4-(Benzyloxy)benzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01489 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16) | |
| Note 1 | 25,26?23,24 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Benzyloxy)benzoic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 7.417 | 7.971 | 7.971 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 7.461 | 1.5 | 7.843 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 7.461 | 0 | 7.843 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 7.52 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 7.52 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 7.082 | 1.5 | 9.324 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 7.082 | 0 | 9.324 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.84 | 1.5 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.84 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.229 | -14.0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.229 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.22939 | 1.0 | standard |
| 7.07421 | 0.420389 | standard |
| 7.08968 | 0.425791 | standard |
| 7.4021 | 0.0701243 | standard |
| 7.4151 | 0.154248 | standard |
| 7.42776 | 0.210448 | standard |
| 7.44902 | 0.229314 | standard |
| 7.46152 | 0.366661 | standard |
| 7.47439 | 0.170586 | standard |
| 7.51448 | 0.485359 | standard |
| 7.52708 | 0.321879 | standard |
| 7.83259 | 0.425854 | standard |
| 7.84795 | 0.42183 | standard |
| 5.22939 | 0.530601 | standard |
| 6.94827 | 0.163452 | standard |
| 7.18117 | 0.297977 | standard |
| 7.47463 | 1.0 | standard |
| 7.74106 | 0.300324 | standard |
| 7.974 | 0.163749 | standard |
| 5.22939 | 0.704894 | standard |
| 6.99687 | 0.242636 | standard |
| 7.15158 | 0.360536 | standard |
| 7.47369 | 1.0 | standard |
| 7.77062 | 0.361616 | standard |
| 7.92536 | 0.242937 | standard |
| 5.22939 | 0.951088 | standard |
| 7.01967 | 0.345489 | standard |
| 7.13558 | 0.464543 | standard |
| 7.47157 | 1.0 | standard |
| 7.78669 | 0.465234 | standard |
| 7.9026 | 0.345793 | standard |
| 5.22939 | 1.0 | standard |
| 7.02705 | 0.369191 | standard |
| 7.13006 | 0.48088 | standard |
| 7.47016 | 0.916409 | standard |
| 7.49194 | 0.871426 | standard |
| 7.79221 | 0.481417 | standard |
| 7.89522 | 0.369406 | standard |
| 5.22939 | 1.0 | standard |
| 7.03287 | 0.374543 | standard |
| 7.12559 | 0.474958 | standard |
| 7.46894 | 0.812134 | standard |
| 7.49383 | 0.807618 | standard |
| 7.53789 | 0.201516 | standard |
| 7.79668 | 0.475379 | standard |
| 7.88937 | 0.374617 | standard |
| 5.22939 | 1.0 | standard |
| 7.05815 | 0.398216 | standard |
| 7.10446 | 0.449295 | standard |
| 7.37189 | 0.0277031 | standard |
| 7.43124 | 0.346196 | standard |
| 7.46267 | 0.410859 | standard |
| 7.48096 | 0.207087 | standard |
| 7.49083 | 0.259958 | standard |
| 7.50553 | 0.478304 | standard |
| 7.53584 | 0.151259 | standard |
| 7.81772 | 0.449367 | standard |
| 7.86405 | 0.398518 | standard |
| 5.22939 | 1.0 | standard |
| 7.06634 | 0.406883 | standard |
| 7.09717 | 0.440246 | standard |
| 7.3859 | 0.0397821 | standard |
| 7.41593 | 0.0973617 | standard |
| 7.43707 | 0.336374 | standard |
| 7.46179 | 0.353725 | standard |
| 7.48368 | 0.153986 | standard |
| 7.49049 | 0.153846 | standard |
| 7.51065 | 0.446347 | standard |
| 7.53337 | 0.189586 | standard |
| 7.53619 | 0.191059 | standard |
| 7.82511 | 0.441264 | standard |
| 7.85594 | 0.407152 | standard |
| 5.22939 | 1.0 | standard |
| 7.07027 | 0.414667 | standard |
| 7.09342 | 0.431966 | standard |
| 7.39395 | 0.0520292 | standard |
| 7.41293 | 0.113298 | standard |
| 7.43114 | 0.228416 | standard |
| 7.44376 | 0.241478 | standard |
| 7.46169 | 0.350292 | standard |
| 7.47847 | 0.151397 | standard |
| 7.48251 | 0.144678 | standard |
| 7.51265 | 0.484152 | standard |
| 7.53105 | 0.254032 | standard |
| 7.82885 | 0.433287 | standard |
| 7.852 | 0.415011 | standard |
| 5.22939 | 1.0 | standard |
| 7.07264 | 0.420602 | standard |
| 7.09115 | 0.426417 | standard |
| 7.39891 | 0.062701 | standard |
| 7.41429 | 0.136538 | standard |
| 7.42925 | 0.221978 | standard |
| 7.44681 | 0.23093 | standard |
| 7.46158 | 0.356192 | standard |
| 7.47634 | 0.161217 | standard |
| 7.51363 | 0.495265 | standard |
| 7.52858 | 0.296926 | standard |
| 7.83101 | 0.424842 | standard |
| 7.84953 | 0.422202 | standard |
| 5.22939 | 1.0 | standard |
| 7.07421 | 0.42039 | standard |
| 7.08968 | 0.425793 | standard |
| 7.4021 | 0.0701234 | standard |
| 7.4151 | 0.154248 | standard |
| 7.42776 | 0.21045 | standard |
| 7.44902 | 0.229316 | standard |
| 7.46152 | 0.366664 | standard |
| 7.47439 | 0.170588 | standard |
| 7.51448 | 0.485362 | standard |
| 7.52708 | 0.321879 | standard |
| 7.83259 | 0.425856 | standard |
| 7.84795 | 0.421831 | standard |
| 5.22939 | 1.0 | standard |
| 7.0754 | 0.423764 | standard |
| 7.08859 | 0.424189 | standard |
| 7.40437 | 0.0769455 | standard |
| 7.4156 | 0.167793 | standard |
| 7.42654 | 0.197197 | standard |
| 7.45068 | 0.227156 | standard |
| 7.46147 | 0.376395 | standard |
| 7.47255 | 0.177511 | standard |
| 7.51519 | 0.47838 | standard |
| 7.52607 | 0.33641 | standard |
| 7.83368 | 0.424195 | standard |
| 7.84687 | 0.423769 | standard |
| 5.22939 | 1.0 | standard |
| 7.07579 | 0.423435 | standard |
| 7.0882 | 0.423841 | standard |
| 7.40526 | 0.079711 | standard |
| 7.41578 | 0.173165 | standard |
| 7.42605 | 0.193705 | standard |
| 7.45134 | 0.227622 | standard |
| 7.46151 | 0.380733 | standard |
| 7.47186 | 0.183346 | standard |
| 7.5155 | 0.480856 | standard |
| 7.52566 | 0.343136 | standard |
| 7.83407 | 0.423937 | standard |
| 7.84638 | 0.422888 | standard |
| 5.22939 | 1.0 | standard |
| 7.07618 | 0.422989 | standard |
| 7.08781 | 0.423358 | standard |
| 7.40603 | 0.0824187 | standard |
| 7.41586 | 0.178034 | standard |
| 7.42557 | 0.190124 | standard |
| 7.45196 | 0.227642 | standard |
| 7.46148 | 0.38684 | standard |
| 7.47127 | 0.183333 | standard |
| 7.51572 | 0.474248 | standard |
| 7.52528 | 0.349165 | standard |
| 7.83446 | 0.42344 | standard |
| 7.84598 | 0.425721 | standard |
| 5.22939 | 1.0 | standard |
| 7.07688 | 0.423545 | standard |
| 7.08712 | 0.423546 | standard |
| 7.40734 | 0.086941 | standard |
| 7.41612 | 0.190671 | standard |
| 7.42476 | 0.18331 | standard |
| 7.45298 | 0.225348 | standard |
| 7.46147 | 0.392614 | standard |
| 7.47014 | 0.190044 | standard |
| 7.51617 | 0.470224 | standard |
| 7.52469 | 0.359026 | standard |
| 7.83505 | 0.42151 | standard |
| 7.8454 | 0.424266 | standard |
| 5.22939 | 1.0 | standard |
| 7.07717 | 0.424284 | standard |
| 7.08692 | 0.422129 | standard |
| 7.40783 | 0.0887007 | standard |
| 7.41621 | 0.195112 | standard |
| 7.42438 | 0.181076 | standard |
| 7.45339 | 0.222434 | standard |
| 7.46147 | 0.392681 | standard |
| 7.46971 | 0.191877 | standard |
| 7.51634 | 0.471966 | standard |
| 7.52444 | 0.363847 | standard |
| 7.83535 | 0.422138 | standard |
| 7.8451 | 0.425126 | standard |
| 5.22939 | 1.0 | standard |
| 7.07736 | 0.423145 | standard |
| 7.08663 | 0.422257 | standard |
| 7.40833 | 0.0903806 | standard |
| 7.41621 | 0.199036 | standard |
| 7.42409 | 0.178008 | standard |
| 7.45377 | 0.227565 | standard |
| 7.46147 | 0.391689 | standard |
| 7.46929 | 0.194244 | standard |
| 7.51654 | 0.468365 | standard |
| 7.52425 | 0.366115 | standard |
| 7.83565 | 0.425506 | standard |
| 7.84491 | 0.423117 | standard |
| 5.22939 | 1.0 | standard |
| 7.07845 | 0.423245 | standard |
| 7.08554 | 0.426435 | standard |
| 7.41041 | 0.098645 | standard |
| 7.41649 | 0.215765 | standard |
| 7.42257 | 0.166166 | standard |
| 7.45548 | 0.222283 | standard |
| 7.46144 | 0.409102 | standard |
| 7.4675 | 0.203613 | standard |
| 7.5173 | 0.458494 | standard |
| 7.52324 | 0.381617 | standard |
| 7.83663 | 0.42313 | standard |
| 7.84382 | 0.42313 | standard |