2-Propylphenol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05262
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
	Note 1	20,16?17,21

Sample description:

Compound	Type	Concentration
2-Propylphenol	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

	11	12	13	14	15	16	17	18	19	20	21
11	0.909	-14.0	-14.0	7.868	7.868	0	0	0	0	0	0
12	0	0.909	-14.0	7.868	7.868	0	0	0	0	0	0
13	0	0	0.909	7.868	7.868	0	0	0	0	0	0
14	0	0	0	1.578	-14.0	0	0	8.276	8.276	0	0
15	0	0	0	0	1.578	0	0	8.276	8.276	0	0
16	0	0	0	0	0	6.936	8.493	0	0	7.229	0
17	0	0	0	0	0	0	7.148	0	0	0	7.713
18	0	0	0	0	0	0	0	2.566	-14.0	0	0
19	0	0	0	0	0	0	0	0	2.566	0	0
20	0	0	0	0	0	0	0	0	0	6.897	0
21	0	0	0	0	0	0	0	0	0	0	7.232

Spectra

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

PPM	Amplitude	Peak Type
0.89597	0.499696	standard
0.909085	1.00082	standard
0.922185	0.517996	standard
1.54434	0.0495244	standard
1.55772	0.206901	standard
1.57113	0.394166	standard
1.5845	0.398442	standard
1.59789	0.20507	standard
1.61125	0.0463359	standard
2.55236	0.340812	standard
2.56614	0.668762	standard
2.57992	0.339676	standard
6.88964	0.238156	standard
6.90167	0.430357	standard
6.92375	0.220081	standard
6.93733	0.274567	standard
6.94952	0.140751	standard
7.13427	0.156382	standard
7.14743	0.310303	standard
7.16089	0.185616	standard
7.22587	0.386422	standard
7.23875	0.287428	standard
0.710613	0.230536	standard
0.761743	0.215028	standard
0.905742	1.0	standard
1.06213	0.755241	standard
1.29872	0.253664	standard
1.48446	0.336316	standard
1.6626	0.263033	standard
1.69362	0.272287	standard
1.86379	0.209165	standard
1.9315	0.0879831	standard
2.06173	0.0646251	standard
2.38964	0.444717	standard
2.56806	0.608166	standard
2.76094	0.185473	standard
2.80493	0.147033	standard
6.888	0.656175	standard
6.9603	0.831964	standard
7.12351	0.654421	standard
7.18394	0.654754	standard
7.33775	0.139503	standard
0.774522	0.306749	standard
0.906	1.0	standard
1.0211	0.707515	standard
1.26819	0.09798	standard
1.38373	0.243104	standard
1.51336	0.357507	standard
1.64415	0.305564	standard
1.77509	0.191339	standard
1.90992	0.056371	standard
2.44091	0.47223	standard
2.56936	0.675171	standard
2.70327	0.248072	standard
6.89094	0.5695	standard
6.9258	0.642436	standard
6.96107	0.625048	standard
7.0079	0.231128	standard
7.06531	0.251549	standard
7.13499	0.459585	standard
7.20378	0.616803	standard
7.23281	0.45046	standard
7.30469	0.126088	standard
0.807778	0.353266	standard
0.906116	1.00001	standard
0.99694	0.666432	standard
1.33856	0.0776605	standard
1.42988	0.229307	standard
1.52922	0.371906	standard
1.62905	0.33338	standard
1.72807	0.191225	standard
1.82851	0.051775	standard
2.46988	0.461459	standard
2.56974	0.708087	standard
2.67156	0.287208	standard
6.89278	0.575969	standard
6.92318	0.641857	standard
6.95386	0.399884	standard
7.04328	0.209608	standard
7.07996	0.131524	standard
7.13739	0.316164	standard
7.15613	0.27068	standard
7.20302	0.594555	standard
7.21975	0.569439	standard
7.28905	0.11765	standard
0.81915	0.366495	standard
0.906151	1.0	standard
0.988526	0.648272	standard
1.36342	0.072268	standard
1.44601	0.223339	standard
1.53468	0.373936	standard
1.62386	0.340537	standard
1.712	0.190355	standard
1.80114	0.0513761	standard
2.47971	0.448919	standard
2.56943	0.711881	standard
2.66015	0.299751	standard
6.84648	0.0992554	standard
6.89394	0.590098	standard
6.92146	0.56804	standard
6.95107	0.357085	standard
7.01072	0.13059	standard
7.02926	0.12488	standard
7.05464	0.135488	standard
7.09051	0.12997	standard
7.13883	0.283087	standard
7.15569	0.245304	standard
7.21504	0.622779	standard
7.26742	0.0986683	standard
7.28371	0.116267	standard
0.828179	0.379156	standard
0.906272	1.0	standard
0.981545	0.631891	standard
1.38367	0.0682422	standard
1.45913	0.218451	standard
1.53901	0.374375	standard
1.61952	0.34587	standard
1.699	0.19024	standard
1.77913	0.0503243	standard
2.48775	0.438328	standard
2.56902	0.711289	standard
2.65079	0.306617	standard
6.8503	0.097447	standard
6.89509	0.610549	standard
6.91846	0.515572	standard
6.94894	0.332773	standard
7.02081	0.134127	standard
7.06462	0.116953	standard
7.09039	0.12454	standard
7.13993	0.261939	standard
7.15523	0.228498	standard
7.21254	0.654165	standard
7.25731	0.0926783	standard
7.27892	0.118095	standard
0.868939	0.439113	standard
0.908101	1.00005	standard
0.947194	0.557495	standard
1.47863	0.0539103	standard
1.51842	0.210071	standard
1.55848	0.382823	standard
1.59861	0.37315	standard
1.63871	0.194015	standard
1.67853	0.0457422	standard
2.52565	0.37704	standard
2.56689	0.683342	standard
2.60807	0.320204	standard
6.87364	0.108747	standard
6.90699	0.696736	standard
6.94115	0.312843	standard
6.97699	0.112441	standard
7.01683	0.008024	standard
7.04783	0.00750313	standard
7.0737	0.0178164	standard
7.10761	0.112024	standard
7.14549	0.240154	standard
7.18341	0.180738	standard
7.21733	0.496187	standard
7.25525	0.197111	standard
0.882534	0.46686	standard
0.908704	1.00009	standard
0.934856	0.540279	standard
1.51134	0.0508219	standard
1.53804	0.212412	standard
1.56474	0.393468	standard
1.59149	0.385424	standard
1.61822	0.195901	standard
1.6449	0.045431	standard
2.53887	0.357912	standard
2.56641	0.675031	standard
2.59393	0.329886	standard
6.88144	0.150663	standard
6.90484	0.496118	standard
6.91378	0.328978	standard
6.93926	0.305574	standard
6.96339	0.122813	standard
7.08857	0.00735322	standard
7.12129	0.132906	standard
7.14677	0.293991	standard
7.1723	0.189599	standard
7.22104	0.438985	standard
7.24658	0.240351	standard
0.889295	0.484184	standard
0.908935	1.0	standard
0.928569	0.531944	standard
1.52779	0.0504872	standard
1.54783	0.213123	standard
1.56791	0.39668	standard
1.58798	0.388055	standard
1.60803	0.200079	standard
1.62805	0.0454122	standard
2.54556	0.347754	standard
2.56624	0.672395	standard
2.58689	0.336277	standard
6.88558	0.192123	standard
6.90348	0.468241	standard
6.91847	0.256898	standard
6.9382	0.294907	standard
6.95646	0.131042	standard
7.09491	0.00373104	standard
7.12768	0.147951	standard
7.14714	0.313147	standard
7.16684	0.189002	standard
7.22334	0.413991	standard
7.24252	0.264888	standard
0.893282	0.492712	standard
0.909032	1.0	standard
0.924723	0.519767	standard
1.53775	0.0494714	standard
1.55375	0.208421	standard
1.56983	0.394967	standard
1.58588	0.396165	standard
1.60194	0.200118	standard
1.61794	0.0448727	standard
2.54963	0.341906	standard
2.56617	0.670142	standard
2.58267	0.339509	standard
6.88805	0.218289	standard
6.90245	0.447135	standard
6.92156	0.233195	standard
6.93765	0.28334	standard
6.9523	0.136485	standard
7.1316	0.152781	standard
7.14732	0.313712	standard
7.16332	0.187008	standard
7.22483	0.396772	standard
7.24024	0.278451	standard
0.89597	0.500262	standard
0.909085	1.00082	standard
0.922185	0.518023	standard
1.54434	0.0495264	standard
1.55772	0.206927	standard
1.57113	0.394774	standard
1.5845	0.398722	standard
1.59789	0.205283	standard
1.61125	0.0463388	standard
2.55236	0.341129	standard
2.56614	0.669011	standard
2.57992	0.340019	standard
6.88964	0.238292	standard
6.90167	0.430607	standard
6.92375	0.220209	standard
6.93733	0.274727	standard
6.94952	0.140832	standard
7.13427	0.156473	standard
7.14743	0.310483	standard
7.16089	0.185724	standard
7.22587	0.386646	standard
7.23875	0.287594	standard
0.897856	0.50423	standard
0.909134	1.0	standard
0.920334	0.512063	standard
1.54911	0.0478017	standard
1.56057	0.205099	standard
1.57205	0.393558	standard
1.58351	0.39908	standard
1.59498	0.206785	standard
1.60644	0.0459105	standard
2.55429	0.3389	standard
2.56609	0.668142	standard
2.57789	0.340426	standard
6.89078	0.251268	standard
6.90108	0.41872	standard
6.92534	0.210888	standard
6.93704	0.269476	standard
6.94754	0.143581	standard
7.13621	0.157945	standard
7.14753	0.305532	standard
7.15906	0.182891	standard
7.22666	0.377495	standard
7.23766	0.293089	standard
0.898627	0.505173	standard
0.909134	1.0	standard
0.919618	0.511881	standard
1.55104	0.0479369	standard
1.5617	0.204483	standard
1.57242	0.396214	standard
1.58312	0.397897	standard
1.59383	0.206264	standard
1.60451	0.0458512	standard
2.55504	0.338865	standard
2.56609	0.668581	standard
2.5771	0.33968	standard
6.89117	0.256791	standard
6.90078	0.413234	standard
6.92598	0.208163	standard
6.93694	0.268614	standard
6.94675	0.145144	standard
7.13695	0.159522	standard
7.14756	0.306088	standard
7.15836	0.181959	standard
7.22701	0.375205	standard
7.23727	0.296028	standard
0.899297	0.508177	standard
0.909134	1.0	standard
0.918971	0.511519	standard
1.55272	0.0479266	standard
1.56271	0.205528	standard
1.57276	0.40006	standard
1.58277	0.400371	standard
1.5928	0.206344	standard
1.60288	0.0460549	standard
2.5557	0.340037	standard
2.56609	0.668915	standard
2.5764	0.340404	standard
6.89157	0.261667	standard
6.90058	0.408591	standard
6.92657	0.205791	standard
6.93685	0.266116	standard
6.94605	0.146607	standard
7.13764	0.160234	standard
7.14758	0.300411	standard
7.15772	0.182088	standard
7.22731	0.373264	standard
7.23692	0.299236	standard
0.900411	0.508777	standard
0.909175	1.00129	standard
0.917857	0.511738	standard
1.5555	0.0468423	standard
1.56438	0.206259	standard
1.5733	0.398466	standard
1.5822	0.400379	standard
1.59114	0.207623	standard
1.6	0.0468861	standard
2.55687	0.339813	standard
2.56609	0.667358	standard
2.57521	0.339582	standard
6.89221	0.270023	standard
6.90023	0.401098	standard
6.92757	0.200935	standard
6.93671	0.263693	standard
6.94491	0.148716	standard
7.13878	0.16151	standard
7.14761	0.296971	standard
7.15663	0.180231	standard
7.2278	0.368276	standard
7.23633	0.302532	standard
0.900907	0.509532	standard
0.909184	1.00212	standard
0.917461	0.51256	standard
1.55664	0.0469847	standard
1.56507	0.206347	standard
1.57352	0.398574	standard
1.58197	0.400696	standard
1.59043	0.207395	standard
1.59886	0.0470038	standard
2.55737	0.339958	standard
2.56605	0.669776	standard
2.57475	0.340648	standard
6.89241	0.273589	standard
6.90004	0.397973	standard
6.92796	0.199363	standard
6.93661	0.26524	standard
6.94442	0.149848	standard
7.13928	0.162047	standard
7.14768	0.30193	standard
7.15623	0.179808	standard
7.228	0.366962	standard
7.23608	0.303893	standard
0.901303	0.508771	standard
0.909184	1.00234	standard
0.91704	0.513222	standard
1.55768	0.0468252	standard
1.56569	0.203807	standard
1.57372	0.398956	standard
1.58177	0.399425	standard
1.58979	0.208084	standard
1.59782	0.0468482	standard
2.55776	0.339867	standard
2.56604	0.669372	standard
2.57432	0.339802	standard
6.89265	0.277285	standard
6.89984	0.39473	standard
6.92836	0.197694	standard
6.93662	0.260833	standard
6.94402	0.150703	standard
7.13968	0.16232	standard
7.14768	0.29889	standard
7.15579	0.179675	standard
7.22815	0.364381	standard
7.23583	0.305991	standard
0.903111	0.512891	standard
0.909184	1.00386	standard
0.915205	0.513148	standard
1.56229	0.0470706	standard
1.56848	0.207374	standard
1.57464	0.399131	standard
1.58082	0.398882	standard
1.58699	0.209441	standard
1.59316	0.0469401	standard
2.5597	0.341996	standard
2.56604	0.670879	standard
2.57239	0.341989	standard
6.89364	0.291597	standard
6.89919	0.383173	standard
6.93005	0.191566	standard
6.93639	0.255978	standard
6.94214	0.155266	standard
7.14156	0.164273	standard
7.14774	0.2985	standard
7.154	0.177994	standard
7.22899	0.359486	standard
7.23494	0.313629	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Propylphenol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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