0.164765	standard
2.79943	1.0	standard
3.09777	0.0789523	standard
3.10006	0.0831771	standard
3.1154	0.229645	standard
3.13036	0.172948	standard
3.19732	0.172902	standard
3.21238	0.230504	standard
3.2276	0.0823185	standard
3.23004	0.0779137	standard
7.0232	0.167082	standard
7.0303	0.18345	standard
7.15511	0.183822	standard
7.16222	0.167101	standard
2.79943	1.0	standard
3.10071	0.087564	standard
3.10219	0.0905479	standard
3.11537	0.239262	standard
3.12832	0.170839	standard
3.19949	0.175576	standard
3.21241	0.242758	standard
3.22562	0.0921561	standard
3.2269	0.0894858	standard
7.02369	0.167964	standard
7.02981	0.182526	standard
7.15561	0.182783	standard
7.16162	0.168246	standard
2.79943	1.0	standard
3.10199	0.0928081	standard
3.10303	0.0950227	standard
3.11535	0.246652	standard
3.12741	0.172595	standard
3.20026	0.172538	standard
3.21244	0.248861	standard
3.22474	0.0949857	standard
3.22579	0.092777	standard
7.02399	0.168648	standard
7.02961	0.182346	standard
7.15581	0.18224	standard
7.16143	0.168746	standard
2.79943	1.0	standard
3.10369	0.098382	standard
3.11533	0.25234	standard
3.12675	0.170739	standard
3.201	0.176023	standard
3.21244	0.252332	standard
3.22398	0.0984473	standard
7.02419	0.168962	standard
7.02951	0.18174	standard
7.1559	0.18174	standard
7.16123	0.168962	standard
2.79943	1.0	standard
3.10485	0.108329	standard
3.11533	0.263823	standard
3.12557	0.175679	standard
3.20211	0.175603	standard
3.21245	0.263789	standard
3.22276	0.104766	standard
7.02448	0.170371	standard
7.02922	0.180284	standard
7.1562	0.180326	standard
7.16093	0.170332	standard
2.79943	1.0	standard
3.10535	0.11095	standard
3.11536	0.267672	standard
3.12511	0.17662	standard
3.20266	0.176636	standard
3.21244	0.272155	standard
3.22232	0.111004	standard
7.02458	0.170424	standard
7.02912	0.179879	standard
7.1563	0.179879	standard
7.16084	0.170424	standard
2.79943	1.0	standard
3.10587	0.113999	standard
3.11533	0.272566	standard
3.12467	0.17828	standard
3.20311	0.178298	standard
3.2124	0.277165	standard
3.22181	0.114058	standard
7.02468	0.170925	standard
7.02892	0.179898	standard
7.1565	0.179898	standard
7.16074	0.170925	standard
2.79943	1.0	standard
3.10821	0.128741	standard
3.11546	0.290451	standard
3.12273	0.179072	standard
3.20505	0.179117	standard
3.21227	0.301969	standard
3.21952	0.133888	standard
7.02517	0.173987	standard
7.02853	0.175967	standard
7.15689	0.175958	standard
7.16025	0.173796	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

3-(5-Chloro-2-thienyl)-1-methyl-4,5-dihydro-1H-pyrazole

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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