P-hydroxyacetophenone

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00679
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
	Note 1	oscar Li

Sample description:

Compound	Type	Concentration
4_hydroxyacetophenone	Solute	Saturated1
ethanol	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	14	15	16	17
11	2.471	-12.4	0	0	0	0	0
12	0	2.471	-12.4	0	0	0	0
13	0	0	2.471	0	0	0	0
14	0	0	0	6.843	1.5	8.377	0.45
15	0	0	0	0	6.843	0.45	8.377
16	0	0	0	0	0	7.831	2.565
17	0	0	0	0	0	0	7.831

Spectra

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

PPM	Amplitude	Peak Type
2.47082	1.0	standard
6.83374	0.224261	standard
6.83743	0.0950223	standard
6.84769	0.0948932	standard
6.85139	0.223167	standard
7.82252	0.223167	standard
7.82622	0.0948932	standard
7.83648	0.0950223	standard
7.84016	0.224261	standard
2.47082	1.0	standard
6.72127	0.176962	standard
6.76729	0.081605	standard
6.89319	0.101299	standard
6.94235	0.269429	standard
7.73156	0.269427	standard
7.78073	0.101297	standard
7.90661	0.081601	standard
7.95264	0.176958	standard
2.47082	1.0	standard
6.76417	0.19226	standard
6.79483	0.0864161	standard
6.87935	0.099941	standard
6.91141	0.254365	standard
7.7625	0.254365	standard
7.79456	0.099939	standard
7.87907	0.0864151	standard
7.90974	0.192258	standard
2.47082	1.0	standard
6.78477	0.200001	standard
6.80762	0.0888083	standard
6.87124	0.0991712	standard
6.89509	0.246779	standard
7.77882	0.246778	standard
7.80266	0.0991702	standard
7.86628	0.0888073	standard
7.88914	0.2	standard
2.47082	1.0	standard
6.79146	0.202784	standard
6.81194	0.0891125	standard
6.8684	0.0987585	standard
6.88952	0.244623	standard
7.78439	0.244622	standard
7.8055	0.0987582	standard
7.86197	0.0891115	standard
7.88245	0.202783	standard
2.47082	1.0	standard
6.79675	0.204745	standard
6.81512	0.0894227	standard
6.86611	0.0984997	standard
6.885	0.242667	standard
7.7889	0.24244	standard
7.80778	0.0987102	standard
7.85879	0.0894237	standard
7.87716	0.204745	standard
2.47082	1.0	standard
6.82011	0.216677	standard
6.8294	0.0924045	standard
6.85488	0.0966354	standard
6.86423	0.231212	standard
6.87354	0.0470975	standard
7.80037	0.0470975	standard
7.80968	0.231213	standard
7.81903	0.0966354	standard
7.84451	0.0924045	standard
7.8538	0.216677	standard
2.47082	1.0	standard
6.82775	0.221906	standard
6.83388	0.0944497	standard
6.85091	0.0947392	standard
6.85713	0.225957	standard
6.86341	0.045841	standard
7.8107	0.0464561	standard
7.81677	0.225383	standard
7.82298	0.0953787	standard
7.84003	0.0944553	standard
7.84616	0.221909	standard
2.47082	1.0	standard
6.83152	0.223703	standard
6.8362	0.0939893	standard
6.84895	0.0952499	standard
6.85356	0.224187	standard
6.85811	0.0456505	standard
7.8158	0.0456476	standard
7.82034	0.224182	standard
7.82496	0.0952362	standard
7.83784	0.0955539	standard
7.84239	0.223892	standard
2.47082	1.0	standard
6.83374	0.224249	standard
6.83743	0.0950007	standard
6.84769	0.0948716	standard
6.85139	0.223154	standard
7.81883	0.0445806	standard
7.82253	0.224288	standard
7.82622	0.0950137	standard
7.83648	0.0950039	standard
7.84016	0.224251	standard
2.47082	1.0	standard
6.83522	0.223462	standard
6.83839	0.0936427	standard
6.84684	0.0942642	standard
6.84994	0.22446	standard
7.82402	0.225049	standard
7.82706	0.0947218	standard
7.83552	0.0936536	standard
7.83868	0.223467	standard
2.47082	1.0	standard
6.83631	0.222659	standard
6.839	0.0944008	standard
6.84622	0.0944008	standard
6.84891	0.222659	standard
7.825	0.222645	standard
7.82769	0.0943647	standard
7.83502	0.0956527	standard
7.83759	0.224444	standard
2.47082	1.0	standard
6.83427	0.044222	standard
6.83672	0.224081	standard
6.83921	0.0946243	standard
6.84601	0.0946243	standard
6.8485	0.224081	standard
6.85095	0.044222	standard
7.82295	0.044222	standard
7.82541	0.224081	standard
7.8279	0.0946243	standard
7.8347	0.0946243	standard
7.83719	0.224081	standard
7.83964	0.044222	standard
2.47082	1.0	standard
6.8371	0.222706	standard
6.83941	0.0950607	standard
6.84581	0.0950607	standard
6.84812	0.222706	standard
7.82579	0.222706	standard
7.8281	0.0950607	standard
7.8345	0.0950607	standard
7.83681	0.222706	standard
2.47082	1.0	standard
6.83771	0.223798	standard
6.8397	0.0967973	standard
6.84552	0.0967973	standard
6.84751	0.223798	standard
7.8264	0.223798	standard
7.82839	0.0967973	standard
7.83421	0.0967973	standard
7.8362	0.223798	standard
2.47082	1.0	standard
6.83801	0.224432	standard
6.83994	0.095341	standard
6.84528	0.0950813	standard
6.84723	0.222076	standard
7.82668	0.222072	standard
7.82863	0.0950735	standard
7.83397	0.0950735	standard
7.83592	0.222072	standard
2.47082	1.0	standard
6.8382	0.223279	standard
6.84003	0.0960861	standard
6.84517	0.0940353	standard
6.84701	0.225369	standard
7.82689	0.225369	standard
7.82874	0.0940353	standard
7.83388	0.0960861	standard
7.83571	0.223279	standard
2.47082	1.0	standard
6.8386	0.223382	standard
6.84023	0.096852	standard
6.84499	0.096852	standard
6.84662	0.223382	standard
7.82729	0.223382	standard
7.82892	0.096852	standard
7.83368	0.096852	standard
7.83531	0.223382	standard
2.47082	1.0	standard
6.8392	0.223364	standard
6.84066	0.0941593	standard
6.84453	0.0912829	standard
6.84603	0.224151	standard
7.82788	0.224151	standard
7.82938	0.0912829	standard
7.83324	0.0941593	standard
7.83471	0.223364	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

P-hydroxyacetophenone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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