3-(4-Chlorophenyl)propan-1-ol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01500
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H11ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2
	Note 1	None

Sample description:

Compound	Type	Concentration
3-(4-Chlorophenyl)propan-1-ol	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
12	1.835	-14.0	8.658	8.658	0	0	0	0	7.067	7.067
13	0	1.835	8.658	8.658	0	0	0	0	7.067	7.067
14	0	0	2.663	-14.0	0	0	0	0	0	0
15	0	0	0	2.663	0	0	0	0	0	0
16	0	0	0	0	7.26	1.5	8.256	0.5	0	0
17	0	0	0	0	0	7.26	0.5	8.256	0	0
18	0	0	0	0	0	0	7.349	1.5	0	0
19	0	0	0	0	0	0	0	7.349	0	0
20	0	0	0	0	0	0	0	0	3.591	-14.0
21	0	0	0	0	0	0	0	0	0	3.591

Spectra

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

PPM	Amplitude	Peak Type
1.80917	0.131086	standard
1.82123	0.333683	standard
1.82332	0.337881	standard
1.83534	0.572573	standard
1.84738	0.337566	standard
1.84947	0.334141	standard
1.86155	0.136019	standard
2.64847	0.50822	standard
2.6629	0.987265	standard
2.67732	0.499718	standard
3.57959	0.512383	standard
3.59138	1.00086	standard
3.60312	0.512985	standard
7.25237	0.666887	standard
7.26639	0.911747	standard
7.34228	0.900115	standard
7.35632	0.670298	standard
1.38483	0.012293	standard
1.44985	0.0152441	standard
1.63434	0.0612393	standard
1.82768	0.127549	standard
2.00136	0.132882	standard
2.14772	0.0489351	standard
2.19345	0.0535931	standard
2.47821	0.16317	standard
2.66637	0.188593	standard
2.87015	0.057994	standard
2.92634	0.0473871	standard
3.43313	0.153697	standard
3.59539	0.257609	standard
3.77046	0.108313	standard
7.09167	0.0304381	standard
7.30435	1.0	standard
7.51767	0.0304371	standard
1.54725	0.0220381	standard
1.57532	0.0244911	standard
1.69772	0.0938621	standard
1.83066	0.172885	standard
1.95272	0.164475	standard
2.06346	0.05601	standard
2.08696	0.057085	standard
2.53025	0.205863	standard
2.66633	0.271349	standard
2.80553	0.0956825	standard
2.82735	0.0884824	standard
3.48015	0.213201	standard
3.59448	0.371187	standard
3.71117	0.16532	standard
7.15073	0.060902	standard
7.18421	0.0515741	standard
7.30432	1.0	standard
7.42454	0.0515781	standard
7.45791	0.060865	standard
1.62581	0.0367521	standard
1.63843	0.038666	standard
1.7298	0.144787	standard
1.83048	0.248744	standard
1.92648	0.213644	standard
2.01498	0.074111	standard
2.02575	0.0741591	standard
2.56224	0.285067	standard
2.66673	0.407237	standard
2.77284	0.15765	standard
3.50632	0.294067	standard
3.59334	0.522534	standard
3.68103	0.242924	standard
7.18264	0.113797	standard
7.29171	1.0	standard
7.31697	0.999987	standard
7.42606	0.113938	standard
1.65946	0.045302	standard
1.74239	0.164723	standard
1.83055	0.281958	standard
1.91745	0.230162	standard
1.99805	0.0815723	standard
2.004	0.0814133	standard
2.57274	0.316038	standard
2.66669	0.466372	standard
2.76216	0.187354	standard
3.51533	0.324305	standard
3.59295	0.578773	standard
3.67098	0.272409	standard
7.19299	0.141776	standard
7.28935	1.00001	standard
7.31939	0.999331	standard
7.41578	0.141514	standard
1.67622	0.051783	standard
1.75245	0.18149	standard
1.83088	0.311841	standard
1.91024	0.243747	standard
1.98471	0.088729	standard
2.58118	0.341587	standard
2.66635	0.520846	standard
2.75278	0.214096	standard
3.52263	0.34773	standard
3.59266	0.625322	standard
3.66294	0.296406	standard
7.20102	0.169337	standard
7.28741	1.0	standard
7.32125	0.998605	standard
7.40761	0.169785	standard
1.75564	0.0965148	standard
1.7927	0.262068	standard
1.79768	0.273485	standard
1.83407	0.47644	standard
1.87092	0.298206	standard
1.87602	0.307432	standard
1.91243	0.124039	standard
2.62071	0.462636	standard
2.66388	0.816007	standard
2.70713	0.375769	standard
3.55645	0.455081	standard
3.59168	0.86327	standard
3.6269	0.431521	standard
7.23435	0.397523	standard
7.27675	1.00006	standard
7.33194	0.999256	standard
7.37435	0.396582	standard
1.78252	0.117736	standard
1.80683	0.304756	standard
1.81075	0.318338	standard
1.83487	0.546562	standard
1.85909	0.329236	standard
1.86305	0.33683	standard
1.88722	0.134916	standard
2.63447	0.513092	standard
2.66327	0.938246	standard
2.69211	0.446972	standard
3.56796	0.494903	standard
3.59148	0.966913	standard
3.61499	0.494785	standard
7.24383	0.535926	standard
7.27199	0.997576	standard
7.33668	1.00003	standard
7.36486	0.537799	standard
1.79589	0.125846	standard
1.81405	0.325855	standard
1.81706	0.33407	standard
1.83516	0.571494	standard
1.85328	0.340507	standard
1.85626	0.340213	standard
1.87439	0.138675	standard
2.64144	0.51848	standard
2.66305	0.981663	standard
2.68466	0.480589	standard
3.57378	0.512584	standard
3.59142	1.00001	standard
3.60907	0.512493	standard
7.24823	0.611525	standard
7.26931	0.9741	standard
7.33939	0.970936	standard
7.3605	0.607741	standard
1.80387	0.12801	standard
1.81831	0.327294	standard
1.82081	0.334529	standard
1.83529	0.572621	standard
1.84973	0.338284	standard
1.85225	0.338206	standard
1.86671	0.138274	standard
2.64565	0.518172	standard
2.66295	0.984645	standard
2.6803	0.485545	standard
3.57723	0.511689	standard
3.59138	1.0006	standard
3.60545	0.512423	standard
7.25073	0.649845	standard
7.26758	0.933262	standard
7.34109	0.925645	standard
7.35794	0.646995	standard
1.80917	0.131086	standard
1.82123	0.333685	standard
1.82332	0.337883	standard
1.83534	0.572575	standard
1.84738	0.337568	standard
1.84947	0.334143	standard
1.86155	0.13602	standard
2.64847	0.508221	standard
2.6629	0.987265	standard
2.67732	0.499718	standard
3.57959	0.512383	standard
3.59138	1.00086	standard
3.60312	0.512986	standard
7.25237	0.666888	standard
7.26639	0.911752	standard
7.34228	0.90012	standard
7.35632	0.670299	standard
1.81294	0.132289	standard
1.82327	0.33471	standard
1.82503	0.337736	standard
1.83539	0.57342	standard
1.84574	0.337845	standard
1.8475	0.334814	standard
1.85783	0.135936	standard
2.65052	0.507502	standard
2.66285	0.988807	standard
2.67524	0.498897	standard
3.58127	0.511633	standard
3.59133	1.0	standard
3.60144	0.512045	standard
7.2535	0.686464	standard
7.26553	0.892306	standard
7.34314	0.881887	standard
7.35522	0.677782	standard
1.81442	0.133834	standard
1.82409	0.332757	standard
1.82578	0.336582	standard
1.83541	0.571225	standard
1.84505	0.338086	standard
1.8467	0.333976	standard
1.85635	0.133907	standard
2.65135	0.501989	standard
2.66285	0.983458	standard
2.6744	0.503893	standard
3.58192	0.51186	standard
3.59133	1.0	standard
3.60075	0.511862	standard
7.25393	0.692016	standard
7.26516	0.890384	standard
7.34351	0.880022	standard
7.35475	0.687851	standard
1.81581	0.133934	standard
1.82482	0.333881	standard
1.82638	0.33771	standard
1.83541	0.575102	standard
1.84444	0.337554	standard
1.846	0.333891	standard
1.85506	0.133826	standard
2.65204	0.501787	standard
2.66285	0.987119	standard
2.67366	0.501789	standard
3.58251	0.512054	standard
3.59133	1.0	standard
3.60015	0.512056	standard
7.25436	0.698121	standard
7.26486	0.880503	standard
7.3438	0.868838	standard
7.35438	0.697887	standard
1.81799	0.133822	standard
1.82602	0.334463	standard
1.82739	0.337844	standard
1.83544	0.577616	standard
1.84348	0.337792	standard
1.84485	0.334427	standard
1.85288	0.133821	standard
2.65318	0.504289	standard
2.6628	0.992025	standard
2.67242	0.50429	standard
3.5835	0.512558	standard
3.59133	1.0	standard
3.59916	0.51256	standard
7.25498	0.707711	standard
7.26433	0.870146	standard
7.34438	0.863759	standard
7.35372	0.709587	standard
1.81893	0.13441	standard
1.82656	0.336958	standard
1.82782	0.339963	standard
1.83543	0.575578	standard
1.84304	0.336473	standard
1.84437	0.332677	standard
1.85199	0.133559	standard
2.65368	0.503766	standard
2.6628	0.991346	standard
2.67192	0.503767	standard
3.5839	0.512096	standard
3.59133	1.0	standard
3.59876	0.512098	standard
7.25525	0.717436	standard
7.26414	0.862467	standard
7.34457	0.858177	standard
7.35342	0.714214	standard
1.81973	0.134321	standard
1.82696	0.334127	standard
1.82821	0.3379	standard
1.83546	0.576079	standard
1.84269	0.337911	standard
1.84394	0.334187	standard
1.85115	0.134387	standard
2.65417	0.503703	standard
2.6628	0.99098	standard
2.67152	0.503413	standard
3.58429	0.512188	standard
3.59133	1.0	standard
3.59837	0.512189	standard
7.25551	0.709149	standard
7.2639	0.863147	standard
7.34481	0.858231	standard
7.35319	0.719126	standard
1.82339	0.134163	standard
1.82896	0.334603	standard
1.8299	0.338124	standard
1.83549	0.573536	standard
1.84104	0.338648	standard
1.84199	0.33453	standard
1.84758	0.134094	standard
2.65616	0.502941	standard
2.6628	0.989624	standard
2.66944	0.502941	standard
3.58588	0.512004	standard
3.59133	1.0	standard
3.59678	0.512004	standard
7.2565	0.727534	standard
7.263	0.856866	standard
7.34566	0.834085	standard
7.35214	0.733182	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(4-Chlorophenyl)propan-1-ol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help