Benzylsuccinic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01449
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1
	Note 1	21.22?23,24
	Note 2	cosy,HSQC available
	Note 3	cosy gave connectivities 21..25

Sample description:

Compound	Type	Concentration
benzylsuccinic acid	Solute	Saturated1
ethanol	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	16	17	19	20	18	21	22	25	23	24
16	7.171	7.516	0	0	7.516	0	0	0	0	0
17	0	7.247	7.502	0	0	0	0	0	0	0
19	0	0	7.186	0	0	0	0	0	0	0
20	0	0	0	7.186	7.502	0	0	0	0	0
18	0	0	0	0	7.247	0	0	0	0	0
21	0	0	0	0	0	3.023	-13.99	6.077	0	0
22	0	0	0	0	0	0	2.789	8.253	0	0
25	0	0	0	0	0	0	0	3.039	8.561	5.253
23	0	0	0	0	0	0	0	0	2.553	-17.609
24	0	0	0	0	0	0	0	0	0	2.306

Spectra

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

PPM	Amplitude	Peak Type
2.2821	0.149364	standard
2.28729	0.100278	standard
2.29246	0.150867	standard
2.31757	0.234923	standard
2.32741	0.233754	standard
2.52819	0.180651	standard
2.53657	0.0830266	standard
2.54498	0.192892	standard
2.56363	0.146653	standard
2.57996	0.155488	standard
2.58855	0.016536	standard
2.76247	0.0807071	standard
2.76838	0.0564231	standard
2.77257	0.045126	standard
2.78258	0.209453	standard
2.79396	0.231249	standard
2.80402	0.0568564	standard
2.80831	0.0772686	standard
2.81397	0.121234	standard
3.00301	0.169946	standard
3.01498	0.32326	standard
3.02196	0.135483	standard
3.03586	0.341332	standard
3.04116	0.298541	standard
3.05179	0.0767008	standard
3.05645	0.101337	standard
3.06837	0.0428031	standard
7.15481	0.153897	standard
7.16959	0.374207	standard
7.17746	0.663791	standard
7.18415	0.413637	standard
7.19218	1.00004	standard
7.23394	0.616936	standard
7.24871	0.709139	standard
7.26343	0.262336	standard
1.89996	0.00383213	standard
2.03138	0.00964712	standard
2.29601	0.0567041	standard
2.38081	0.13933	standard
2.44419	0.0993331	standard
2.5287	0.122847	standard
2.64445	0.0379791	standard
2.73372	0.0440271	standard
2.93609	0.315161	standard
3.20971	0.0342811	standard
3.30215	0.0137041	standard
3.4422	0.00489512	standard
7.20744	1.0	standard
2.04784	0.0122921	standard
2.13523	0.0177521	standard
2.19102	0.006381	standard
2.33062	0.0770832	standard
2.41265	0.172483	standard
2.52602	0.122259	standard
2.68502	0.0376302	standard
2.77154	0.056934	standard
2.81951	0.0414921	standard
2.9109	0.262695	standard
2.95778	0.169114	standard
2.97796	0.162563	standard
3.0527	0.0541001	standard
3.14256	0.0611293	standard
3.21279	0.0228371	standard
3.30305	0.00664212	standard
7.20736	1.0	standard
2.12055	0.0224342	standard
2.18606	0.028544	standard
2.34104	0.0953713	standard
2.40472	0.119977	standard
2.43611	0.12027	standard
2.52576	0.123093	standard
2.59872	0.0218662	standard
2.66409	0.0193611	standard
2.72114	0.0602161	standard
2.74661	0.0474351	standard
2.78083	0.0706456	standard
2.90064	0.222375	standard
2.98606	0.177076	standard
3.02443	0.0659831	standard
3.04407	0.0646921	standard
3.10703	0.0905652	standard
3.16633	0.034499	standard
3.23431	0.00877313	standard
7.20686	1.0	standard
7.38863	0.0122641	standard
2.14457	0.0274911	standard
2.20245	0.0332281	standard
2.34016	0.104486	standard
2.39415	0.125108	standard
2.44603	0.116896	standard
2.52651	0.127185	standard
2.62431	0.0260061	standard
2.72762	0.078856	standard
2.78573	0.0768971	standard
2.8458	0.0261941	standard
2.89241	0.181459	standard
2.93139	0.109652	standard
2.9885	0.185633	standard
3.02523	0.0765163	standard
3.04119	0.0660211	standard
3.09618	0.104007	standard
3.15015	0.040478	standard
3.2117	0.00994813	standard
7.20635	1.0	standard
7.33299	0.0217931	standard
7.37093	0.016344	standard
2.16363	0.032851	standard
2.21522	0.040155	standard
2.33914	0.117644	standard
2.38874	0.133833	standard
2.45403	0.121309	standard
2.52744	0.132824	standard
2.64038	0.0361494	standard
2.7029	0.047817	standard
2.73744	0.067451	standard
2.78862	0.086457	standard
2.84107	0.026018	standard
2.88568	0.169643	standard
2.92321	0.086264	standard
2.93846	0.105507	standard
2.99082	0.196747	standard
3.02375	0.0890326	standard
3.08777	0.117212	standard
3.1377	0.0472608	standard
3.19369	0.011336	standard
7.06667	0.0177101	standard
7.20565	1.0	standard
7.32307	0.0297391	standard
7.35659	0.0198193	standard
2.24183	0.0838431	standard
2.26697	0.0913851	standard
2.32982	0.185247	standard
2.35468	0.19594	standard
2.40025	0.00532912	standard
2.49599	0.153717	standard
2.53586	0.171744	standard
2.58416	0.0792706	standard
2.62322	0.0987343	standard
2.66419	0.00513212	standard
2.66974	0.00518812	standard
2.71892	0.0565017	standard
2.74106	0.0223761	standard
2.76866	0.13844	standard
2.79628	0.172735	standard
2.8248	0.0408222	standard
2.84581	0.15667	standard
2.97443	0.142217	standard
3.00316	0.30224	standard
3.02315	0.136684	standard
3.05146	0.216314	standard
3.05718	0.204775	standard
3.08216	0.0824191	standard
3.11434	0.023972	standard
7.12747	0.0573402	standard
7.16437	0.304142	standard
7.17545	0.262274	standard
7.19777	1.00001	standard
7.22181	0.59998	standard
7.2448	0.238771	standard
7.2528	0.222932	standard
7.28679	0.0763206	standard
7.29429	0.0697017	standard
2.26479	0.115883	standard
2.28181	0.119824	standard
2.32368	0.218036	standard
2.3402	0.226131	standard
2.51306	0.168849	standard
2.54052	0.185262	standard
2.57227	0.120889	standard
2.59856	0.136699	standard
2.6203	0.006714	standard
2.63359	0.003632	standard
2.74386	0.0767883	standard
2.75615	0.0354179	standard
2.77693	0.183005	standard
2.79565	0.214832	standard
2.81673	0.0563212	standard
2.82868	0.151469	standard
2.99056	0.171977	standard
3.01001	0.368954	standard
3.02759	0.153919	standard
3.04136	0.321752	standard
3.04891	0.242719	standard
3.06082	0.103361	standard
3.06879	0.0872739	standard
3.08855	0.0329661	standard
7.14303	0.101856	standard
7.17101	0.503191	standard
7.19497	1.0	standard
7.22777	0.61723	standard
7.25123	0.390202	standard
7.27453	0.146719	standard
2.2757	0.137381	standard
2.2822	0.0942645	standard
2.28858	0.139048	standard
2.32003	0.231835	standard
2.33232	0.235002	standard
2.52235	0.178307	standard
2.5289	0.0701354	standard
2.53668	0.0734231	standard
2.54322	0.191962	standard
2.5668	0.141697	standard
2.58678	0.15346	standard
2.60024	0.010738	standard
2.75562	0.0843704	standard
2.76367	0.0471803	standard
2.77122	0.0390776	standard
2.78053	0.199567	standard
2.79476	0.225823	standard
2.80422	0.0490719	standard
2.81174	0.0693868	standard
2.81964	0.141012	standard
2.99813	0.164929	standard
3.01312	0.336771	standard
3.03038	0.183026	standard
3.03745	0.36	standard
3.044	0.284775	standard
3.06103	0.096833	standard
3.07589	0.0395518	standard
7.15044	0.134024	standard
7.1691	0.365244	standard
7.17516	0.593725	standard
7.18728	0.459853	standard
7.19344	1.00018	standard
7.23138	0.631276	standard
7.24963	0.593403	standard
7.26777	0.215472	standard
2.2821	0.149377	standard
2.28729	0.100271	standard
2.29246	0.150879	standard
2.31757	0.234923	standard
2.32741	0.233754	standard
2.52819	0.180724	standard
2.53657	0.0830145	standard
2.54498	0.192895	standard
2.56363	0.146662	standard
2.57996	0.155501	standard
2.76247	0.0807022	standard
2.76838	0.0564251	standard
2.77257	0.045128	standard
2.78258	0.20947	standard
2.79396	0.231262	standard
2.80402	0.0568563	standard
2.80831	0.0772638	standard
2.81397	0.121211	standard
3.00301	0.169955	standard
3.01498	0.323249	standard
3.02196	0.135459	standard
3.03586	0.341323	standard
3.04116	0.298506	standard
3.0518	0.0768778	standard
3.05646	0.10113	standard
3.06837	0.0428023	standard
7.15481	0.15391	standard
7.16958	0.374035	standard
7.17748	0.66411	standard
7.18415	0.413819	standard
7.19218	1.00004	standard
7.23394	0.616922	standard
7.2487	0.712124	standard
7.26343	0.262349	standard
2.28635	0.160791	standard
2.29485	0.162153	standard
2.30592	0.017311	standard
2.3159	0.229041	standard
2.32402	0.22569	standard
2.53213	0.181847	standard
2.53915	0.0817791	standard
2.5462	0.192735	standard
2.55515	0.0315771	standard
2.56159	0.148876	standard
2.57542	0.155787	standard
2.76706	0.0716953	standard
2.77167	0.0659713	standard
2.77373	0.0579954	standard
2.77769	0.0463705	standard
2.78389	0.222266	standard
2.79334	0.241121	standard
2.79965	0.0546749	standard
2.80339	0.072043	standard
2.80561	0.0847773	standard
2.81016	0.102344	standard
2.81767	0.015084	standard
3.00633	0.174512	standard
3.01633	0.325769	standard
3.02472	0.130383	standard
3.03231	0.364509	standard
3.035	0.326474	standard
3.03898	0.264191	standard
3.04976	0.0794638	standard
3.05349	0.105258	standard
3.06332	0.0450564	standard
7.15766	0.166184	standard
7.17006	0.384857	standard
7.17898	0.739868	standard
7.19124	1.00043	standard
7.23583	0.599154	standard
7.2482	0.775302	standard
7.26056	0.294304	standard
2.28937	0.173959	standard
2.2965	0.175238	standard
2.31455	0.215164	standard
2.32164	0.21433	standard
2.53504	0.183628	standard
2.5389	0.0728881	standard
2.54321	0.0741883	standard
2.54709	0.194233	standard
2.55571	0.0379422	standard
2.5602	0.152615	standard
2.56355	0.0641201	standard
2.56885	0.0641223	standard
2.57218	0.157885	standard
2.77037	0.062999	standard
2.77431	0.0785478	standard
2.78473	0.225486	standard
2.79291	0.243198	standard
2.80335	0.0978882	standard
2.80729	0.0838784	standard
2.81592	0.0102219	standard
3.00876	0.18011	standard
3.01739	0.330722	standard
3.02654	0.14329	standard
3.03229	0.398806	standard
3.03453	0.346839	standard
3.03995	0.225284	standard
3.04354	0.118147	standard
3.04834	0.0856635	standard
3.05128	0.106464	standard
3.05986	0.0467469	standard
7.15967	0.176269	standard
7.1703	0.400172	standard
7.18013	0.929232	standard
7.19054	1.00052	standard
7.23728	0.582956	standard
7.24791	0.811055	standard
7.25853	0.319181	standard
2.29047	0.177937	standard
2.29718	0.181145	standard
2.30406	0.0182123	standard
2.31398	0.20938	standard
2.32068	0.208333	standard
2.53617	0.184165	standard
2.53892	0.0800618	standard
2.54741	0.193429	standard
2.5597	0.152601	standard
2.56356	0.060362	standard
2.56692	0.0595526	standard
2.57089	0.15722	standard
2.76284	0.00642008	standard
2.7717	0.0584651	standard
2.77548	0.0873524	standard
2.78504	0.222221	standard
2.79269	0.23754	standard
2.80237	0.104836	standard
2.80602	0.0756608	standard
2.81508	0.00858852	standard
3.0097	0.181119	standard
3.01778	0.313901	standard
3.02727	0.159622	standard
3.03237	0.39638	standard
3.03431	0.355789	standard
3.03991	0.210116	standard
3.04316	0.11687	standard
3.04762	0.0865211	standard
3.05049	0.106084	standard
3.05837	0.0472066	standard
7.16046	0.178393	standard
7.1704	0.401341	standard
7.18031	1.00022	standard
7.19024	0.990319	standard
7.23787	0.577185	standard
7.24779	0.817644	standard
7.25773	0.323683	standard
2.29157	0.189619	standard
2.29777	0.188409	standard
2.30521	0.0175557	standard
2.31352	0.207384	standard
2.31982	0.206096	standard
2.53724	0.189229	standard
2.54773	0.19827	standard
2.5521	0.038345	standard
2.55587	0.0427791	standard
2.55927	0.156627	standard
2.5637	0.0631857	standard
2.5653	0.0629418	standard
2.56974	0.161102	standard
2.76355	0.00558225	standard
2.77279	0.0561672	standard
2.7763	0.0961448	standard
2.78534	0.224613	standard
2.79249	0.239222	standard
2.80154	0.116581	standard
2.80504	0.0711373	standard
2.81443	0.00735082	standard
3.01055	0.183922	standard
3.01812	0.310534	standard
3.02779	0.177848	standard
3.03249	0.397144	standard
3.03387	0.36948	standard
3.03981	0.205498	standard
3.04289	0.116188	standard
3.0471	0.0909412	standard
3.0498	0.10824	standard
3.05719	0.0483984	standard
7.16115	0.183779	standard
7.17048	0.409758	standard
7.18048	0.939929	standard
7.18999	1.00014	standard
7.23837	0.576395	standard
7.24771	0.844148	standard
7.25703	0.339667	standard
2.29324	0.199009	standard
2.29877	0.200376	standard
2.31269	0.201133	standard
2.31543	0.128279	standard
2.3184	0.199922	standard
2.53434	0.0219017	standard
2.53895	0.198896	standard
2.5483	0.200849	standard
2.55847	0.16232	standard
2.56316	0.0825763	standard
2.56786	0.159944	standard
2.76485	0.0043008	standard
2.77447	0.0502844	standard
2.77766	0.114214	standard
2.78255	0.0509742	standard
2.78584	0.225867	standard
2.79219	0.239041	standard
2.79561	0.0559441	standard
2.80037	0.135869	standard
2.80357	0.0622588	standard
2.8134	0.00543314	standard
3.01195	0.187641	standard
3.01868	0.30153	standard
3.02949	0.224483	standard
3.03301	0.397696	standard
3.03961	0.204027	standard
3.04243	0.115951	standard
3.04619	0.0972377	standard
3.0485	0.111571	standard
3.05511	0.050548	standard
7.16227	0.1893	standard
7.17058	0.419326	standard
7.18122	0.816462	standard
7.18955	1.00081	standard
7.2393	0.566295	standard
7.24757	0.856576	standard
7.25588	0.35286	standard
2.29393	0.203566	standard
2.29918	0.204907	standard
2.31239	0.200867	standard
2.3151	0.143751	standard
2.31781	0.199672	standard
2.53477	0.0182642	standard
2.53969	0.203363	standard
2.54849	0.205686	standard
2.55516	0.0451835	standard
2.55817	0.164252	standard
2.56219	0.0671233	standard
2.56315	0.0671237	standard
2.56706	0.162007	standard
2.7752	0.0481109	standard
2.77824	0.122871	standard
2.78199	0.0503288	standard
2.78604	0.227577	standard
2.79209	0.240138	standard
2.79616	0.0559732	standard
2.79989	0.144805	standard
2.80295	0.0588747	standard
2.81292	0.00478702	standard
3.01254	0.189788	standard
3.01892	0.301951	standard
3.02935	0.252755	standard
3.03237	0.391246	standard
3.03954	0.206215	standard
3.04225	0.115477	standard
3.0458	0.0987998	standard
3.04801	0.113707	standard
3.05431	0.0511248	standard
7.16277	0.192572	standard
7.17058	0.425011	standard
7.17857	0.374899	standard
7.18148	0.811137	standard
7.18936	1.00131	standard
7.23966	0.566877	standard
7.24753	0.865394	standard
7.25538	0.362185	standard
2.29451	0.206746	standard
2.29953	0.210238	standard
2.31209	0.200388	standard
2.31465	0.144936	standard
2.31722	0.199255	standard
2.53513	0.0150511	standard
2.54037	0.209274	standard
2.54867	0.211215	standard
2.55485	0.0446227	standard
2.55795	0.166573	standard
2.56092	0.0640661	standard
2.56331	0.0630287	standard
2.56637	0.163034	standard
2.77319	0.0190123	standard
2.77568	0.0441411	standard
2.77879	0.132206	standard
2.78162	0.0536576	standard
2.78624	0.227856	standard
2.79199	0.239832	standard
2.79649	0.0594976	standard
2.79943	0.154318	standard
2.80256	0.0535838	standard
2.80492	0.0238741	standard
2.80758	0.0114853	standard
2.81254	0.00420732	standard
3.01309	0.191955	standard
3.01915	0.298567	standard
3.02937	0.267624	standard
3.0322	0.397371	standard
3.03945	0.203524	standard
3.04207	0.114653	standard
3.04538	0.0985816	standard
3.04762	0.114426	standard
3.05352	0.0515082	standard
7.16319	0.192191	standard
7.17067	0.428594	standard
7.17819	0.342203	standard
7.18172	0.805972	standard
7.1892	1.0003	standard
7.24	0.55727	standard
7.24749	0.868811	standard
7.25497	0.366382	standard
2.29558	0.212928	standard
2.3002	0.214228	standard
2.3116	0.20499	standard
2.31622	0.203878	standard
2.53568	0.0104422	standard
2.54154	0.221984	standard
2.54905	0.22098	standard
2.55746	0.172254	standard
2.5651	0.169626	standard
2.77357	0.0131721	standard
2.77646	0.0370498	standard
2.77965	0.149622	standard
2.78654	0.231238	standard
2.79179	0.242285	standard
2.7986	0.169521	standard
2.80188	0.0431329	standard
2.80479	0.0158276	standard
2.80731	0.00816364	standard
3.01403	0.196671	standard
3.01952	0.297809	standard
3.02642	0.0946539	standard
3.02953	0.287633	standard
3.03176	0.34782	standard
3.03455	0.196364	standard
3.03939	0.206145	standard
3.04179	0.115	standard
3.04479	0.105604	standard
3.04682	0.117305	standard
3.05214	0.0528437	standard
7.16393	0.198556	standard
7.17069	0.439198	standard
7.17753	0.313816	standard
7.18208	0.821368	standard
7.1889	1.00033	standard
7.24062	0.55769	standard
7.24743	0.886295	standard
7.25421	0.380446	standard
2.29723	0.221153	standard
2.30116	0.222192	standard
2.3068	0.0196568	standard
2.31082	0.223268	standard
2.31469	0.218742	standard
2.54324	0.232897	standard
2.54967	0.235093	standard
2.55681	0.19055	standard
2.56317	0.187101	standard
2.56695	0.0151535	standard
2.7739	0.0065448	standard
2.77712	0.0196752	standard
2.78107	0.176106	standard
2.78703	0.233859	standard
2.79139	0.243192	standard
2.79735	0.19841	standard
2.80131	0.022875	standard
2.80457	0.00788828	standard
2.80678	0.00465923	standard
3.01544	0.201274	standard
3.02009	0.292936	standard
3.02593	0.105914	standard
3.03019	0.372735	standard
3.03311	0.149919	standard
3.03513	0.176527	standard
3.03934	0.207547	standard
3.0413	0.115879	standard
3.04386	0.111887	standard
3.0455	0.115994	standard
3.05016	0.0540101	standard
7.16502	0.205415	standard
7.17078	0.445184	standard
7.17655	0.286032	standard
7.18267	0.83908	standard
7.18842	1.00002	standard
7.24159	0.549604	standard
7.24733	0.901759	standard
7.25309	0.397489	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:

Benzylsuccinic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help