{4-[(4-Methylpiperazin-1-yl)methyl]phenyl}methanol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.20247
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C13H20N2O/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12/h2-5,16H,6-11H2,1H3
	Note 1	? assignment 24,25,26,27,28,29,30,31 (broad)
	Note 2	20,21?22,23
	Note 3	32,33 and 34,35 missing (saturated?)

Sample description:

Compound	Type	Concentration
{4-[(4-Methylpiperazin-1-yl)methyl]phenyl}methanol	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

	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33	34	35
17	2.68	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
18	0	2.68	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
19	0	0	2.68	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
20	0	0	0	7.413	1.5	7.805	0	0	0	0	0	0	0	0	0	0	0	0	0
21	0	0	0	0	7.413	0	7.805	0	0	0	0	0	0	0	0	0	0	0	0
22	0	0	0	0	0	7.395	1.5	0	0	0	0	0	0	0	0	0	0	0	0
23	0	0	0	0	0	0	7.395	0	0	0	0	0	0	0	0	0	0	0	0
24	0	0	0	0	0	0	0	3.684	-14.0	0	0	5.76	5.76	0	0	0	0	0	0
25	0	0	0	0	0	0	0	0	3.684	0	0	5.76	5.76	0	0	0	0	0	0
26	0	0	0	0	0	0	0	0	0	3.684	-14.0	0	0	5.76	5.76	0	0	0	0
27	0	0	0	0	0	0	0	0	0	0	3.684	0	0	5.76	5.76	0	0	0	0
28	0	0	0	0	0	0	0	0	0	0	0	3.684	-14.0	0	0	0	0	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	3.684	0	0	0	0	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	3.684	-14.0	0	0	0	0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.684	0	0	0	0
32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.562	10.22	0	0
33	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.562	0	0
34	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.449	11.11
35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.448

Spectra

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

PPM	Amplitude	Peak Type
2.67991	0.374995	standard
3.56167	0.250178	standard
3.68447	1.0	standard
4.4485	0.249993	standard
7.38602	0.0483295	standard
7.39922	0.174988	standard
7.40876	0.173621	standard
7.422	0.0481048	standard
2.67991	0.372027	standard
3.56247	0.287566	standard
3.68442	1.0	standard
4.4485	0.248779	standard
7.404	0.494789	standard
2.67991	0.373655	standard
3.56183	0.267092	standard
3.68446	1.0	standard
4.4485	0.249432	standard
7.404	0.497245	standard
2.67991	0.374241	standard
3.56173	0.259706	standard
3.68446	1.0	standard
4.4485	0.249686	standard
7.40398	0.497257	standard
2.67991	0.37441	standard
3.56171	0.257683	standard
3.68446	1.0	standard
4.4485	0.249752	standard
7.40396	0.496731	standard
2.67991	0.374519	standard
3.5617	0.256242	standard
3.68447	1.0	standard
4.4485	0.2498	standard
7.40397	0.495823	standard
2.67991	0.374889	standard
3.56168	0.251576	standard
3.68447	1.0	standard
4.4485	0.24995	standard
7.36292	0.0165032	standard
7.40398	0.421929	standard
7.44509	0.0165332	standard
2.67991	0.374953	standard
3.56167	0.250703	standard
3.68447	1.0	standard
4.4485	0.249981	standard
7.37472	0.0246097	standard
7.40236	0.285509	standard
7.40565	0.285509	standard
7.43329	0.0246097	standard
2.67991	0.374977	standard
3.56167	0.250397	standard
3.68447	1.0	standard
4.4485	0.249989	standard
7.38053	0.0331209	standard
7.40075	0.218899	standard
7.40727	0.218247	standard
7.42748	0.03311	standard
2.67991	0.374988	standard
3.56167	0.250255	standard
3.68447	1.0	standard
4.4485	0.249992	standard
7.38389	0.0413981	standard
7.39984	0.189268	standard
7.4081	0.190311	standard
7.42412	0.0412328	standard
2.67991	0.374995	standard
3.56167	0.250178	standard
3.68447	1.0	standard
4.4485	0.249993	standard
7.38602	0.0483286	standard
7.39922	0.17499	standard
7.40876	0.173622	standard
7.422	0.0481048	standard
2.67991	0.374999	standard
3.56167	0.250132	standard
3.68447	1.0	standard
4.4485	0.249992	standard
7.38745	0.0543657	standard
7.39877	0.164767	standard
7.40924	0.164774	standard
7.42048	0.0543354	standard
2.67991	0.375001	standard
3.56167	0.250115	standard
3.68447	1.0	standard
4.4485	0.249991	standard
7.38805	0.0571032	standard
7.39856	0.161289	standard
7.40945	0.160786	standard
7.41994	0.057134	standard
2.67991	0.375003	standard
3.56167	0.250101	standard
3.68447	1.0	standard
4.4485	0.249991	standard
7.38857	0.0596826	standard
7.39836	0.157354	standard
7.40958	0.157832	standard
7.41944	0.0596507	standard
2.67991	0.375006	standard
3.56167	0.250081	standard
3.68447	1.0	standard
4.4485	0.249989	standard
7.38936	0.0637889	standard
7.39802	0.1523	standard
7.40988	0.151986	standard
7.41865	0.0638794	standard
2.67991	0.375008	standard
3.56167	0.250073	standard
3.68447	1.0	standard
4.4485	0.249988	standard
7.38969	0.0661631	standard
7.39792	0.150278	standard
7.41009	0.150287	standard
7.41833	0.0656612	standard
2.67991	0.375009	standard
3.56167	0.250066	standard
3.68447	1.0	standard
4.4485	0.249987	standard
7.38998	0.0675595	standard
7.39782	0.147724	standard
7.41019	0.147724	standard
7.41803	0.0675595	standard
2.67991	0.375018	standard
3.56167	0.250041	standard
3.68447	1.0	standard
4.4485	0.249979	standard
7.39119	0.0755988	standard
7.39719	0.13898	standard
7.41082	0.138496	standard
7.41682	0.0755947	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

{4-[(4-Methylpiperazin-1-yl)methyl]phenyl}methanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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