Version2.0 2020-08-08T07:47:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[C@@H](c1ccc(cc1)F)NCC(=O)NC(=O)Nc2ccc3c(c2)OCO3 C15057131 RHF 6-31G(d) (6D,7F) CC(C)[C@@H](c1ccc(cc1)F)NCC(=O)NC(=O)Nc2ccc3c(c2)OCO3 C01[X(C20H22F1N3O4)] 144 C1 464 O=C(NC(=O)Nc1ccc2c(c1)OCO2)CN[C@H](c1ccc(cc1)F)C(C)C O=C(NC(=O)Nc1ccc2c(c1)OCO2)CN[C@H](c1ccc(cc1)F)C(C)C CC(C)[C@H](NCC(=O)NC(=O)Nc1ccc2OCOc2c1)c3ccc(F)cc3 InChIKey=GFSZFVUVOFRGCQ-IBGZPJMESA-N InChI=1S/C20H22FN3O4/c1-12(2)19(13-3-5-14(21)6-4-13)22-10-18(25)24-20(26)23-15-7-8-16-17(9-15)28-11-27-16/h3-9,12,19,22H,10-11H2,1-2H3,(H2,23,24,25,26)/t19-/m0/s1 InChI=1/C20H22FN3O4/c1-12(2)19(13-3-5-14(21)6-4-13)22-10-18(25)24-20(26)23-15-7-8-16-17(9-15)28-11-27-16/h3-9,12,19,22H,10-11H2,1-2H3,(H2,23,24,25,26)/t19-/m0/s1/f/h23-24H CC(C)[C@@H](c1ccc(cc1)F)NCC(=O)NC(=O)Nc2ccc3c(c2)OCO3 C01[X(C20H22F1N3O4)] 144 C01 464 O=C(NC(=O)Nc1ccc2c(c1)OCO2)CN[C@H](c1ccc(cc1)F)C(C)C 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|1.888546|1.966095|1.734447|2.083693|0.058237|1.860511|1.703524|1.551843|1.526963|1.633416|1.811526|3.147061|3.275608|2.825838|3.464796|5.908700|5.935579|6.276943|11.530435|10.568500|13.779535|36.858105| |1.664368|1.719530|1.539634|1.807330|0.050485|1.639054|1.516372|1.396846|1.378801|1.466340|1.605130|2.869316|2.787341|2.340781|2.768249|4.796290|4.506657|4.314943|7.986907|6.951056|7.878246|13.605471|36.858105| |1.605064|1.635776|1.467734|1.695721|0.046961|1.543459|1.424911|1.317956|1.307934|1.395251|1.522715|2.731084|2.602276|2.166160|2.511323|4.317526|4.068898|3.724949|6.565913|6.238503|6.946827|8.048306|13.971078|36.858105| |1.718639|1.731864|1.540909|1.776360|0.048725|1.606414|1.468775|1.353917|1.348522|1.449783|1.591917|2.806142|2.745073|2.299553|2.657299|4.488249|4.395582|3.966149|6.601406|7.129747|8.062850|6.966127|7.967864|13.811553|36.858105| |1.959798|1.974150|1.728279|2.025170|0.055257|1.804574|1.629685|1.487879|1.480867|1.604706|1.784901|3.054690|3.186647|2.731334|3.221235|5.312022|5.606547|5.219541|8.090855|10.807440|13.566792|7.862708|6.765935|7.929547|13.961874|36.858105| |1.589896|1.586408|1.423940|1.610924|0.044030|1.469893|1.349457|1.252366|1.251950|1.343819|1.464500|2.620640|2.458792|2.025292|2.282977|3.873294|3.667067|3.144697|5.260872|5.354897|5.195061|4.677092|5.410548|8.544640|14.064721|7.779374|73.516695| |1.439688|1.443589|1.307979|1.474508|0.040514|1.358294|1.258195|1.174952|1.173995|1.252010|1.353003|2.471628|2.231226|1.816852|2.040876|3.516526|3.204358|2.742007|4.749491|4.442432|4.220420|4.219058|5.366106|8.614833|8.617261|5.371315|23.996394|36.858105| |1.446815|1.467766|1.330928|1.513323|0.041903|1.391388|1.293691|1.205608|1.198806|1.273206|1.377165|2.520376|2.292359|1.877413|2.131326|3.691423|3.356571|2.943900|5.224245|4.719739|4.663280|5.173882|7.723454|13.994036|8.538902|5.396325|14.923492|13.554227|73.516695| |17.537650|8.825403|6.888429|5.425210|0.123905|4.559664|3.694171|3.115994|3.057689|3.473837|4.330455|5.804998|6.547353|4.350807|3.342487|5.294933|4.128085|2.486631|3.999153|3.194362|2.005291|1.813372|1.609021|1.563996|1.682502|1.912214|2.787913|1.416934|2.517938|0.500000| |17.581345|8.754866|5.483794|6.815154|0.140112|5.526145|4.031438|3.356219|3.400710|4.134245|5.629571|6.306732|9.701862|5.846593|4.380739|6.908177|5.122041|2.977216|4.754710|3.716943|2.280677|2.041544|1.785732|1.725325|1.862801|2.148331|3.050987|1.542632|2.747845|0.301118|0.500000| |17.563470|8.759480|6.882645|6.521231|0.136749|6.462661|4.838544|4.082909|4.156732|5.017664|6.647916|7.534271|7.384654|4.264988|3.348649|5.569646|3.935955|2.399024|3.956462|3.006175|1.901713|1.743133|1.550257|1.496839|1.593890|1.798455|2.636084|1.352460|2.414609|0.302291|0.301510|0.500000| |8.957686|17.500242|9.006018|8.969630|0.220965|5.488285|4.400203|3.386692|3.103799|3.398211|4.423387|5.757173|9.757569|7.184254|4.576664|6.818915|5.416331|3.085336|4.922244|3.813240|2.321960|2.115861|1.835218|1.743789|1.854550|2.133024|3.004132|1.527788|2.765208|0.218386|0.211099|0.173939|0.500000| |6.830599|8.744277|17.566744|6.616374|0.168583|6.636629|6.442296|4.976645|4.263045|4.286888|5.128847|7.691371|6.123513|3.760644|2.931717|4.901884|3.473366|2.157494|3.626583|2.691230|1.724624|1.618590|1.446910|1.381963|1.446567|1.611363|2.387273|1.239535|2.239108|0.168645|0.139838|0.203885|0.174241|0.500000| |5.478790|8.737030|17.530964|6.887068|0.215975|5.610724|5.606409|4.159989|3.459473|3.437610|4.136335|6.403301|6.329652|4.223543|3.188354|5.194125|3.805704|2.342574|3.923922|2.906798|1.849385|1.744378|1.547958|1.465653|1.526840|1.706149|2.499660|1.297318|2.361991|0.140807|0.122380|0.140006|0.213596|0.301315|0.500000| |6.913139|8.811925|17.548836|5.455508|0.144809|4.611686|4.262049|3.457350|3.100402|3.206689|3.820238|5.879754|5.606630|3.805322|2.919411|4.699440|3.594439|2.215440|3.650066|2.818743|1.797848|1.670977|1.491663|1.432352|1.510331|1.689962|2.496665|1.287582|2.318022|0.207107|0.140795|0.171244|0.218054|0.302024|0.302072|0.500000| |4.104447|5.371190|5.881485|7.012969|0.226662|8.911132|17.712244|8.971810|5.696614|4.961415|5.661092|9.627403|6.577512|3.891058|3.194059|5.672898|3.612022|2.285991|3.997044|2.747106|1.769614|1.703823|1.516554|1.419836|1.457625|1.614163|2.377093|1.248854|2.291753|0.097304|0.101747|0.117734|0.124411|0.179330|0.183341|0.123615|0.500000| |3.100692|3.466038|3.718162|4.071675|0.114208|5.600266|8.849295|17.740226|8.962947|5.649365|4.955140|16.692504|4.550470|2.755454|2.446350|4.505175|2.844927|1.868345|3.318812|2.279140|1.503439|1.458881|1.321642|1.246615|1.274280|1.390838|2.101218|1.114406|2.036418|0.075865|0.079327|0.094668|0.082613|0.120579|0.105407|0.087192|0.214576|0.500000| |3.770522|3.518602|3.204382|4.056110|0.096659|5.603820|4.963578|5.651362|8.964464|17.738994|8.859043|16.701243|5.320026|3.027719|2.793195|5.282197|3.205332|2.090508|3.666859|2.555011|1.672709|1.583660|1.429930|1.368032|1.424183|1.570645|2.358417|1.237453|2.227555|0.088459|0.105537|0.123773|0.082971|0.099560|0.081270|0.078411|0.107703|0.124677|0.500000| |6.255805|5.576499|4.302945|6.934477|0.141537|8.915860|5.667424|4.956142|5.689535|8.961799|17.753776|9.619684|9.944528|4.803993|4.118269|7.536580|4.457784|2.737010|4.656521|3.278666|2.067293|1.913669|1.687799|1.608574|1.696702|1.918180|2.772584|1.430877|2.576507|0.129688|0.191689|0.197348|0.125711|0.125705|0.104658|0.101755|0.124296|0.107614|0.214270|0.500000| |4.906384|5.684456|4.162290|9.363299|0.213749|7.599993|5.331410|4.172046|4.046827|4.785323|6.800844|7.220265|25.908803|9.545262|7.913949|15.147134|6.880650|3.927583|6.738206|4.327361|2.613712|2.434696|2.072809|1.918801|2.003277|2.309206|3.179450|1.635345|3.004681|0.108510|0.151217|0.126065|0.146659|0.109214|0.111621|0.096943|0.133412|0.096511|0.114755|0.201268|0.500000| |5.721211|6.476754|4.383589|6.529765|0.161647|4.447355|3.511438|2.854819|2.742171|3.106097|4.006323|5.194793|12.419521|17.547958|8.872627|10.657223|10.197315|4.831524|7.141479|5.683018|3.186920|2.788874|2.322053|2.185750|2.363222|2.837227|3.724828|1.856652|3.372039|0.139343|0.187660|0.124243|0.226773|0.103586|0.114778|0.111630|0.095788|0.069905|0.078758|0.123681|0.184615|0.500000| |4.521954|5.954681|4.440000|7.241819|0.222187|4.744230|3.945010|3.100622|2.847394|3.090628|3.921465|5.359001|12.199433|17.395462|9.037459|11.583554|9.261659|4.733544|7.517815|5.253546|3.032472|2.793837|2.319436|2.125087|2.225781|2.612580|3.480820|1.770190|3.281644|0.109860|0.131898|0.105668|0.199258|0.104539|0.127582|0.107930|0.113268|0.076766|0.076392|0.112103|0.205214|0.302572|0.500000| |3.467266|3.716975|2.952356|3.881893|0.105193|3.064980|2.611528|2.235108|2.168731|2.398124|2.878482|4.262591|6.777030|7.663109|9.357521|10.854864|26.059961|9.282259|10.904978|10.777316|5.001961|4.069874|3.156822|2.915030|3.208473|4.122402|4.813846|2.338173|4.305872|0.090341|0.109222|0.082426|0.120377|0.072783|0.080733|0.077877|0.072256|0.056372|0.062652|0.087253|0.126051|0.238930|0.191239|0.500000| |2.615517|2.660734|2.233853|2.728769|0.073727|2.323861|2.039403|1.813417|1.792297|1.970083|2.267207|3.617329|4.491423|4.174509|5.134051|7.618288|10.904304|9.428583|10.921954|26.074615|9.326894|5.782603|4.279134|4.108098|4.952888|7.633438|6.940844|3.153852|5.731388|0.070119|0.081608|0.064642|0.082206|0.056700|0.060871|0.060214|0.056053|0.046401|0.052814|0.068696|0.087915|0.125175|0.107515|0.243191|0.500000| |1.929868|2.039429|1.799915|2.195932|0.062058|1.956825|1.799236|1.632895|1.596733|1.700103|1.888748|3.281199|3.457714|2.998133|3.740032|6.469295|6.297669|6.814592|14.150593|9.635774|8.951122|17.813955|8.907307|5.709860|5.007898|5.619787|6.587503|3.447653|7.389249|0.051075|0.057681|0.049518|0.060902|0.046622|0.050679|0.047796|0.050214|0.042684|0.045517|0.055036|0.072178|0.080240|0.083623|0.116257|0.144843|0.500000| |1.559944|1.620261|1.463849|1.711237|0.048106|1.564298|1.460581|1.351731|1.331214|1.405923|1.528525|2.782059|2.612785|2.169042|2.539557|4.463896|4.012477|3.733894|7.165324|5.630335|5.616771|8.835328|17.747672|8.942832|5.653121|4.898491|7.769128|4.651345|12.112756|0.041837|0.046161|0.040585|0.047786|0.038353|0.041086|0.039327|0.040698|0.035704|0.038065|0.044320|0.054315|0.059172|0.060262|0.077726|0.097954|0.213914|0.500000| |2.065800|2.050134|1.783922|2.074014|0.055991|1.842151|1.651010|1.505575|1.504469|1.640842|1.832183|3.098006|3.269402|2.797621|3.237361|5.257473|5.622712|4.875008|7.279652|9.860127|8.769689|5.596218|4.897158|5.642119|8.953705|17.727298|12.250955|4.672756|7.773008|0.056369|0.063408|0.052423|0.061681|0.046135|0.048494|0.048729|0.045238|0.038954|0.044727|0.055142|0.065023|0.082616|0.073252|0.118418|0.229537|0.123393|0.106615|0.500000| |1.401660|1.397984|1.266675|1.432784|0.039216|1.330172|1.232191|1.156378|1.161230|1.240360|1.334050|2.453026|2.170274|1.748335|1.967890|3.429310|3.046851|2.592711|4.542663|4.100432|3.787175|3.784158|4.671092|6.721611|6.725415|4.679308|16.565544|17.586078|16.562950|0.038225|0.041792|0.036765|0.040827|0.033502|0.034809|0.034573|0.033838|0.030461|0.034211|0.039247|0.044392|0.049444|0.047031|0.061190|0.080971|0.087979|0.115997|0.116696|0.500000| 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