4-(2-Hydroxyethyl)benzonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01311
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2
	Note 1	14,15?12,13
	Note 2	18,19?16,17

Sample description:

Compound	Type	Concentration
4-(2-Hydroxyethyl)benzonitrile	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
12	7.451	1.5	8.428	0	0	0	0	0
13	0	7.451	0	8.428	0	0	0	0
14	0	0	7.722	1.5	0	0	0	0
15	0	0	0	7.722	0	0	0	0
16	0	0	0	0	2.932	-14.0	6.773	6.773
17	0	0	0	0	0	2.932	6.773	6.773
18	0	0	0	0	0	0	3.863	-14.0
19	0	0	0	0	0	0	0	3.863

Spectra

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

PPM	Amplitude	Peak Type
2.9204	0.513684	standard
2.93169	1.00076	standard
2.94299	0.513682	standard
3.8519	0.512581	standard
3.86315	1.00085	standard
3.87445	0.513696	standard
7.44359	0.795909	standard
7.45756	0.873431	standard
7.71566	0.872221	standard
7.72962	0.796824	standard
2.76218	0.1891	standard
2.92556	0.521802	standard
3.08384	0.416748	standard
3.711	0.416189	standard
3.86928	0.521852	standard
4.03263	0.189158	standard
7.30761	0.238851	standard
7.52243	1.0	standard
7.65072	0.999814	standard
7.86557	0.239185	standard
2.81399	0.281921	standard
2.92628	0.687112	standard
3.03694	0.46844	standard
3.75791	0.468456	standard
3.86856	0.687133	standard
3.98087	0.281947	standard
7.36303	0.378884	standard
7.50446	0.999888	standard
7.66864	1.0	standard
7.81011	0.378851	standard
2.84391	0.348138	standard
2.92817	0.799264	standard
3.01217	0.499437	standard
3.78267	0.499448	standard
3.86667	0.799277	standard
3.95094	0.348153	standard
7.38821	0.479024	standard
7.49367	0.999697	standard
7.67948	1.0	standard
7.78491	0.479512	standard
2.85393	0.374098	standard
2.92885	0.842273	standard
3.00364	0.513497	standard
3.7912	0.513505	standard
3.86599	0.842274	standard
3.94096	0.37324	standard
7.39615	0.521814	standard
7.48975	1.0	standard
7.68343	0.998631	standard
7.777	0.521896	standard
2.86191	0.394074	standard
2.92938	0.876535	standard
2.9968	0.523696	standard
3.79804	0.52369	standard
3.86548	0.875348	standard
3.93298	0.394967	standard
7.40233	0.55763	standard
7.48645	1.00001	standard
7.6867	0.999721	standard
7.77079	0.557195	standard
2.89732	0.47912	standard
2.93115	0.999998	standard
2.96494	0.550484	standard
3.82991	0.550486	standard
3.86369	1.0	standard
3.89753	0.479123	standard
7.42821	0.721939	standard
7.47006	0.969991	standard
7.70312	0.969121	standard
7.745	0.721869	standard
2.90896	0.49854	standard
2.93147	1.00005	standard
2.95403	0.527752	standard
3.84081	0.527753	standard
3.86337	1.00005	standard
3.88588	0.498541	standard
7.43608	0.756718	standard
7.46395	0.923404	standard
7.70923	0.924306	standard
7.7371	0.755952	standard
2.9147	0.509981	standard
2.93159	1.00038	standard
2.94854	0.51561	standard
3.84631	0.515603	standard
3.86325	1.00031	standard
3.88019	0.511186	standard
7.43985	0.772335	standard
7.4608	0.898222	standard
7.71241	0.901093	standard
7.73326	0.774803	standard
2.91817	0.512057	standard
2.93164	1.0	standard
2.94522	0.515294	standard
3.84963	0.515285	standard
3.8632	0.999927	standard
3.87673	0.510403	standard
7.44212	0.786504	standard
7.45883	0.886796	standard
7.71438	0.886046	standard
7.7311	0.783586	standard
2.9204	0.513817	standard
2.93169	1.00076	standard
2.94299	0.513816	standard
3.8519	0.512714	standard
3.86315	1.00085	standard
3.87445	0.513829	standard
7.44359	0.795801	standard
7.45756	0.873542	standard
7.71566	0.872532	standard
7.72962	0.796787	standard
2.92208	0.514159	standard
2.93169	1.00116	standard
2.9414	0.513736	standard
3.85344	0.513723	standard
3.86315	1.00105	standard
3.87281	0.512175	standard
7.44468	0.807834	standard
7.45657	0.867662	standard
7.71665	0.870468	standard
7.72854	0.803454	standard
2.92268	0.514009	standard
2.93169	1.00133	standard
2.94071	0.514008	standard
3.85413	0.514008	standard
3.86315	1.00133	standard
3.87217	0.514009	standard
7.44507	0.808855	standard
7.45618	0.863096	standard
7.71693	0.865058	standard
7.72815	0.805874	standard
2.92327	0.514302	standard
2.93169	1.00139	standard
2.94021	0.513822	standard
3.85468	0.514857	standard
3.86315	1.0015	standard
3.87157	0.514317	standard
7.44536	0.819787	standard
7.45589	0.849558	standard
7.71733	0.855151	standard
7.72775	0.820003	standard
2.92421	0.513078	standard
2.93174	1.0	standard
2.93922	0.512359	standard
3.85562	0.512091	standard
3.86315	0.998021	standard
3.87063	0.513352	standard
7.44606	0.825818	standard
7.45529	0.845725	standard
7.71792	0.851952	standard
7.72716	0.819679	standard
2.92461	0.513173	standard
2.93174	1.0	standard
2.93888	0.513173	standard
3.85602	0.512231	standard
3.86313	0.998507	standard
3.87024	0.513337	standard
7.44625	0.824068	standard
7.4551	0.841451	standard
7.71812	0.845863	standard
7.72686	0.822854	standard
2.92495	0.51194	standard
2.93174	1.0	standard
2.93848	0.513466	standard
3.85636	0.513466	standard
3.8631	1.0	standard
3.86989	0.51194	standard
7.44644	0.819943	standard
7.4548	0.848814	standard
7.71831	0.842158	standard
7.72667	0.824937	standard
2.92654	0.511106	standard
2.93174	1.0	standard
2.93694	0.511106	standard
3.8579	0.511106	standard
3.8631	1.0	standard
3.8683	0.511106	standard
7.44753	0.835883	standard
7.45392	0.832185	standard
7.7193	0.840474	standard
7.72569	0.8275	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-(2-Hydroxyethyl)benzonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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