Version2.1 2020-12-26T05:24:32Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)[C@@H]1C([C@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C13408079 RHF 6-31G(d) (6D,7F) CCOC(=O)[C@@H]1C([C@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C01[X(C19H21F6N1O7)] 156 C1 537 CCOC(=O)[C@@H]1C(c2ccccc2O)[C@@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1C(c2ccccc2O)[C@@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1C([C@@H](C(=O)OCC)[C@@](O)(N[C@]1(O)C(F)(F)F)C(F)(F)F)c2ccccc2O InChIKey=KNYADTGOIGPKBV-NKPGLDSYSA-N InChI=1S/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11?,12-,13-,16-,17+/m0/s1 InChI=1/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11?,12-,13-,16-,17+/m0/s1 CCOC(=O)[C@@H]1C([C@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C01[X(C19H21F6N1O7)] 156 C01 537 CCOC(=O)[C@@H]1C(c2ccccc2O)[C@@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1[C@H]([C]2[CH][CH][CH][CH][C]2O)[C@@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1[C@H]([C]2[CH][CH][CH][CH][C]2O)[C@@H](C(=O)OCC)[C@@](O)(N[C@]1(O)C(F)(F)F)C(F)(F)F InChIKey=KNYADTGOIGPKBV-NTLKJNNPSA-N InChI=1S/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m0/s1 InChI=1/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m0/s1 4183.9593979166 -1906.8989871 1-A 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0.3268 0.2148 0.3435 0.4201 0.5172 0.4505 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 8 6 8 6 1 6 6 1 6 7 6 6 9 9 9 8 6 9 9 9 8 6 8 8 6 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 18.99840 18.99840 18.99840 15.99491 12.00000 18.99840 18.99840 18.99840 15.99491 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 11918.6398 13502.0133 19615.2665 0.99895 -0.04500 0.00839 0.04514 0.99883 -0.01739 -0.00760 0.01775 0.99981 1 0.00727 0.00641 0.00442 0.15142 0.13366 0.09201 32.80 39.99 41.58 60.36 61.01 88.90 93.73 99.82 112.38 123.47 125.54 151.29 171.59 191.44 206.02 221.97 244.52 259.75 275.52 280.03 292.24 298.84 340.41 345.71 368.13 401.06 407.85 421.01 425.11 438.74 458.55 481.65 486.65 500.73 516.73 530.27 551.49 596.56 604.18 644.35 685.58 688.73 716.77 722.25 794.51 799.38 819.96 830.93 872.08 891.15 911.48 925.32 938.17 956.45 985.54 1032.98 1094.94 1120.64 1153.86 1187.23 1200.50 1222.82 1234.33 1252.78 1268.98 1271.01 1295.88 1321.10 1330.09 1363.13 1367.93 1388.86 1408.22 1418.76 1479.91 1517.95 1535.26 1556.64 1591.09 1607.97 1621.66 1650.04 1658.86 1675.49 1712.58 1724.83 1747.87 1788.08 1790.14 1796.36 1800.57 1860.79 1868.43 1868.79 1875.26 1880.06 1906.07 1926.97 1962.03 1968.58 1994.70 1997.23 2006.70 2016.87 2030.72 2040.28 2052.66 2053.29 2061.85 2092.16 2107.06 2120.16 2133.06 2177.97 2207.03 2219.72 2243.52 2255.14 2255.48 2284.73 2294.13 2308.48 2340.08 2344.95 2345.42 2363.81 2364.00 2401.42 2403.81 2421.63 2454.42 2581.11 2611.88 2834.15 2899.32 4626.40 4628.71 4693.50 4697.45 4723.10 4727.37 4727.64 4731.61 4768.00 4774.37 4780.02 4785.85 4806.33 4812.86 4847.71 4872.93 4905.37 5440.14 5822.54 5872.50 5925.90 0.438803 0.468947 0.469891 0.376182 -1906.460185 -1906.430041 -1906.429096 -1906.522806 3.143049D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE CCOC(=O)[C@@H]1C([C@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C13408079 RHF 6-31G(d) (6D,10F) C1 489.122222 |X|Y|Z| 76.013816 69.456393 41.404577 60.239918 12 6 7 11 1 |36.858105| |12.588988|36.858105| |8.039706|13.337384|73.516695| |5.286585|8.117173|25.820607|36.858105| |4.614303|7.176834|15.320440|15.945347|73.516695| |4.055416|5.155736|14.385603|12.530198|14.096047|36.858105| |4.260268|5.020880|14.312720|8.971054|10.478180|17.659474|0.500000| |3.308638|4.057547|9.734086|7.517968|11.242127|12.269700|0.246335|36.858105| |2.858851|3.543196|7.734359|6.024533|11.084030|7.384317|0.151838|12.306710|36.858105| 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|3.169798|3.421390|6.707784|3.773129|6.211087|3.752558|0.106259|4.405240|3.682796|0.102628|2.864157|3.661854|2.903567|2.510905|4.877679|5.713961|5.543208|4.859970|2.487252|5.562841|4.830831|5.577366|4.731510|3.720467|6.365579|6.384421|3.291287|2.971736|6.805096|7.966067|13.801219|36.858105| |3.166824|3.372882|7.004690|3.929986|6.159615|4.218581|0.125688|5.010348|3.857531|0.102126|3.030616|3.897732|3.208262|2.730929|5.276749|6.331972|5.841954|5.537317|2.543096|5.624995|4.982069|5.562824|5.140920|3.845400|6.859873|6.189832|3.160689|2.750477|7.863895|6.912339|7.954069|13.750830|36.858105| |3.313169|3.678347|8.232437|4.885412|7.324541|5.802880|0.174760|7.575248|5.021662|0.126120|3.791836|4.838622|4.120648|3.316309|6.268492|7.613793|6.896825|7.128701|3.013012|6.542368|5.819754|6.457666|6.418938|4.771496|8.504900|7.128683|3.457667|2.898905|13.625165|7.994759|6.882880|7.942764|13.768025|36.858105| |3.074479|3.319321|7.546618|4.426242|6.507373|5.786553|0.191747|6.920386|4.564153|0.109941|3.745213|4.887614|4.371102|3.510960|6.706414|8.300357|6.964104|8.225708|2.916529|6.259845|5.792848|6.093203|6.709886|4.288278|8.092674|6.208777|3.065382|2.559732|8.106738|5.283717|4.623778|5.226214|7.977412|14.083053|73.516695| |17.556511|8.903928|10.211716|4.280719|7.104141|3.359628|0.095811|2.849442|2.547101|0.075776|2.349950|3.541086|2.874527|3.055650|5.800953|7.359841|7.781880|4.425980|2.136294|4.375006|4.411713|5.170731|3.704294|2.196066|3.595979|3.781881|1.871517|1.806844|3.004032|3.100070|3.020364|2.866522|2.794815|2.858181|4.700977|0.500000| |17.578251|8.856867|12.892304|4.919200|7.469476|3.989831|0.119514|3.162048|2.722556|0.078745|2.563767|3.994536|3.426893|3.822683|7.035022|9.899619|9.567326|5.274982|2.262253|4.557467|4.717146|5.362032|4.080262|2.298273|3.803689|3.841649|1.886203|1.781411|3.207074|3.104803|2.915485|2.830965|2.912277|3.099845|5.317602|0.300636|0.500000| |17.576364|8.855910|12.885152|4.910197|7.459150|3.981601|0.120066|3.360467|2.831557|0.082354|2.536693|3.774875|3.194358|3.269054|6.059220|8.152206|7.862688|4.989370|2.228978|4.589232|4.551401|5.261461|4.042125|2.441254|4.039673|4.116159|2.030167|1.919050|3.700769|3.701370|3.642670|3.596172|3.608212|3.664309|5.968312|0.300626|0.300798|0.500000| |8.806269|17.626955|16.533648|7.287637|12.930097|4.738298|0.123620|3.711985|3.405762|0.105204|3.195266|5.092961|4.066978|4.418013|7.901900|9.816494|12.781581|5.721062|2.881287|5.648228|5.849560|7.238199|4.764101|2.740057|4.333497|4.676326|2.218105|2.121440|3.623892|3.701029|3.273562|2.925154|2.886782|3.167679|5.199399|0.211417|0.211185|0.172972|0.500000| |8.807264|17.624145|16.531303|7.262221|12.879542|4.726525|0.124285|4.044933|3.626545|0.114289|3.144071|4.661983|3.695765|3.621798|6.592328|8.113148|9.388059|5.364482|2.814011|5.709270|5.543731|6.997612|4.704801|2.991875|4.691863|5.197351|2.462353|2.365048|4.385379|4.858503|4.420000|3.791017|3.557327|3.775917|5.801655|0.211362|0.172991|0.211276|0.302024|0.500000| |2.928232|3.419076|7.956222|5.552028|8.420002|8.960125|0.222350|17.656875|8.951286|0.174848|6.829024|8.008213|7.023025|4.585438|8.645784|9.606233|8.765407|13.034447|4.484038|9.270780|8.441166|8.751000|12.246242|7.150931|12.923409|8.727734|3.895346|3.087619|9.072642|5.684890|4.240917|4.037167|4.840742|7.400434|14.516008|0.070643|0.079394|0.083386|0.087778|0.093270|0.500000| |3.133078|4.012875|8.549718|6.817479|13.717506|6.974100|0.142777|5.776645|6.816852|0.197422|9.406889|25.873211|9.428065|7.434300|13.916571|11.371646|18.002389|10.568468|7.606915|11.447042|14.478111|18.325077|10.659628|4.510574|6.743960|7.070231|3.085187|2.767946|4.184555|3.837853|3.018716|2.660675|2.762456|3.346294|5.815107|0.077768|0.086255|0.080603|0.119191|0.105531|0.136224|0.500000| |2.611711|2.992293|6.744169|4.582731|7.193346|6.944888|0.175884|6.862225|6.033469|0.130817|7.480951|10.590269|9.849400|6.095917|12.673600|11.773333|10.174380|35.677721|4.829117|9.209314|10.224377|8.897996|17.037537|4.797587|8.678794|6.505489|3.040939|2.527586|4.553884|3.563636|2.890656|2.771634|3.161691|4.101983|8.414895|0.063788|0.073858|0.071771|0.081076|0.078369|0.238859|0.155237|0.500000| |2.185431|2.528763|5.308326|3.641871|6.406956|4.558397|0.109111|4.916074|5.887682|0.132376|9.945099|10.639638|6.019066|4.481173|10.391845|8.192982|8.588930|11.758267|7.616017|13.975077|18.447866|11.596353|35.559023|5.083774|8.864236|7.178329|3.364582|2.802866|3.575320|3.092979|2.540853|2.360991|2.549575|3.104608|5.823209|0.055062|0.060890|0.059209|0.070702|0.068129|0.147651|0.160186|0.236600|0.500000| |2.007438|2.283435|4.472065|2.876917|5.277974|3.077137|0.078156|4.063650|4.728571|0.125096|3.697858|4.020162|2.774905|2.282695|4.718474|4.780495|4.973885|4.778126|3.539386|9.421056|6.583863|7.379246|6.395382|7.265862|12.925338|16.536057|17.620954|8.806497|4.359497|4.641938|4.202816|3.699482|3.546954|3.797861|5.893374|0.051978|0.052426|0.057289|0.060122|0.067775|0.110243|0.078860|0.082357|0.086108|0.500000| |1.856292|2.120253|4.148936|2.708892|5.052483|2.928274|0.073189|3.741930|4.734242|0.123134|4.085381|4.259792|2.802771|2.305014|4.879953|4.721332|5.006952|4.861853|4.217262|12.560480|7.862849|8.376605|7.274808|7.293080|12.883660|16.538725|17.621815|8.811046|3.608822|3.668618|3.214722|2.862871|2.828296|3.121691|5.117195|0.048222|0.049118|0.052076|0.057105|0.061894|0.103216|0.082768|0.085220|0.099090|0.302239|0.500000| |1.733120|1.958494|3.676876|2.324436|4.418058|2.363841|0.060102|2.844838|3.358423|0.095805|2.901670|3.293585|2.212879|1.905574|4.020022|3.970092|4.268838|3.752200|3.065401|8.344717|5.907053|6.744098|4.910102|4.277635|7.103075|10.213692|8.897652|17.555412|2.951423|3.265112|3.101934|2.717731|2.525171|2.611714|4.157874|0.045929|0.045252|0.048730|0.052758|0.058489|0.075656|0.066778|0.063146|0.069643|0.211307|0.211535|0.500000| |1.869493|2.161772|4.053882|2.630754|5.174022|2.634959|0.065218|3.147244|3.986393|0.118853|3.489673|3.879806|2.503657|2.142674|4.517292|4.365409|4.865896|4.137131|3.937702|11.236176|7.312892|8.928393|5.639215|4.911162|7.457789|12.896601|8.855290|17.576283|3.125431|3.475187|3.126820|2.655016|2.484234|2.649523|4.225094|0.049491|0.048793|0.051770|0.059110|0.064622|0.081439|0.080044|0.069506|0.080021|0.172972|0.211196|0.300612|0.500000| |2.023939|2.335030|4.352451|2.782552|5.413739|2.740495|0.068635|3.329924|3.979311|0.120489|3.235394|3.692925|2.482120|2.123467|4.385581|4.410043|4.832616|4.082804|3.364791|8.808417|6.243519|7.737730|5.194064|4.898420|7.461676|12.878355|8.851886|17.571720|3.575696|4.268553|4.015110|3.283026|2.930972|3.027094|4.631328|0.053573|0.052023|0.056882|0.062455|0.071395|0.084723|0.076425|0.067884|0.072637|0.211154|0.172977|0.300710|0.300835|0.500000| |3.403343|4.328866|8.629678|5.988827|11.682102|5.336462|0.125813|6.828369|7.012604|0.245952|4.591773|5.573255|4.018159|3.265641|6.188500|6.802719|7.541950|6.051238|4.004572|8.765845|7.098355|9.527032|6.621939|6.184119|8.516101|11.489568|4.747365|4.280528|8.927447|17.755660|8.981160|5.679159|4.975617|5.666351|7.563061|0.085353|0.083900|0.096562|0.108044|0.140061|0.142309|0.118354|0.096753|0.089015|0.130998|0.108004|0.097855|0.110364|0.135272|0.500000| |3.136813|3.578507|6.540304|3.828384|6.911736|3.493353|0.092340|4.046259|3.808330|0.115674|2.926215|3.702448|2.779032|2.425786|4.736480|5.330260|5.574631|4.464827|2.665976|6.026763|5.076289|6.238916|4.625171|3.834743|6.095120|7.273772|3.691032|3.585659|5.615419|8.911734|17.728766|8.910492|5.647441|4.958089|6.519919|0.081598|0.075844|0.094162|0.086992|0.118411|0.097411|0.077446|0.070746|0.064453|0.110722|0.085461|0.088484|0.088835|0.118506|0.217261|0.500000| 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