Sucrose

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.00904
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
	pKa	12.7
	Note 1	Overlap
	Note 2	Used 2D Perfect-HSQC to resolve peaks (3.7-3.95ppm)
	Note 3	24,25,30,34,26,27,31

Sample description:

Compound	Type	Concentration
Sucrose	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	24	25	30	32	34	35	37	36	33	31	26	27	28	29
24	3.808	-13.387	3.37	0	0	0	0	0	0	0	0	0	0	0
25	0	3.808	3.37	0	0	0	0	0	0	0	0	0	0	0
30	0	0	3.835	10.563	0	0	0	0	0	0	0	0	0	0
32	0	0	0	3.463	10.147	0	0	0	0	0	0	0	0	0
34	0	0	0	0	3.754	10.088	0	0	0	0	0	0	0	0
35	0	0	0	0	0	3.549	3.778	0	0	0	0	0	0	0
37	0	0	0	0	0	0	5.403	0	0	0	0	0	0	0
36	0	0	0	0	0	0	0	4.207	9.047	0	0	0	0	0
33	0	0	0	0	0	0	0	0	4.043	8.345	0	0	0	0
31	0	0	0	0	0	0	0	0	0	3.883	3.691	6.969	0	0
26	0	0	0	0	0	0	0	0	0	0	3.817	-13.0	0	0
27	0	0	0	0	0	0	0	0	0	0	0	3.804	0	0
28	0	0	0	0	0	0	0	0	0	0	0	0	3.667	-12.4
29	0	0	0	0	0	0	0	0	0	0	0	0	0	3.67

Spectra

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

PPM	Amplitude	Peak Type
3.44563	0.136425	standard
3.46265	0.293913	standard
3.47971	0.167162	standard
3.5376	0.149436	standard
3.54381	0.151805	standard
3.55435	0.176606	standard
3.56061	0.17448	standard
3.66825	0.883036	standard
3.73797	0.17716	standard
3.75482	0.304254	standard
3.77165	0.140128	standard
3.78163	0.0323187	standard
3.80465	0.66872	standard
3.81012	1.00011	standard
3.81382	0.523899	standard
3.82183	0.213221	standard
3.82688	0.16182	standard
3.8327	0.0929512	standard
3.83907	0.132448	standard
3.84459	0.152064	standard
3.85011	0.073235	standard
3.86752	0.080457	standard
3.87463	0.0828696	standard
3.88109	0.114224	standard
3.88527	0.0889644	standard
3.88819	0.101293	standard
3.89149	0.087912	standard
3.89876	0.0606804	standard
4.02861	0.116319	standard
4.04317	0.207842	standard
4.05739	0.117525	standard
4.20029	0.246826	standard
4.21531	0.207188	standard
5.39992	0.318162	standard
5.40612	0.318161	standard
3.12679	0.0159291	standard
3.17976	0.0180551	standard
3.38904	0.0577311	standard
3.66284	0.828486	standard
3.80453	1.0	standard
4.04317	0.217791	standard
4.126	0.209139	standard
5.37292	0.151223	standard
5.44011	0.137249	standard
3.25266	0.0214871	standard
3.27597	0.0214761	standard
3.42767	0.073341	standard
3.58265	0.275187	standard
3.66555	0.759215	standard
3.80232	1.0	standard
4.04446	0.149353	standard
4.11017	0.124809	standard
4.16374	0.180529	standard
5.37822	0.170358	standard
5.42942	0.161443	standard
3.31654	0.0253261	standard
3.45311	0.0830203	standard
3.51481	0.0859071	standard
3.5684	0.222706	standard
3.60964	0.203663	standard
3.66792	0.751905	standard
3.80228	1.0	standard
3.87003	0.263199	standard
4.0466	0.112315	standard
4.10606	0.0777182	standard
4.17176	0.166988	standard
4.27021	0.0473933	standard
5.38267	0.178458	standard
5.42426	0.174245	standard
3.3336	0.0283132	standard
3.46447	0.089338	standard
3.5113	0.088688	standard
3.56903	0.205508	standard
3.60579	0.183871	standard
3.66947	0.754809	standard
3.803	1.0	standard
3.86865	0.251616	standard
3.94818	0.118604	standard
3.98224	0.077165	standard
4.04694	0.109738	standard
4.13086	0.0821992	standard
4.17466	0.177287	standard
4.2655	0.056904	standard
5.38447	0.190867	standard
5.42229	0.187279	standard
3.34768	0.0321884	standard
3.44353	0.0896	standard
3.47394	0.0957796	standard
3.51238	0.095852	standard
3.54956	0.135118	standard
3.56813	0.201696	standard
3.60255	0.176377	standard
3.66985	0.718162	standard
3.80364	1.00001	standard
3.86896	0.253653	standard
3.95861	0.100298	standard
4.0472	0.112023	standard
4.12127	0.079046	standard
4.17651	0.190113	standard
4.26094	0.068025	standard
5.38602	0.204793	standard
5.42056	0.202659	standard
3.4085	0.051406	standard
3.45901	0.129723	standard
3.51106	0.168438	standard
3.53062	0.103588	standard
3.56211	0.144399	standard
3.58059	0.145081	standard
3.66825	0.633912	standard
3.7095	0.175918	standard
3.75945	0.222475	standard
3.80931	1.00003	standard
3.84071	0.17626	standard
3.84864	0.173639	standard
3.86354	0.138859	standard
3.87961	0.130342	standard
3.89988	0.0819813	standard
3.92968	0.0444483	standard
4.00121	0.0763975	standard
4.04464	0.129815	standard
4.08421	0.0819509	standard
4.18835	0.196071	standard
4.23271	0.116178	standard
5.39384	0.223312	standard
5.41229	0.223281	standard
3.42784	0.0787701	standard
3.46129	0.188679	standard
3.49478	0.120203	standard
3.50761	0.0221051	standard
3.5251	0.114113	standard
3.53754	0.11447	standard
3.55858	0.154541	standard
3.57102	0.153863	standard
3.66825	0.729945	standard
3.72303	0.170122	standard
3.75655	0.25462	standard
3.812	1.00002	standard
3.84413	0.1492	standard
3.85402	0.182701	standard
3.86624	0.110537	standard
3.87966	0.110211	standard
3.89428	0.0887794	standard
3.89937	0.0777397	standard
3.9146	0.0487486	standard
4.01463	0.0935737	standard
4.04379	0.160947	standard
4.07116	0.0952971	standard
4.19388	0.216059	standard
4.22379	0.152265	standard
5.39681	0.258898	standard
5.40925	0.258898	standard
3.4369	0.116189	standard
3.46209	0.264113	standard
3.48729	0.157097	standard
3.50157	0.010868	standard
3.53141	0.13958	standard
3.54078	0.141612	standard
3.55659	0.177844	standard
3.5659	0.176711	standard
3.6683	0.865284	standard
3.73034	0.186591	standard
3.75554	0.296982	standard
3.76823	0.0345205	standard
3.78078	0.146203	standard
3.80393	0.613845	standard
3.81106	1.00007	standard
3.81649	0.831283	standard
3.83199	0.0914608	standard
3.84135	0.147011	standard
3.84957	0.150647	standard
3.85904	0.126215	standard
3.87087	0.084633	standard
3.88038	0.119587	standard
3.88682	0.0826301	standard
3.89135	0.101978	standard
3.89541	0.090132	standard
3.90669	0.0581345	standard
4.0215	0.112368	standard
4.04339	0.197736	standard
4.0644	0.1145	standard
4.19697	0.248676	standard
4.21947	0.191315	standard
5.39834	0.308208	standard
5.4077	0.308202	standard
3.44214	0.133016	standard
3.46246	0.294124	standard
3.48279	0.168986	standard
3.49859	0.005706	standard
3.53512	0.148994	standard
3.54261	0.151249	standard
3.5553	0.181552	standard
3.56279	0.17981	standard
3.6683	0.899859	standard
3.73488	0.185319	standard
3.75505	0.308411	standard
3.7753	0.153074	standard
3.80412	0.657741	standard
3.81051	1.00008	standard
3.81533	0.631358	standard
3.82482	0.182372	standard
3.83278	0.0984934	standard
3.84003	0.138744	standard
3.84654	0.152242	standard
3.85323	0.0760216	standard
3.86459	0.0878021	standard
3.87308	0.0847708	standard
3.88076	0.119197	standard
3.8858	0.0881016	standard
3.88943	0.103861	standard
3.89308	0.0910147	standard
3.90201	0.0608773	standard
4.02576	0.117574	standard
4.04323	0.209398	standard
4.06022	0.119211	standard
4.1989	0.25391	standard
4.21694	0.205744	standard
5.39933	0.321791	standard
5.40681	0.321789	standard
3.44562	0.13674	standard
3.46265	0.293884	standard
3.47971	0.16715	standard
3.5376	0.149422	standard
3.54381	0.151792	standard
3.55435	0.176596	standard
3.56061	0.17447	standard
3.66825	0.88295	standard
3.73796	0.177183	standard
3.75482	0.304221	standard
3.77165	0.140113	standard
3.78163	0.0323166	standard
3.80465	0.668697	standard
3.81012	1.00011	standard
3.81382	0.523957	standard
3.82183	0.21325	standard
3.82688	0.161826	standard
3.8327	0.0929441	standard
3.83907	0.132393	standard
3.84461	0.152567	standard
3.85011	0.07327	standard
3.86752	0.0804572	standard
3.87463	0.0828718	standard
3.88109	0.114228	standard
3.88527	0.0889704	standard
3.88819	0.101296	standard
3.89149	0.0879148	standard
3.89876	0.0606786	standard
4.02861	0.11631	standard
4.04317	0.207829	standard
4.05739	0.117516	standard
4.20029	0.246806	standard
4.21531	0.207164	standard
5.39992	0.318136	standard
5.40612	0.318135	standard
3.44813	0.138199	standard
3.46278	0.292764	standard
3.47744	0.164413	standard
3.53928	0.149308	standard
3.5447	0.151777	standard
3.5537	0.17296	standard
3.55908	0.171098	standard
3.66825	0.871151	standard
3.74021	0.172101	standard
3.75464	0.301024	standard
3.76907	0.138991	standard
3.78535	0.0331029	standard
3.79504	0.0473746	standard
3.80508	0.672255	standard
3.80992	1.00006	standard
3.82363	0.167694	standard
3.82823	0.178458	standard
3.83317	0.0941446	standard
3.83846	0.121188	standard
3.84321	0.151371	standard
3.84794	0.0728713	standard
3.86965	0.0764777	standard
3.87572	0.0813587	standard
3.88135	0.111485	standard
3.88492	0.090672	standard
3.88725	0.0997728	standard
3.89035	0.0850634	standard
3.8965	0.06053	standard
4.03066	0.115282	standard
4.04315	0.206501	standard
4.05536	0.116342	standard
4.20123	0.241954	standard
4.21417	0.207935	standard
5.40031	0.314821	standard
5.40573	0.314821	standard
3.44911	0.141018	standard
3.46282	0.296647	standard
3.47652	0.166033	standard
3.53997	0.152111	standard
3.545	0.154594	standard
3.55346	0.174936	standard
3.55843	0.172555	standard
3.66825	0.88145	standard
3.7411	0.173028	standard
3.75459	0.305515	standard
3.76808	0.141292	standard
3.78683	0.0350974	standard
3.79583	0.0498067	standard
3.80528	0.684584	standard
3.80983	1.00004	standard
3.81528	0.349926	standard
3.82435	0.161389	standard
3.82852	0.177701	standard
3.83314	0.101199	standard
3.83822	0.120316	standard
3.84264	0.153673	standard
3.84706	0.0742813	standard
3.8705	0.0765477	standard
3.87608	0.0817271	standard
3.88138	0.112502	standard
3.88489	0.0927997	standard
3.88687	0.10095	standard
3.88995	0.0850043	standard
3.89561	0.0616081	standard
4.03148	0.116931	standard
4.0431	0.210235	standard
4.05454	0.117923	standard
4.20163	0.244136	standard
4.21372	0.212319	standard
5.40051	0.319454	standard
5.40553	0.319454	standard
3.44999	0.1484	standard
3.46286	0.309385	standard
3.4757	0.173275	standard
3.54056	0.159567	standard
3.5453	0.162202	standard
3.55321	0.181877	standard
3.55789	0.179908	standard
3.65297	0.0152009	standard
3.66825	0.916721	standard
3.68364	0.0152457	standard
3.7419	0.179592	standard
3.75454	0.318781	standard
3.76719	0.148173	standard
3.78807	0.0383228	standard
3.79644	0.0533932	standard
3.80543	0.718733	standard
3.80976	1.00029	standard
3.81531	0.34172	standard
3.82509	0.168487	standard
3.82905	0.179514	standard
3.83318	0.0989568	standard
3.83802	0.123466	standard
3.8422	0.162189	standard
3.84632	0.0780582	standard
3.87129	0.07902	standard
3.87646	0.0854601	standard
3.88143	0.116474	standard
3.88484	0.0976168	standard
3.88656	0.1053	standard
3.88953	0.0879585	standard
3.89477	0.0645763	standard
4.03217	0.12187	standard
4.0431	0.219633	standard
4.05383	0.123127	standard
4.20203	0.253568	standard
4.21329	0.22224	standard
5.4007	0.334652	standard
5.40533	0.334652	standard
3.45146	0.161268	standard
3.46292	0.331515	standard
3.47434	0.18553	standard
3.54161	0.172642	standard
3.5458	0.175889	standard
3.55281	0.194474	standard
3.557	0.192345	standard
3.65454	0.0174659	standard
3.6683	0.97343	standard
3.68206	0.0175927	standard
3.74329	0.19108	standard
3.75449	0.343844	standard
3.7657	0.160595	standard
3.79014	0.0451797	standard
3.79754	0.0612911	standard
3.80569	0.770292	standard
3.80953	1.00004	standard
3.8154	0.326432	standard
3.82596	0.185643	standard
3.82977	0.212303	standard
3.83338	0.0982426	standard
3.83763	0.129371	standard
3.84137	0.175835	standard
3.84509	0.0846411	standard
3.87257	0.083564	standard
3.87713	0.0917213	standard
3.88166	0.123996	standard
3.88461	0.107614	standard
3.88604	0.113762	standard
3.88882	0.0935796	standard
3.89349	0.0697567	standard
4.03341	0.131406	standard
4.04309	0.237668	standard
4.05264	0.132503	standard
4.20262	0.270891	standard
4.21263	0.24165	standard
5.4009	0.359422	standard
5.40514	0.359422	standard
3.45211	0.167165	standard
3.46293	0.338933	standard
3.47376	0.190211	standard
3.54205	0.178637	standard
3.54599	0.181574	standard
3.55266	0.200131	standard
3.5566	0.197507	standard
3.6552	0.0186144	standard
3.6683	0.997785	standard
3.6813	0.0188842	standard
3.74378	0.195585	standard
3.75444	0.352855	standard
3.7651	0.165725	standard
3.79098	0.0484233	standard
3.79801	0.0650344	standard
3.80581	0.792773	standard
3.80942	1.00042	standard
3.81538	0.321774	standard
3.82649	0.173183	standard
3.82993	0.214673	standard
3.8335	0.0995559	standard
3.83753	0.131658	standard
3.84107	0.1806	standard
3.8445	0.088334	standard
3.87307	0.0852073	standard
3.87742	0.0941947	standard
3.88164	0.128237	standard
3.88448	0.110752	standard
3.88584	0.116535	standard
3.88854	0.0955839	standard
3.8929	0.0720974	standard
4.03391	0.13521	standard
4.04309	0.242796	standard
4.05214	0.136061	standard
4.20282	0.277741	standard
4.21233	0.249584	standard
5.4011	0.370582	standard
5.40504	0.370582	standard
3.45262	0.169714	standard
3.46296	0.342369	standard
3.47325	0.189731	standard
3.54245	0.180256	standard
3.54619	0.183292	standard
3.55246	0.201043	standard
3.55621	0.19831	standard
3.65576	0.0193745	standard
3.6683	1.0	standard
3.68074	0.0196351	standard
3.74428	0.195904	standard
3.75444	0.35499	standard
3.76451	0.167299	standard
3.79172	0.0507063	standard
3.79848	0.0676763	standard
3.80592	0.793128	standard
3.80933	0.976407	standard
3.81104	0.64488	standard
3.81541	0.312042	standard
3.82486	0.0846334	standard
3.82694	0.16928	standard
3.83018	0.19796	standard
3.83361	0.0993524	standard
3.83743	0.131778	standard
3.84073	0.186217	standard
3.844	0.0893186	standard
3.87356	0.0853632	standard
3.87759	0.0935911	standard
3.88175	0.129191	standard
3.88434	0.112816	standard
3.88564	0.117431	standard
3.88826	0.095627	standard
3.8924	0.0726151	standard
4.03436	0.13589	standard
4.04305	0.244471	standard
4.05167	0.136705	standard
4.20302	0.278546	standard
4.21208	0.251608	standard
5.4012	0.373012	standard
5.40494	0.373014	standard
3.45361	0.176054	standard
3.46298	0.353146	standard
3.47236	0.192062	standard
3.54304	0.18552	standard
3.54649	0.188594	standard
3.55226	0.205736	standard
3.55561	0.203006	standard
3.65691	0.02173	standard
3.66825	1.00144	standard
3.67969	0.02162	standard
3.74517	0.199495	standard
3.75439	0.365348	standard
3.76362	0.172579	standard
3.793	0.0560307	standard
3.79914	0.0730915	standard
3.8061	0.803574	standard
3.8092	0.981565	standard
3.81543	0.300299	standard
3.82367	0.0756249	standard
3.82757	0.18495	standard
3.83065	0.195595	standard
3.83372	0.101734	standard
3.83723	0.133172	standard
3.84023	0.193075	standard
3.84322	0.0927512	standard
3.87435	0.0863982	standard
3.87809	0.096279	standard
3.88187	0.13069	standard
3.88426	0.117358	standard
3.88532	0.121059	standard
3.88784	0.0971123	standard
3.89152	0.0750943	standard
4.03515	0.139405	standard
4.04306	0.255948	standard
4.05093	0.140155	standard
4.20341	0.284495	standard
4.21164	0.260049	standard
5.40129	0.382437	standard
5.40474	0.382437	standard
3.45505	0.186273	standard
3.46303	0.362054	standard
3.47097	0.194446	standard
3.54403	0.193183	standard
3.54694	0.195536	standard
3.55176	0.210609	standard
3.55472	0.207571	standard
3.65855	0.0260985	standard
3.6683	0.983561	standard
3.67805	0.0261447	standard
3.74656	0.201223	standard
3.75435	0.376093	standard
3.76213	0.182474	standard
3.79498	0.0654988	standard
3.80019	0.0826359	standard
3.80639	0.817964	standard
3.80902	1.00074	standard
3.81243	0.314453	standard
3.81545	0.2853	standard
3.82255	0.0793578	standard
3.82551	0.073937	standard
3.8288	0.146221	standard
3.8313	0.20026	standard
3.83392	0.10627	standard
3.83683	0.134483	standard
3.83939	0.201264	standard
3.84194	0.0972579	standard
3.87569	0.0879845	standard
3.87875	0.0980647	standard
3.88193	0.137204	standard
3.88398	0.121317	standard
3.88496	0.124119	standard
3.88711	0.0998898	standard
3.89024	0.0780449	standard
4.03639	0.144466	standard
4.04306	0.258509	standard
4.04966	0.145123	standard
4.20401	0.292325	standard
4.21099	0.269919	standard
5.40159	0.396415	standard
5.40445	0.396417	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Sucrose

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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