2-(Benzylthio)propanoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.00713 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1 | |
| Note 1 | 18,19,20,21 overlap (strong coupling) | |
| Note 2 | 17 hexet |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(Benzylthio)propanoic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 1.328 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.541 |
| 15 | 0 | 1.328 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.541 |
| 16 | 0 | 0 | 1.328 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.541 |
| 17 | 0 | 0 | 0 | 7.319 | 8.896 | 8.896 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.386 | 1.5 | 8.921 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 7.386 | 0 | 8.921 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.384 | 1.5 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.384 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.798 | -12.645 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.763 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.308 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.32168 | 0.710077 | standard |
| 1.33422 | 0.710079 | standard |
| 3.28922 | 0.0621175 | standard |
| 3.30178 | 0.178357 | standard |
| 3.31433 | 0.178767 | standard |
| 3.32689 | 0.0621185 | standard |
| 3.74964 | 0.114613 | standard |
| 3.77066 | 0.357228 | standard |
| 3.7902 | 0.356919 | standard |
| 3.81122 | 0.11471 | standard |
| 7.29323 | 0.00897134 | standard |
| 7.30215 | 0.0301014 | standard |
| 7.30933 | 0.0634842 | standard |
| 7.31708 | 0.106812 | standard |
| 7.32492 | 0.0899578 | standard |
| 7.33189 | 0.0695634 | standard |
| 7.34085 | 0.0295142 | standard |
| 7.35102 | 0.010047 | standard |
| 7.37354 | 0.092926 | standard |
| 7.38198 | 1.00058 | standard |
| 7.38818 | 0.524 | standard |
| 7.40603 | 0.0354904 | standard |
| 1.23012 | 0.291548 | standard |
| 1.41724 | 0.360299 | standard |
| 3.0401 | 0.0400791 | standard |
| 3.22142 | 0.0781794 | standard |
| 3.41022 | 0.068359 | standard |
| 3.60427 | 0.0319561 | standard |
| 3.78042 | 0.450381 | standard |
| 7.37125 | 1.0 | standard |
| 1.26336 | 0.345476 | standard |
| 1.38866 | 0.394157 | standard |
| 3.12597 | 0.040138 | standard |
| 3.25001 | 0.091435 | standard |
| 3.37555 | 0.0824164 | standard |
| 3.50211 | 0.0295654 | standard |
| 3.78043 | 0.491078 | standard |
| 7.37187 | 1.0 | standard |
| 1.27981 | 0.398549 | standard |
| 1.3739 | 0.437871 | standard |
| 3.17028 | 0.042747 | standard |
| 3.26399 | 0.104736 | standard |
| 3.35807 | 0.0971224 | standard |
| 3.45247 | 0.033266 | standard |
| 3.78038 | 0.537762 | standard |
| 7.37309 | 1.0 | standard |
| 1.28525 | 0.422711 | standard |
| 1.3689 | 0.458394 | standard |
| 3.18514 | 0.0441972 | standard |
| 3.26862 | 0.110515 | standard |
| 3.35229 | 0.103893 | standard |
| 3.43611 | 0.035224 | standard |
| 3.78043 | 0.555862 | standard |
| 7.37383 | 1.0 | standard |
| 1.2896 | 0.445581 | standard |
| 1.36492 | 0.479086 | standard |
| 3.19724 | 0.0456793 | standard |
| 3.2724 | 0.116299 | standard |
| 3.3477 | 0.109627 | standard |
| 3.42312 | 0.0371431 | standard |
| 3.78043 | 0.570346 | standard |
| 7.37447 | 1.0 | standard |
| 1.30897 | 0.617156 | standard |
| 1.34661 | 0.626927 | standard |
| 3.25205 | 0.0546281 | standard |
| 3.28967 | 0.155004 | standard |
| 3.32735 | 0.156178 | standard |
| 3.36505 | 0.0546799 | standard |
| 3.7128 | 0.0294925 | standard |
| 3.77664 | 0.482216 | standard |
| 3.78422 | 0.482238 | standard |
| 3.84796 | 0.0293812 | standard |
| 7.27088 | 0.0196373 | standard |
| 7.29368 | 0.0401771 | standard |
| 7.30382 | 0.0562343 | standard |
| 7.31424 | 0.0474143 | standard |
| 7.32613 | 0.0876319 | standard |
| 7.35066 | 0.198366 | standard |
| 7.37775 | 1.0 | standard |
| 7.45072 | 0.0128381 | standard |
| 1.31533 | 0.675228 | standard |
| 1.34046 | 0.678161 | standard |
| 3.27059 | 0.0592582 | standard |
| 3.29572 | 0.167854 | standard |
| 3.32081 | 0.170933 | standard |
| 3.34592 | 0.0593214 | standard |
| 3.7321 | 0.0545376 | standard |
| 3.77429 | 0.420575 | standard |
| 3.78657 | 0.420884 | standard |
| 3.82876 | 0.0544856 | standard |
| 7.26767 | 0.006459 | standard |
| 7.28302 | 0.0211538 | standard |
| 7.29391 | 0.0362189 | standard |
| 7.31222 | 0.0848437 | standard |
| 7.32677 | 0.0887324 | standard |
| 7.33239 | 0.0827602 | standard |
| 7.34245 | 0.118746 | standard |
| 7.3665 | 0.149597 | standard |
| 7.37953 | 1.00004 | standard |
| 7.39181 | 0.462968 | standard |
| 7.42741 | 0.0204966 | standard |
| 1.31848 | 0.69925 | standard |
| 1.33732 | 0.699493 | standard |
| 3.27991 | 0.0612135 | standard |
| 3.29874 | 0.175604 | standard |
| 3.31757 | 0.175745 | standard |
| 3.3364 | 0.0612224 | standard |
| 3.74111 | 0.0783368 | standard |
| 3.77275 | 0.394622 | standard |
| 3.78801 | 0.394669 | standard |
| 3.81965 | 0.0783219 | standard |
| 7.28067 | 0.006903 | standard |
| 7.29289 | 0.0251678 | standard |
| 7.3036 | 0.0524095 | standard |
| 7.31508 | 0.0995221 | standard |
| 7.32602 | 0.093803 | standard |
| 7.33748 | 0.0891258 | standard |
| 7.35042 | 0.0497135 | standard |
| 7.35835 | 0.0492826 | standard |
| 7.38066 | 1.00002 | standard |
| 7.39029 | 0.499308 | standard |
| 7.41649 | 0.0252238 | standard |
| 1.32039 | 0.707735 | standard |
| 1.33546 | 0.707736 | standard |
| 3.28546 | 0.0618774 | standard |
| 3.30059 | 0.177858 | standard |
| 3.31566 | 0.177908 | standard |
| 3.33075 | 0.0618955 | standard |
| 3.74636 | 0.0970155 | standard |
| 3.77165 | 0.374319 | standard |
| 3.78921 | 0.374318 | standard |
| 3.8145 | 0.0974885 | standard |
| 7.28845 | 0.00720325 | standard |
| 7.29849 | 0.0279699 | standard |
| 7.30712 | 0.0604709 | standard |
| 7.31016 | 0.0516854 | standard |
| 7.31639 | 0.104489 | standard |
| 7.32521 | 0.0928042 | standard |
| 7.33424 | 0.0762072 | standard |
| 7.34481 | 0.0352742 | standard |
| 7.36372 | 0.0404139 | standard |
| 7.38142 | 1.00004 | standard |
| 7.38905 | 0.516996 | standard |
| 7.41015 | 0.0322992 | standard |
| 1.32168 | 0.709951 | standard |
| 1.33422 | 0.709965 | standard |
| 3.28922 | 0.0621075 | standard |
| 3.30178 | 0.178329 | standard |
| 3.31433 | 0.178738 | standard |
| 3.32689 | 0.0621085 | standard |
| 3.74964 | 0.114699 | standard |
| 3.77066 | 0.357189 | standard |
| 3.7902 | 0.357189 | standard |
| 3.81122 | 0.114697 | standard |
| 7.29323 | 0.00897134 | standard |
| 7.30215 | 0.0301014 | standard |
| 7.30933 | 0.0634842 | standard |
| 7.31708 | 0.106812 | standard |
| 7.32492 | 0.0899588 | standard |
| 7.33189 | 0.0695637 | standard |
| 7.34085 | 0.0295152 | standard |
| 7.35102 | 0.0100472 | standard |
| 7.37354 | 0.092928 | standard |
| 7.38198 | 1.00058 | standard |
| 7.38818 | 0.524002 | standard |
| 7.40603 | 0.0354904 | standard |
| 1.32257 | 0.708743 | standard |
| 1.33335 | 0.709377 | standard |
| 3.2919 | 0.0620296 | standard |
| 3.30263 | 0.178416 | standard |
| 3.31344 | 0.178412 | standard |
| 3.32421 | 0.0620105 | standard |
| 3.75182 | 0.127645 | standard |
| 3.76987 | 0.342352 | standard |
| 3.79089 | 0.342427 | standard |
| 3.80894 | 0.127617 | standard |
| 7.2969 | 0.00946089 | standard |
| 7.30472 | 0.0309256 | standard |
| 7.31081 | 0.0633301 | standard |
| 7.31749 | 0.105629 | standard |
| 7.3246 | 0.0863276 | standard |
| 7.33017 | 0.064087 | standard |
| 7.33798 | 0.0263894 | standard |
| 7.34667 | 0.00719087 | standard |
| 7.37482 | 0.0886759 | standard |
| 7.38243 | 1.0 | standard |
| 7.38761 | 0.523125 | standard |
| 7.38956 | 0.470903 | standard |
| 7.4031 | 0.0382004 | standard |
| 1.32294 | 0.705421 | standard |
| 1.33295 | 0.705423 | standard |
| 3.29299 | 0.0616635 | standard |
| 3.30303 | 0.177403 | standard |
| 3.31304 | 0.177396 | standard |
| 3.32312 | 0.0616424 | standard |
| 3.75271 | 0.132233 | standard |
| 3.76957 | 0.33434 | standard |
| 3.79129 | 0.33434 | standard |
| 3.80815 | 0.132232 | standard |
| 7.29833 | 0.0095291 | standard |
| 7.30571 | 0.0314448 | standard |
| 7.31107 | 0.0614386 | standard |
| 7.31762 | 0.104527 | standard |
| 7.32285 | 0.0795345 | standard |
| 7.32448 | 0.0854826 | standard |
| 7.32946 | 0.0624753 | standard |
| 7.3368 | 0.0243894 | standard |
| 7.34497 | 0.00632433 | standard |
| 7.37543 | 0.0875266 | standard |
| 7.38257 | 1.00064 | standard |
| 7.38738 | 0.517956 | standard |
| 7.38938 | 0.464977 | standard |
| 7.40196 | 0.0392204 | standard |
| 1.32324 | 0.703448 | standard |
| 1.33266 | 0.703448 | standard |
| 3.29388 | 0.0614704 | standard |
| 3.30333 | 0.17687 | standard |
| 3.31275 | 0.176882 | standard |
| 3.32213 | 0.0615186 | standard |
| 3.7535 | 0.137296 | standard |
| 3.76927 | 0.328173 | standard |
| 3.79159 | 0.328173 | standard |
| 3.80736 | 0.137296 | standard |
| 7.29961 | 0.00963301 | standard |
| 7.30661 | 0.0321928 | standard |
| 7.31127 | 0.0615983 | standard |
| 7.31258 | 0.0601226 | standard |
| 7.31776 | 0.104361 | standard |
| 7.32235 | 0.0791455 | standard |
| 7.32421 | 0.0835732 | standard |
| 7.32885 | 0.0613307 | standard |
| 7.33577 | 0.0234786 | standard |
| 7.34348 | 0.00569875 | standard |
| 7.37598 | 0.0870471 | standard |
| 7.38272 | 1.00006 | standard |
| 7.38718 | 0.513676 | standard |
| 7.38921 | 0.461998 | standard |
| 7.40092 | 0.0402858 | standard |
| 1.32376 | 0.704499 | standard |
| 1.33216 | 0.705545 | standard |
| 3.29547 | 0.0616895 | standard |
| 3.30382 | 0.17734 | standard |
| 3.31222 | 0.177636 | standard |
| 3.32064 | 0.0616374 | standard |
| 3.75469 | 0.146646 | standard |
| 3.76878 | 0.319829 | standard |
| 3.79208 | 0.31984 | standard |
| 3.80617 | 0.146641 | standard |
| 7.30173 | 0.0101067 | standard |
| 7.30799 | 0.0332143 | standard |
| 7.31197 | 0.0614708 | standard |
| 7.31441 | 0.0622555 | standard |
| 7.31794 | 0.1037 | standard |
| 7.32186 | 0.0775733 | standard |
| 7.3238 | 0.0836306 | standard |
| 7.32774 | 0.0591349 | standard |
| 7.33395 | 0.0220381 | standard |
| 7.37689 | 0.0864449 | standard |
| 7.38299 | 1.00067 | standard |
| 7.38685 | 0.513976 | standard |
| 7.38881 | 0.457356 | standard |
| 7.39925 | 0.0423532 | standard |
| 1.32401 | 0.701415 | standard |
| 1.33194 | 0.701425 | standard |
| 3.29616 | 0.0614155 | standard |
| 3.30409 | 0.176898 | standard |
| 3.31202 | 0.176897 | standard |
| 3.31995 | 0.0614165 | standard |
| 3.75519 | 0.149922 | standard |
| 3.76848 | 0.314411 | standard |
| 3.79228 | 0.314398 | standard |
| 3.80567 | 0.149891 | standard |
| 7.30262 | 0.0101519 | standard |
| 7.30859 | 0.0336847 | standard |
| 7.31225 | 0.0616219 | standard |
| 7.31452 | 0.0641659 | standard |
| 7.31793 | 0.103252 | standard |
| 7.32162 | 0.0769054 | standard |
| 7.32361 | 0.08191 | standard |
| 7.32734 | 0.0583573 | standard |
| 7.33322 | 0.0214641 | standard |
| 7.37725 | 0.0849596 | standard |
| 7.38311 | 1.00023 | standard |
| 7.3867 | 0.509505 | standard |
| 7.3887 | 0.453814 | standard |
| 7.39852 | 0.0434835 | standard |
| 1.32421 | 0.702425 | standard |
| 1.33174 | 0.702423 | standard |
| 3.29676 | 0.0615135 | standard |
| 3.30429 | 0.17718 | standard |
| 3.31182 | 0.17718 | standard |
| 3.31935 | 0.0615145 | standard |
| 3.75568 | 0.153761 | standard |
| 3.76828 | 0.311135 | standard |
| 3.79258 | 0.311216 | standard |
| 3.80518 | 0.153721 | standard |
| 7.30344 | 0.0103485 | standard |
| 7.30907 | 0.0341482 | standard |
| 7.31256 | 0.0625239 | standard |
| 7.31504 | 0.0655656 | standard |
| 7.31802 | 0.101819 | standard |
| 7.32133 | 0.0762571 | standard |
| 7.32345 | 0.0831718 | standard |
| 7.32693 | 0.058081 | standard |
| 7.33253 | 0.0208588 | standard |
| 7.37762 | 0.0842989 | standard |
| 7.3832 | 1.00043 | standard |
| 7.3866 | 0.510328 | standard |
| 7.38857 | 0.450021 | standard |
| 7.39788 | 0.0445211 | standard |
| 1.32502 | 0.6989 | standard |
| 1.33087 | 0.6989 | standard |
| 3.29933 | 0.0611235 | standard |
| 3.30511 | 0.175363 | standard |
| 3.31093 | 0.176017 | standard |
| 3.31668 | 0.0611616 | standard |
| 3.75757 | 0.169154 | standard |
| 3.76729 | 0.292357 | standard |
| 3.79357 | 0.292357 | standard |
| 3.80329 | 0.169153 | standard |
| 7.30694 | 0.0107208 | standard |
| 7.30904 | 0.0126822 | standard |
| 7.31136 | 0.0359648 | standard |
| 7.31377 | 0.062906 | standard |
| 7.31617 | 0.078275 | standard |
| 7.31819 | 0.100009 | standard |
| 7.32037 | 0.0820682 | standard |
| 7.32265 | 0.0795962 | standard |
| 7.325 | 0.0554714 | standard |
| 7.32952 | 0.0180628 | standard |
| 7.37912 | 0.0836878 | standard |
| 7.38366 | 1.00199 | standard |
| 7.38607 | 0.492406 | standard |
| 7.38797 | 0.424044 | standard |
| 7.39509 | 0.0498187 | standard |