2-Isopropyl-6-methyl-4-pyrimidinol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01288
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
	Note 1	21 missing? or very broad

Sample description:

Compound	Type	Concentration
2-Isopropyl-6-methyl-4-pyrimidinol	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

	12	13	14	15	16	17	18	19	20	21	22
12	1.27	-14.0	-14.0	0	0	0	0	0	0	0	7.336
13	0	1.27	-14.0	0	0	0	0	0	0	0	7.336
14	0	0	1.27	0	0	0	0	0	0	0	7.336
15	0	0	0	1.27	-14.0	-14.0	0	0	0	0	7.336
16	0	0	0	0	1.27	-14.0	0	0	0	0	7.336
17	0	0	0	0	0	1.27	0	0	0	0	7.336
18	0	0	0	0	0	0	2.29	-14.0	-14.0	0	0
19	0	0	0	0	0	0	0	2.29	-14.0	0	0
20	0	0	0	0	0	0	0	0	2.29	0	0
21	0	0	0	0	0	0	0	0	0	7.0	0
22	0	0	0	0	0	0	0	0	0	0	2.924

Spectra

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

PPM	Amplitude	Peak Type
1.26368	0.999637	standard
1.27587	1.00082	standard
2.28991	0.977362	standard
2.88754	0.00638246	standard
2.89967	0.0319548	standard
2.91191	0.0765644	standard
2.92415	0.100591	standard
2.93636	0.0772381	standard
2.94854	0.0329231	standard
2.96077	0.00638835	standard
7.00007	0.321433	standard
1.1769	0.754661	standard
1.35439	1.0	standard
2.28991	0.974927	standard
2.58112	0.050353	standard
2.65467	0.0213021	standard
2.75256	0.0682741	standard
2.94072	0.0680492	standard
3.11906	0.0430283	standard
3.3081	0.0197601	standard
3.49715	0.00435213	standard
7.00007	0.318719	standard
1.20731	0.84758	standard
1.32809	1.0	standard
2.28991	0.966473	standard
2.57363	0.0131911	standard
2.68988	0.0392413	standard
2.80877	0.067114	standard
2.93196	0.075443	standard
3.0531	0.0526803	standard
3.17698	0.0222482	standard
3.30176	0.00475913	standard
7.00007	0.314086	standard
1.223	0.890952	standard
1.31413	1.0	standard
2.28991	0.962256	standard
2.65789	0.009792	standard
2.74669	0.0355621	standard
2.83749	0.0687551	standard
2.92905	0.082002	standard
3.0207	0.05794	standard
3.11254	0.024222	standard
3.20555	0.00501912	standard
7.00007	0.314467	standard
1.22826	0.904588	standard
1.30937	1.0	standard
2.28991	0.959992	standard
2.6865	0.00906813	standard
2.76585	0.0349925	standard
2.84699	0.0674806	standard
2.92816	0.084652	standard
3.00969	0.0600331	standard
3.09121	0.0254461	standard
3.17361	0.00511412	standard
7.00007	0.31324	standard
1.23248	0.91737	standard
1.30554	1.00002	standard
2.28991	0.960801	standard
2.70952	0.00862213	standard
2.78137	0.03433	standard
2.85436	0.0689941	standard
2.92765	0.0850913	standard
3.00096	0.0633531	standard
3.07425	0.0258511	standard
3.14832	0.00521325	standard
7.00007	0.313186	standard
1.25129	0.98057	standard
1.28791	1.00001	standard
2.28991	0.972009	standard
2.81539	0.00717803	standard
2.85183	0.0301269	standard
2.88842	0.0717559	standard
2.92507	0.0946853	standard
2.96183	0.0746823	standard
2.9985	0.032152	standard
3.03507	0.00580212	standard
7.00007	0.318477	standard
1.25749	0.998593	standard
1.28193	1.00021	standard
2.28991	0.977056	standard
2.85127	0.00641435	standard
2.87568	0.0317464	standard
2.90007	0.0750453	standard
2.92454	0.0985178	standard
2.94893	0.0755149	standard
2.97344	0.0331148	standard
2.99782	0.00642625	standard
7.00007	0.318193	standard
1.26061	0.997119	standard
1.27894	1.00029	standard
2.28991	0.974567	standard
2.86931	0.00635865	standard
2.88763	0.0314632	standard
2.90596	0.0753571	standard
2.92429	0.0986084	standard
2.94264	0.0760574	standard
2.96099	0.0322232	standard
2.9793	0.00636912	standard
7.00007	0.319099	standard
1.26244	1.00001	standard
1.27711	0.999599	standard
2.28991	0.973387	standard
2.88021	0.00634121	standard
2.89482	0.030875	standard
2.90954	0.0750935	standard
2.92419	0.0985734	standard
2.93888	0.075135	standard
2.95352	0.0325302	standard
2.9682	0.00636333	standard
7.00007	0.317556	standard
1.26368	1.00071	standard
1.27587	1.00082	standard
2.28991	0.974903	standard
2.88754	0.00638746	standard
2.89967	0.0318635	standard
2.91191	0.0770143	standard
2.92415	0.0984152	standard
2.93639	0.0756292	standard
2.94854	0.0324755	standard
2.96077	0.00638246	standard
7.00007	0.317385	standard
1.26454	1.00017	standard
1.27501	0.99981	standard
2.28991	0.973703	standard
2.89269	0.00634725	standard
2.90312	0.031342	standard
2.91365	0.0746492	standard
2.92412	0.0997253	standard
2.93457	0.0750396	standard
2.94506	0.0318438	standard
2.95552	0.00635334	standard
7.00007	0.31949	standard
1.2649	1.00008	standard
1.27468	1.00021	standard
2.28991	0.975237	standard
2.89477	0.00633711	standard
2.90451	0.0304223	standard
2.91434	0.0762345	standard
2.92411	0.100716	standard
2.93387	0.076306	standard
2.94367	0.0328559	standard
2.95344	0.00637639	standard
7.00007	0.318854	standard
1.26522	1.00001	standard
1.27438	0.998638	standard
2.28991	0.972966	standard
2.89656	0.00632116	standard
2.90578	0.0314955	standard
2.91493	0.0752951	standard
2.92407	0.0983743	standard
2.93327	0.0755803	standard
2.94238	0.0325326	standard
2.95155	0.00635126	standard
7.00007	0.318011	standard
1.26571	1.00003	standard
1.27386	0.997915	standard
2.28991	0.973563	standard
2.89963	0.0063685	standard
2.90776	0.032717	standard
2.91592	0.0772241	standard
2.92404	0.10101	standard
2.93218	0.0768385	standard
2.94038	0.0329059	standard
2.94848	0.0063745	standard
7.00007	0.313977	standard
1.26593	1.00032	standard
1.27364	1.0	standard
2.28991	0.973786	standard
2.90092	0.00634622	standard
2.90866	0.031251	standard
2.91632	0.0753395	standard
2.92404	0.100898	standard
2.93179	0.0754181	standard
2.93949	0.0320843	standard
2.94719	0.00636531	standard
7.00007	0.317443	standard
1.26611	1.00003	standard
1.27345	0.998058	standard
2.28991	0.973275	standard
2.90211	0.00636442	standard
2.90935	0.0318264	standard
2.91672	0.0754644	standard
2.92404	0.0998221	standard
2.93139	0.076197	standard
2.93869	0.0323697	standard
2.946	0.00636542	standard
7.00007	0.318442	standard
1.267	1.00001	standard
1.27265	0.998775	standard
2.28991	0.973686	standard
2.90716	0.0063755	standard
2.91272	0.0322311	standard
2.91839	0.0757278	standard
2.92403	0.100066	standard
2.92966	0.0769456	standard
2.93532	0.0322039	standard
2.94095	0.00636033	standard
7.00007	0.31748	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Isopropyl-6-methyl-4-pyrimidinol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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