Cyclopentan-1-one oxime

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02528
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H9NO/c7-6-5-3-1-2-4-5/h7H,1-4H2
	Note 1	12,13?14,15
	Note 2	8,9?10,11

Sample description:

Compound	Type	Concentration
Cyclopentan-1-one oxime	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

	8	9	10	11	12	13	14	15
8	1.771	-14.0	7.097	7.097	7.885	7.885	0	0
9	0	1.771	7.097	7.097	7.885	7.885	0	0
10	0	0	1.744	-14.0	0	0	7.885	7.885
11	0	0	0	1.744	0	0	7.885	7.885
12	0	0	0	0	2.408	-14.0	0	0
13	0	0	0	0	0	2.408	0	0
14	0	0	0	0	0	0	2.339	-14.0
15	0	0	0	0	0	0	0	2.339

Spectra

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

PPM	Amplitude	Peak Type
1.71567	0.0522417	standard
1.71938	0.0725607	standard
1.73026	0.278188	standard
1.74334	0.539595	standard
1.75212	0.654859	standard
1.75716	0.775732	standard
1.76214	0.656388	standard
1.77097	0.542016	standard
1.7841	0.280321	standard
1.79524	0.0766118	standard
1.79816	0.0597609	standard
2.30332	0.00920813	standard
2.30976	0.0172562	standard
2.32624	0.451714	standard
2.33889	1.00005	standard
2.35169	0.504504	standard
2.37113	0.015951	standard
2.3954	0.516946	standard
2.40814	0.985356	standard
2.42094	0.44456	standard
2.4373	0.016588	standard
1.75724	0.914563	standard
1.82081	0.7023	standard
1.91643	0.923191	standard
2.17396	0.58184	standard
2.24036	0.710662	standard
2.3385	1.0	standard
2.4061	0.943059	standard
2.49765	0.3635	standard
2.58781	0.251048	standard
1.61724	0.30332	standard
1.6871	0.534391	standard
1.7456	1.0	standard
1.79621	0.691053	standard
1.87189	0.665561	standard
1.99048	0.133734	standard
2.02771	0.10099	standard
2.10656	0.0823251	standard
2.23164	0.439381	standard
2.30531	0.682477	standard
2.33912	0.966532	standard
2.40745	0.889251	standard
1.65461	0.308089	standard
1.70377	0.539502	standard
1.7498	1.0	standard
1.82504	0.502998	standard
1.84465	0.532669	standard
1.94271	0.0913144	standard
2.11906	0.0368891	standard
2.25249	0.376916	standard
2.3383	0.913252	standard
2.40836	0.876172	standard
2.50322	0.217001	standard
1.66842	0.311764	standard
1.70987	0.558307	standard
1.75149	1.0	standard
1.81629	0.508343	standard
1.83338	0.505739	standard
1.92505	0.0868056	standard
2.14376	0.0323341	standard
2.17069	0.03882	standard
2.26045	0.373997	standard
2.33737	0.985283	standard
2.4083	0.893408	standard
2.49394	0.224602	standard
1.60294	0.041569	standard
1.71472	0.538279	standard
1.7526	0.93169	standard
1.91035	0.0790062	standard
2.1629	0.0273451	standard
2.18532	0.0339051	standard
2.26745	0.345268	standard
2.33851	1.0	standard
2.40869	0.869582	standard
2.48593	0.219282	standard
1.6551	0.030656	standard
1.67301	0.0660924	standard
1.70355	0.260553	standard
1.71803	0.338966	standard
1.74216	0.853331	standard
1.75617	1.0	standard
1.7748	0.92361	standard
1.80871	0.320899	standard
1.84073	0.0782258	standard
1.85378	0.04305	standard
2.25708	0.0269	standard
2.30114	0.415484	standard
2.33905	0.940243	standard
2.37106	0.69042	standard
2.40842	0.916702	standard
2.44811	0.332779	standard
1.68586	0.03086	standard
1.69615	0.0529117	standard
1.71678	0.218692	standard
1.74357	0.943173	standard
1.75606	0.767002	standard
1.76989	1.00002	standard
1.79666	0.24827	standard
1.81851	0.0613556	standard
1.82626	0.0395471	standard
2.28159	0.018841	standard
2.28762	0.021952	standard
2.31353	0.347412	standard
2.32408	0.230818	standard
2.33899	0.774984	standard
2.36527	0.351375	standard
2.3827	0.405936	standard
2.39236	0.21071	standard
2.40823	0.760606	standard
2.4241	0.213246	standard
2.43445	0.303756	standard
2.46033	0.0196511	standard
1.70073	0.0431133	standard
1.70751	0.0697786	standard
1.72367	0.278959	standard
1.7439	0.731744	standard
1.747	0.775947	standard
1.75599	0.84168	standard
1.75797	0.839259	standard
1.76695	0.793588	standard
1.77008	0.752586	standard
1.79032	0.298691	standard
1.80703	0.0793345	standard
1.81236	0.0525066	standard
2.29283	0.0192565	standard
2.29847	0.0232027	standard
2.31987	0.441462	standard
2.33896	1.00025	standard
2.35841	0.455747	standard
2.37396	0.064967	standard
2.38906	0.502842	standard
2.40814	0.985136	standard
2.42768	0.40449	standard
2.44902	0.0216672	standard
2.45482	0.0181238	standard
1.70971	0.0479802	standard
1.71475	0.0736843	standard
1.72757	0.277476	standard
1.74354	0.60683	standard
1.74997	0.614561	standard
1.75463	0.759184	standard
1.75705	0.751852	standard
1.75965	0.761028	standard
1.77064	0.614347	standard
1.78657	0.27961	standard
1.7999	0.0767615	standard
1.80394	0.0559063	standard
2.30548	0.020736	standard
2.32365	0.44017	standard
2.33889	1.00005	standard
2.35435	0.485262	standard
2.3736	0.0296773	standard
2.3929	0.505377	standard
2.40816	0.982628	standard
2.42368	0.426443	standard
2.44172	0.0197382	standard
1.71567	0.052209	standard
1.71938	0.0725157	standard
1.73026	0.278032	standard
1.74334	0.539787	standard
1.75212	0.654446	standard
1.75716	0.775223	standard
1.76214	0.655972	standard
1.77097	0.542187	standard
1.7841	0.280139	standard
1.79524	0.0765628	standard
1.79816	0.0597229	standard
2.30335	0.00920313	standard
2.30976	0.0172472	standard
2.32624	0.451418	standard
2.33889	1.00005	standard
2.35169	0.504821	standard
2.37113	0.015945	standard
2.3954	0.516602	standard
2.40814	0.985175	standard
2.42094	0.444267	standard
2.4373	0.016579	standard
1.71993	0.0567579	standard
1.72276	0.0735381	standard
1.73216	0.27953	standard
1.74332	0.514727	standard
1.75238	0.569595	standard
1.75717	0.434465	standard
1.76193	0.571456	standard
1.77105	0.520386	standard
1.78225	0.277711	standard
1.79184	0.0750259	standard
1.79409	0.0614242	standard
2.31237	0.0134496	standard
2.32814	0.462229	standard
2.33888	1.00018	standard
2.34992	0.516742	standard
2.39718	0.519103	standard
2.40813	0.986185	standard
2.41903	0.461185	standard
2.43471	0.013283	standard
1.72163	0.0582421	standard
1.72405	0.073371	standard
1.73288	0.278886	standard
1.74329	0.505091	standard
1.75189	0.499917	standard
1.75386	0.52655	standard
1.75726	0.365812	standard
1.76052	0.522735	standard
1.76256	0.497086	standard
1.77108	0.505465	standard
1.78146	0.276368	standard
1.79055	0.075165	standard
1.79241	0.0633124	standard
2.3132	0.0117404	standard
2.32883	0.462358	standard
2.33889	1.0001	standard
2.34918	0.52282	standard
2.39788	0.520619	standard
2.40812	0.984461	standard
2.41829	0.46312	standard
2.43382	0.011627	standard
1.72306	0.0594272	standard
1.72529	0.0734121	standard
1.73357	0.279479	standard
1.74328	0.499071	standard
1.75055	0.452218	standard
1.7534	0.443063	standard
1.76102	0.446396	standard
1.76343	0.454913	standard
1.77116	0.506277	standard
1.78082	0.277154	standard
1.78937	0.0752677	standard
1.79102	0.0645596	standard
2.3138	0.0101921	standard
2.32946	0.467636	standard
2.33889	1.00009	standard
2.34851	0.526333	standard
2.39851	0.521537	standard
2.40812	0.988719	standard
2.41765	0.465642	standard
2.43322	0.0100901	standard
1.72551	0.0625971	standard
1.72727	0.0736673	standard
1.73462	0.283242	standard
1.74325	0.490935	standard
1.75022	0.4341	standard
1.75703	0.361858	standard
1.76424	0.433937	standard
1.7712	0.493321	standard
1.77975	0.279902	standard
1.78733	0.075937	standard
2.31471	0.00748603	standard
2.33052	0.479389	standard
2.33888	1.00028	standard
2.34748	0.525236	standard
2.39955	0.520847	standard
2.40811	0.989257	standard
2.41655	0.479009	standard
2.43229	0.00745778	standard
1.72659	0.0651669	standard
1.72807	0.0746286	standard
1.73507	0.286753	standard
1.74322	0.49141	standard
1.75002	0.429998	standard
1.75694	0.368644	standard
1.76448	0.428257	standard
1.77122	0.48914	standard
1.77942	0.284133	standard
1.78652	0.0763943	standard
2.33096	0.48077	standard
2.33889	1.00026	standard
2.34706	0.525174	standard
2.39997	0.522558	standard
2.40811	0.992692	standard
2.41609	0.483282	standard
1.72759	0.0656538	standard
1.72883	0.0746917	standard
1.73558	0.28662	standard
1.7432	0.492595	standard
1.74993	0.423071	standard
1.75726	0.349249	standard
1.76461	0.429666	standard
1.77125	0.487817	standard
1.77903	0.291286	standard
1.78576	0.0764329	standard
2.33136	0.487581	standard
2.33889	1.00015	standard
2.34667	0.520157	standard
2.40035	0.519666	standard
2.40811	0.991705	standard
2.4157	0.486766	standard
1.73216	0.0787812	standard
1.73739	0.314691	standard
1.7432	0.514735	standard
1.74876	0.426386	standard
1.75436	0.171986	standard
1.76026	0.180748	standard
1.76576	0.422562	standard
1.77132	0.51392	standard
1.77712	0.313484	standard
1.78243	0.0810229	standard
2.33304	0.502479	standard
2.33891	1.00003	standard
2.3449	0.514667	standard
2.40208	0.515918	standard
2.40807	0.996312	standard
2.41396	0.49996	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Cyclopentan-1-one oxime

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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