Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.13330
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8ClNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
	Note 1	19,20 missing (saturated?)

Sample description:

Compound	Type	Concentration
Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate	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
13	1.339	-14.0	-14.0	0	0	0	7.195	7.195
14	0	1.339	-14.0	0	0	0	7.195	7.195
15	0	0	1.339	0	0	0	7.195	7.195
16	0	0	0	2.609	-14.0	-14.0	0	0
17	0	0	0	0	2.609	-14.0	0	0
18	0	0	0	0	0	2.609	0	0
19	0	0	0	0	0	0	4.307	10.01
20	0	0	0	0	0	0	0	4.287

Spectra

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

PPM	Amplitude	Peak Type
1.32659	0.260518	standard
1.33861	0.509316	standard
1.35058	0.260732	standard
2.60909	1.0	standard
4.2574	0.00938312	standard
4.26953	0.0293265	standard
4.27403	0.042619	standard
4.28599	0.122097	standard
4.29563	0.1441	standard
4.29783	0.144077	standard
4.30743	0.122317	standard
4.31936	0.04245	standard
4.3239	0.0289641	standard
4.33599	0.009353	standard
1.1543	0.213743	standard
1.33333	0.484001	standard
1.51224	0.272538	standard
2.60909	1.0	standard
4.0361	0.096916	standard
4.21413	0.244628	standard
4.39308	0.221572	standard
4.57342	0.0694192	standard
1.21659	0.234016	standard
1.33622	0.49777	standard
1.45581	0.268677	standard
2.60909	1.0	standard
4.12084	0.0943515	standard
4.24034	0.249565	standard
4.3599	0.238268	standard
4.47972	0.0775921	standard
1.24748	0.245071	standard
1.33727	0.502423	standard
1.427	0.267295	standard
2.60909	1.0	standard
4.16411	0.0912413	standard
4.25375	0.249906	standard
4.34357	0.246705	standard
4.43338	0.0826738	standard
1.2577	0.248313	standard
1.33754	0.50451	standard
1.41735	0.264444	standard
2.60909	1.0	standard
4.17864	0.0896706	standard
4.25837	0.248654	standard
4.33816	0.247877	standard
4.41803	0.0840342	standard
1.26589	0.251211	standard
1.33775	0.505342	standard
1.40958	0.263725	standard
2.60909	1.0	standard
4.19026	0.0879682	standard
4.26203	0.247294	standard
4.33392	0.248919	standard
4.40575	0.085988	standard
1.30246	0.258957	standard
1.3384	0.508432	standard
1.37431	0.260026	standard
2.60909	1.0	standard
4.19136	0.00354813	standard
4.24321	0.0737447	standard
4.27906	0.213876	standard
4.31498	0.221458	standard
4.35086	0.0791241	standard
4.40208	0.003601	standard
1.31453	0.260062	standard
1.33851	0.508912	standard
1.3625	0.260344	standard
2.60909	1.0	standard
4.2248	0.00495522	standard
4.25845	0.0554353	standard
4.26341	0.0577101	standard
4.28255	0.155842	standard
4.28716	0.157025	standard
4.30654	0.158058	standard
4.31101	0.15686	standard
4.33058	0.0589578	standard
4.33481	0.0570172	standard
4.36859	0.00503533	standard
1.32057	0.260692	standard
1.33856	0.509978	standard
1.35655	0.260698	standard
2.60909	1.0	standard
4.24128	0.00649724	standard
4.25965	0.021403	standard
4.26629	0.047874	standard
4.27349	0.0549135	standard
4.28436	0.132357	standard
4.29121	0.135564	standard
4.30231	0.135517	standard
4.30912	0.132312	standard
4.31639	0.043436	standard
4.32023	0.0547151	standard
4.32698	0.0481857	standard
4.33381	0.0214863	standard
4.35211	0.00659124	standard
1.32422	0.260687	standard
1.33856	0.508874	standard
1.35296	0.2605	standard
2.60909	1.0	standard
4.25107	0.00800562	standard
4.26565	0.0252858	standard
4.27098	0.0445222	standard
4.27961	0.070097	standard
4.28537	0.122855	standard
4.29367	0.132943	standard
4.29979	0.133239	standard
4.30798	0.122337	standard
4.31388	0.0693357	standard
4.32231	0.044508	standard
4.32783	0.0256167	standard
4.34232	0.00809239	standard
1.32659	0.260185	standard
1.33861	0.509798	standard
1.35058	0.260564	standard
2.60909	1.0	standard
4.2574	0.00937989	standard
4.26953	0.029182	standard
4.27403	0.042601	standard
4.28599	0.122255	standard
4.29563	0.143842	standard
4.29783	0.144004	standard
4.30743	0.122417	standard
4.31936	0.0425	standard
4.3239	0.029072	standard
4.33599	0.00942189	standard
1.3283	0.260593	standard
1.33861	0.509527	standard
1.34884	0.260891	standard
2.60909	1.0	standard
4.26186	0.0105958	standard
4.27223	0.0322848	standard
4.2761	0.0412449	standard
4.28286	0.046678	standard
4.28645	0.140858	standard
4.29671	0.205695	standard
4.30699	0.1409	standard
4.31055	0.0469267	standard
4.31718	0.0411589	standard
4.32116	0.0324371	standard
4.33143	0.0104829	standard
1.329	0.260546	standard
1.33861	0.509052	standard
1.3482	0.260389	standard
2.60909	1.0	standard
4.26364	0.0111376	standard
4.27331	0.0338006	standard
4.27699	0.0406864	standard
4.28311	0.046116	standard
4.2867	0.126514	standard
4.29671	0.175298	standard
4.30665	0.127083	standard
4.31032	0.0457972	standard
4.31639	0.0405603	standard
4.32008	0.0338951	standard
4.32965	0.0112167	standard
1.32959	0.260613	standard
1.33861	0.509636	standard
1.34756	0.260667	standard
2.60909	1.0	standard
4.26522	0.0116687	standard
4.27422	0.0353324	standard
4.27769	0.0402109	standard
4.28338	0.045735	standard
4.28678	0.113319	standard
4.29589	0.131531	standard
4.29747	0.13183	standard
4.30661	0.113324	standard
4.31006	0.0460002	standard
4.3157	0.0401803	standard
4.31913	0.0353313	standard
4.32817	0.0117166	standard
1.33058	0.260357	standard
1.33861	0.509656	standard
1.34656	0.260576	standard
2.60909	1.0	standard
4.2677	0.0125694	standard
4.27576	0.0376854	standard
4.27888	0.0394214	standard
4.28389	0.0479566	standard
4.28682	0.103952	standard
4.29058	0.0537323	standard
4.29488	0.108178	standard
4.29851	0.108136	standard
4.30282	0.0539041	standard
4.3065	0.103681	standard
4.30951	0.0473833	standard
4.31451	0.0393518	standard
4.31763	0.0377908	standard
4.32559	0.0125716	standard
1.331	0.259981	standard
1.33861	0.509222	standard
1.34614	0.260883	standard
2.60909	1.0	standard
4.26879	0.0130004	standard
4.27639	0.0388709	standard
4.27927	0.0391248	standard
4.28406	0.0479536	standard
4.28692	0.101729	standard
4.2914	0.0596652	standard
4.29446	0.104768	standard
4.29893	0.104727	standard
4.30199	0.0593758	standard
4.30647	0.101639	standard
4.30933	0.0481903	standard
4.31402	0.0390136	standard
4.31694	0.0389842	standard
4.3245	0.0129885	standard
1.33138	0.260408	standard
1.33861	0.509234	standard
1.34577	0.260298	standard
2.60909	1.0	standard
4.26978	0.0133955	standard
4.27694	0.039658	standard
4.27977	0.0387331	standard
4.28425	0.0496214	standard
4.28692	0.0998519	standard
4.29208	0.0610351	standard
4.29414	0.104501	standard
4.29925	0.105068	standard
4.30116	0.0624346	standard
4.30641	0.0995849	standard
4.30914	0.048967	standard
4.31363	0.0388495	standard
4.31638	0.0402893	standard
4.32361	0.0133124	standard
1.33306	0.260574	standard
1.33861	0.509367	standard
1.34416	0.260545	standard
2.60909	1.0	standard
4.27384	0.0152232	standard
4.27941	0.0448527	standard
4.28155	0.0374212	standard
4.285	0.0534037	standard
4.28711	0.0934989	standard
4.29261	0.0928613	standard
4.29511	0.0413383	standard
4.29817	0.0410737	standard
4.30071	0.0927341	standard
4.30267	0.0304357	standard
4.30628	0.0932319	standard
4.30839	0.0530093	standard
4.31184	0.0374093	standard
4.31398	0.0453538	standard
4.31945	0.0152934	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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