P-Cresol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02063
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
	Note 1	12,13?14,15

Sample description:

Compound	Type	Concentration
p-Cresol	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	14	15	12	13
9	2.247	-14.9	-14.9	1.0	0	0	1.0
10	0	2.247	-14.9	1.0	0	0	1.0
11	0	0	2.247	1.0	0	0	1.0
14	0	0	0	7.132	8.335	0	2.301
15	0	0	0	0	6.818	2.301	0
12	0	0	0	0	0	6.818	8.335
13	0	0	0	0	0	0	7.132

Spectra

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

PPM	Amplitude	Peak Type
2.24737	1.00001	standard
6.80977	0.332422	standard
6.82616	0.366767	standard
7.12411	0.301553	standard
7.13986	0.274714	standard
2.24698	1.0	standard
6.68198	0.1624	standard
6.89327	0.550462	standard
7.05546	0.461753	standard
7.26435	0.143858	standard
2.2472	1.0	standard
6.73432	0.213635	standard
6.87328	0.481307	standard
7.07778	0.398567	standard
7.21254	0.182895	standard
2.24725	1.0	standard
6.7582	0.244048	standard
6.86172	0.448096	standard
7.08957	0.370106	standard
7.18937	0.206649	standard
2.24728	1.0	standard
6.76573	0.254594	standard
6.85759	0.436479	standard
7.09369	0.359872	standard
7.18212	0.21489	standard
2.24728	1.0	standard
6.77163	0.263126	standard
6.85415	0.427703	standard
7.09711	0.352416	standard
7.17645	0.222165	standard
2.24732	1.00001	standard
6.79635	0.306319	standard
6.83741	0.389189	standard
7.11337	0.32184	standard
7.1527	0.255229	standard
2.24734	1.00001	standard
6.80392	0.318912	standard
6.83127	0.376814	standard
7.11929	0.310868	standard
7.14549	0.265918	standard
2.24735	1.0	standard
6.80763	0.329186	standard
6.82811	0.37054	standard
7.1223	0.307003	standard
7.14192	0.272885	standard
2.24737	1.00001	standard
6.80977	0.333152	standard
6.82615	0.366927	standard
7.12419	0.301623	standard
7.13983	0.274436	standard
2.24736	1.00001	standard
6.81124	0.335373	standard
6.82489	0.357196	standard
7.12539	0.295398	standard
7.13844	0.278457	standard
2.24737	1.00001	standard
6.81221	0.341336	standard
6.82393	0.357261	standard
7.12636	0.292925	standard
7.13749	0.282288	standard
2.24737	1.00001	standard
6.8127	0.341779	standard
6.82362	0.355528	standard
7.12669	0.292364	standard
7.13718	0.284685	standard
2.24737	1.00002	standard
6.81299	0.342738	standard
6.82323	0.352474	standard
7.127	0.290329	standard
7.13675	0.283595	standard
2.24737	1.00003	standard
6.81358	0.348336	standard
6.82275	0.353382	standard
7.12755	0.294188	standard
7.13623	0.290011	standard
2.24737	1.00002	standard
6.81387	0.346581	standard
6.82245	0.349749	standard
7.12774	0.287551	standard
7.13602	0.288449	standard
2.24737	1.00004	standard
6.81407	0.351757	standard
6.82225	0.354699	standard
7.12796	0.294034	standard
7.13581	0.291842	standard
2.24737	1.00004	standard
6.81445	0.350356	standard
6.82186	0.35462	standard
7.12827	0.292498	standard
7.13538	0.29284	standard
2.24736	1.00003	standard
6.81504	0.345099	standard
6.82138	0.343358	standard
7.1288	0.283933	standard
7.13485	0.282939	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 View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

P-Cresol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help