N-3-indolylacetyl-L-alanine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01990 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 | |
| Note 1 | 23,25?22,24 | |
| Note 2 | ethanol 5.3128,3.5595,1.1114 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-(3-indolylacetyl)-L-alanine | Solute | Saturated1 |
| ethanol | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 19 | 20 | 21 | 29 | 26 | 27 | 28 | 24 | 25 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | 1.337 | -12.5 | -12.5 | 7.097 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 1.337 | -12.5 | 7.097 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 1.337 | 7.097 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 4.414 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 3.68 | -15.577 | 0 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 3.703 | 0 | 0 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 7.185 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.34 | 7.491 | 1.301 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.059 | 7.832 | 1.343 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.978 | 7.491 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.541 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.32941 | 1.00003 | standard |
| 1.34357 | 1.0 | standard |
| 3.65684 | 0.0684881 | standard |
| 3.68812 | 0.67007 | standard |
| 3.6949 | 0.670078 | standard |
| 3.72628 | 0.0690087 | standard |
| 4.39255 | 0.0934542 | standard |
| 4.4067 | 0.254207 | standard |
| 4.42084 | 0.254382 | standard |
| 4.43502 | 0.0934053 | standard |
| 6.96225 | 0.115129 | standard |
| 6.9773 | 0.254807 | standard |
| 6.99221 | 0.167618 | standard |
| 7.04475 | 0.156552 | standard |
| 7.05961 | 0.254473 | standard |
| 7.07462 | 0.123715 | standard |
| 7.18505 | 0.570854 | standard |
| 7.33328 | 0.273173 | standard |
| 7.34794 | 0.248635 | standard |
| 7.53338 | 0.262869 | standard |
| 7.54797 | 0.250848 | standard |
| 1.2458 | 0.733752 | standard |
| 1.42218 | 0.816889 | standard |
| 3.69151 | 1.0 | standard |
| 4.15645 | 0.0920201 | standard |
| 4.33257 | 0.204504 | standard |
| 4.50915 | 0.184626 | standard |
| 4.6858 | 0.0648411 | standard |
| 7.12341 | 0.556614 | standard |
| 7.18349 | 0.711242 | standard |
| 7.44606 | 0.291681 | standard |
| 7.65286 | 0.124935 | standard |
| 1.27651 | 0.755431 | standard |
| 1.39425 | 0.807884 | standard |
| 3.69151 | 1.0 | standard |
| 4.24046 | 0.0833721 | standard |
| 4.35809 | 0.202979 | standard |
| 4.4759 | 0.192147 | standard |
| 4.59356 | 0.0673454 | standard |
| 6.96015 | 0.245984 | standard |
| 7.00921 | 0.310896 | standard |
| 7.06978 | 0.385653 | standard |
| 7.18472 | 0.569481 | standard |
| 7.28047 | 0.272652 | standard |
| 7.47519 | 0.222943 | standard |
| 7.51658 | 0.18315 | standard |
| 7.61458 | 0.134084 | standard |
| 1.29174 | 0.766441 | standard |
| 1.38005 | 0.801973 | standard |
| 3.69156 | 1.00001 | standard |
| 4.28321 | 0.0790364 | standard |
| 4.37144 | 0.20192 | standard |
| 4.45979 | 0.195747 | standard |
| 4.54803 | 0.0699033 | standard |
| 6.87802 | 0.0528391 | standard |
| 6.97018 | 0.257278 | standard |
| 7.01339 | 0.306313 | standard |
| 7.05502 | 0.345581 | standard |
| 7.18463 | 0.510581 | standard |
| 7.29553 | 0.231416 | standard |
| 7.37102 | 0.149096 | standard |
| 7.39691 | 0.140892 | standard |
| 7.4924 | 0.195525 | standard |
| 7.51499 | 0.177355 | standard |
| 7.5626 | 0.1504 | standard |
| 7.59429 | 0.142808 | standard |
| 1.29677 | 0.773292 | standard |
| 1.37526 | 0.797961 | standard |
| 3.69151 | 1.0 | standard |
| 4.29744 | 0.076899 | standard |
| 4.37592 | 0.200093 | standard |
| 4.45452 | 0.198538 | standard |
| 4.53296 | 0.0716935 | standard |
| 6.88838 | 0.053984 | standard |
| 6.97564 | 0.247437 | standard |
| 7.01458 | 0.30488 | standard |
| 7.05124 | 0.315764 | standard |
| 7.18476 | 0.488002 | standard |
| 7.30047 | 0.22334 | standard |
| 7.37028 | 0.148204 | standard |
| 7.49802 | 0.191856 | standard |
| 7.56588 | 0.151732 | standard |
| 7.58735 | 0.146922 | standard |
| 1.30074 | 0.776634 | standard |
| 1.37141 | 0.799071 | standard |
| 3.69151 | 1.0 | standard |
| 4.30899 | 0.0766276 | standard |
| 4.37959 | 0.198876 | standard |
| 4.4503 | 0.199743 | standard |
| 4.52092 | 0.07206 | standard |
| 6.89706 | 0.0552593 | standard |
| 6.98092 | 0.227998 | standard |
| 7.01547 | 0.304297 | standard |
| 7.0453 | 0.28055 | standard |
| 7.18492 | 0.475012 | standard |
| 7.3046 | 0.219828 | standard |
| 7.36909 | 0.149706 | standard |
| 7.50246 | 0.191637 | standard |
| 7.56588 | 0.154776 | standard |
| 7.5817 | 0.151165 | standard |
| 1.31874 | 0.833594 | standard |
| 1.35412 | 0.834709 | standard |
| 3.69151 | 1.0 | standard |
| 4.36105 | 0.0781285 | standard |
| 4.39631 | 0.21038 | standard |
| 4.43169 | 0.212127 | standard |
| 4.46701 | 0.0781166 | standard |
| 6.93746 | 0.0737461 | standard |
| 6.97425 | 0.198524 | standard |
| 7.01572 | 0.228138 | standard |
| 7.06132 | 0.209098 | standard |
| 7.09794 | 0.0923433 | standard |
| 7.18505 | 0.477179 | standard |
| 7.32361 | 0.228797 | standard |
| 7.35864 | 0.185599 | standard |
| 7.52381 | 0.212202 | standard |
| 7.55799 | 0.192835 | standard |
| 1.32467 | 0.983097 | standard |
| 1.34826 | 0.983239 | standard |
| 3.63746 | 0.034876 | standard |
| 3.6915 | 1.0 | standard |
| 3.74557 | 0.035565 | standard |
| 4.37853 | 0.0919262 | standard |
| 4.40208 | 0.24953 | standard |
| 4.42565 | 0.250029 | standard |
| 4.44913 | 0.0919988 | standard |
| 6.95122 | 0.0992557 | standard |
| 6.97604 | 0.24181 | standard |
| 7.00052 | 0.188277 | standard |
| 7.03603 | 0.17093 | standard |
| 7.06025 | 0.249232 | standard |
| 7.08506 | 0.113775 | standard |
| 7.18505 | 0.562448 | standard |
| 7.32888 | 0.269725 | standard |
| 7.35291 | 0.232687 | standard |
| 7.52897 | 0.259316 | standard |
| 7.55272 | 0.240233 | standard |
| 1.32766 | 0.999838 | standard |
| 1.3453 | 1.00011 | standard |
| 3.64963 | 0.051717 | standard |
| 3.68917 | 0.780901 | standard |
| 3.69385 | 0.781157 | standard |
| 3.73338 | 0.052109 | standard |
| 4.38732 | 0.0934569 | standard |
| 4.40495 | 0.252907 | standard |
| 4.42265 | 0.25422 | standard |
| 4.44025 | 0.09354 | standard |
| 6.95816 | 0.109199 | standard |
| 6.97683 | 0.251759 | standard |
| 6.9954 | 0.175075 | standard |
| 7.04139 | 0.162087 | standard |
| 7.05979 | 0.254457 | standard |
| 7.07861 | 0.12096 | standard |
| 7.18505 | 0.57121 | standard |
| 7.33159 | 0.274498 | standard |
| 7.34981 | 0.24419 | standard |
| 7.53168 | 0.265269 | standard |
| 7.54979 | 0.251248 | standard |
| 1.32941 | 1.00007 | standard |
| 1.34354 | 1.00008 | standard |
| 3.65684 | 0.068528 | standard |
| 3.68812 | 0.669817 | standard |
| 3.6949 | 0.669737 | standard |
| 3.72618 | 0.0685761 | standard |
| 4.39255 | 0.0934322 | standard |
| 4.4067 | 0.254336 | standard |
| 4.42084 | 0.254317 | standard |
| 4.43502 | 0.0933763 | standard |
| 6.96225 | 0.115085 | standard |
| 6.9773 | 0.254706 | standard |
| 6.99221 | 0.167537 | standard |
| 7.04475 | 0.156522 | standard |
| 7.05956 | 0.255774 | standard |
| 7.07462 | 0.123596 | standard |
| 7.18505 | 0.570689 | standard |
| 7.33328 | 0.273061 | standard |
| 7.34794 | 0.248538 | standard |
| 7.53338 | 0.262758 | standard |
| 7.54797 | 0.250746 | standard |
| 1.3306 | 1.00008 | standard |
| 1.34238 | 0.999833 | standard |
| 3.66138 | 0.0858049 | standard |
| 3.6874 | 0.609996 | standard |
| 3.69562 | 0.610077 | standard |
| 3.72164 | 0.0857989 | standard |
| 4.39611 | 0.0934582 | standard |
| 4.40788 | 0.254362 | standard |
| 4.41965 | 0.254344 | standard |
| 4.43146 | 0.0933935 | standard |
| 6.96497 | 0.118064 | standard |
| 6.97751 | 0.256969 | standard |
| 6.98999 | 0.164349 | standard |
| 7.04704 | 0.154601 | standard |
| 7.05946 | 0.257823 | standard |
| 7.07199 | 0.124635 | standard |
| 7.18505 | 0.570494 | standard |
| 7.3344 | 0.272585 | standard |
| 7.34667 | 0.24913 | standard |
| 7.53453 | 0.265156 | standard |
| 7.54673 | 0.254969 | standard |
| 1.33146 | 0.999691 | standard |
| 1.34157 | 1.00008 | standard |
| 3.66465 | 0.101913 | standard |
| 3.68687 | 0.573971 | standard |
| 3.69615 | 0.573912 | standard |
| 3.71837 | 0.101925 | standard |
| 4.39858 | 0.0934219 | standard |
| 4.40867 | 0.254148 | standard |
| 4.41883 | 0.254317 | standard |
| 4.42889 | 0.0934964 | standard |
| 6.96688 | 0.123911 | standard |
| 6.97761 | 0.256743 | standard |
| 6.98837 | 0.157711 | standard |
| 7.04867 | 0.153156 | standard |
| 7.05938 | 0.256656 | standard |
| 7.07018 | 0.126854 | standard |
| 7.18505 | 0.570432 | standard |
| 7.33524 | 0.270584 | standard |
| 7.3458 | 0.252906 | standard |
| 7.53536 | 0.258574 | standard |
| 7.5459 | 0.258565 | standard |
| 1.33179 | 1.00008 | standard |
| 1.3412 | 0.999639 | standard |
| 3.66593 | 0.109575 | standard |
| 3.68667 | 0.560256 | standard |
| 3.69635 | 0.560372 | standard |
| 3.71719 | 0.109488 | standard |
| 4.39956 | 0.0933023 | standard |
| 4.40904 | 0.254329 | standard |
| 4.41847 | 0.25422 | standard |
| 4.42791 | 0.0933816 | standard |
| 6.96761 | 0.124221 | standard |
| 6.97769 | 0.261242 | standard |
| 6.98773 | 0.155727 | standard |
| 7.04939 | 0.149538 | standard |
| 7.05935 | 0.257628 | standard |
| 7.06942 | 0.128666 | standard |
| 7.18505 | 0.570234 | standard |
| 7.33558 | 0.268994 | standard |
| 7.34542 | 0.256093 | standard |
| 7.53575 | 0.261166 | standard |
| 7.54552 | 0.261159 | standard |
| 1.33208 | 0.99891 | standard |
| 1.3409 | 1.00002 | standard |
| 3.66692 | 0.116926 | standard |
| 3.68646 | 0.548771 | standard |
| 3.69656 | 0.54877 | standard |
| 3.7161 | 0.116926 | standard |
| 4.40045 | 0.0932749 | standard |
| 4.40933 | 0.252833 | standard |
| 4.41817 | 0.254259 | standard |
| 4.42702 | 0.0934123 | standard |
| 6.96828 | 0.12661 | standard |
| 6.9777 | 0.259127 | standard |
| 6.98709 | 0.154369 | standard |
| 7.04995 | 0.150313 | standard |
| 7.05934 | 0.258114 | standard |
| 7.06879 | 0.128887 | standard |
| 7.18505 | 0.569946 | standard |
| 7.33587 | 0.271836 | standard |
| 7.34511 | 0.252424 | standard |
| 7.53599 | 0.26037 | standard |
| 7.54521 | 0.256348 | standard |
| 1.33258 | 1.00008 | standard |
| 1.34041 | 0.999457 | standard |
| 3.6687 | 0.130653 | standard |
| 3.68606 | 0.528224 | standard |
| 3.69696 | 0.528386 | standard |
| 3.71431 | 0.130614 | standard |
| 4.40193 | 0.0932982 | standard |
| 4.40983 | 0.254315 | standard |
| 4.41764 | 0.254406 | standard |
| 4.42554 | 0.0933005 | standard |
| 6.96941 | 0.126453 | standard |
| 6.97783 | 0.258271 | standard |
| 6.98611 | 0.152986 | standard |
| 7.05092 | 0.149071 | standard |
| 7.0593 | 0.258796 | standard |
| 7.06772 | 0.130016 | standard |
| 7.18505 | 0.569926 | standard |
| 7.33639 | 0.269978 | standard |
| 7.34453 | 0.254064 | standard |
| 7.53654 | 0.256521 | standard |
| 7.54469 | 0.261029 | standard |
| 1.33277 | 1.00006 | standard |
| 1.34018 | 1.00008 | standard |
| 3.6695 | 0.137104 | standard |
| 3.68586 | 0.519373 | standard |
| 3.69716 | 0.51968 | standard |
| 3.71352 | 0.137025 | standard |
| 4.40253 | 0.0932183 | standard |
| 4.41003 | 0.25412 | standard |
| 4.41744 | 0.2544 | standard |
| 4.42484 | 0.093527 | standard |
| 6.96985 | 0.127428 | standard |
| 6.97782 | 0.259441 | standard |
| 6.98578 | 0.152323 | standard |
| 7.05136 | 0.149059 | standard |
| 7.0593 | 0.257343 | standard |
| 7.06721 | 0.128814 | standard |
| 7.18505 | 0.569762 | standard |
| 7.33656 | 0.267962 | standard |
| 7.34439 | 0.254917 | standard |
| 7.53672 | 0.261792 | standard |
| 7.54448 | 0.257051 | standard |
| 1.33297 | 1.00007 | standard |
| 1.34006 | 0.999334 | standard |
| 3.67009 | 0.143301 | standard |
| 3.68566 | 0.512037 | standard |
| 3.69736 | 0.512006 | standard |
| 3.71293 | 0.143302 | standard |
| 4.40312 | 0.0933585 | standard |
| 4.41022 | 0.254504 | standard |
| 4.41725 | 0.254581 | standard |
| 4.42435 | 0.0933605 | standard |
| 6.97028 | 0.128869 | standard |
| 6.97782 | 0.260531 | standard |
| 6.98534 | 0.152708 | standard |
| 7.05177 | 0.146779 | standard |
| 7.05927 | 0.259443 | standard |
| 7.06678 | 0.129997 | standard |
| 7.18505 | 0.570124 | standard |
| 7.3368 | 0.269663 | standard |
| 7.34414 | 0.257201 | standard |
| 7.53692 | 0.258467 | standard |
| 7.5443 | 0.263408 | standard |
| 1.33327 | 1.00006 | standard |
| 1.33969 | 1.00008 | standard |
| 3.67118 | 0.154515 | standard |
| 3.68536 | 0.49817 | standard |
| 3.69766 | 0.497962 | standard |
| 3.71184 | 0.154572 | standard |
| 4.40411 | 0.0934593 | standard |
| 4.41052 | 0.25425 | standard |
| 4.41695 | 0.254383 | standard |
| 4.42336 | 0.0934644 | standard |
| 6.97102 | 0.129361 | standard |
| 6.97787 | 0.259334 | standard |
| 6.9847 | 0.150944 | standard |
| 7.05243 | 0.14802 | standard |
| 7.05926 | 0.255289 | standard |
| 7.06612 | 0.13236 | standard |
| 7.18505 | 0.569849 | standard |
| 7.33711 | 0.262327 | standard |
| 7.3438 | 0.256656 | standard |
| 7.53727 | 0.256914 | standard |
| 7.54396 | 0.262393 | standard |
| 1.33376 | 0.999285 | standard |
| 1.3392 | 1.00008 | standard |
| 3.67287 | 0.173646 | standard |
| 3.68486 | 0.475702 | standard |
| 3.69825 | 0.474535 | standard |
| 3.71015 | 0.174139 | standard |
| 4.40559 | 0.0934677 | standard |
| 4.41101 | 0.254398 | standard |
| 4.41645 | 0.254397 | standard |
| 4.42188 | 0.0934674 | standard |
| 6.97208 | 0.131084 | standard |
| 6.97791 | 0.260487 | standard |
| 6.98373 | 0.149388 | standard |
| 7.05341 | 0.146892 | standard |
| 7.05922 | 0.260826 | standard |
| 7.06505 | 0.133582 | standard |
| 7.18505 | 0.569455 | standard |
| 7.33764 | 0.267832 | standard |
| 7.34331 | 0.258243 | standard |
| 7.53776 | 0.256778 | standard |
| 7.54341 | 0.256777 | standard |