Version2.1 2020-12-03T14:06:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-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@](c1ccc(c(c1)C)N[C@@](C(=O)OCC)(C(F)(F)F)NC(=O)C)(C(F)(F)F)O C04047835 RHF 6-31G(d) (6D,7F) CCOC(=O)[C@](c1ccc(c(c1)C)N[C@@](C(=O)OCC)(C(F)(F)F)NC(=O)C)(C(F)(F)F)O C01[X(C19H22F6N2O6)] 159 C1 539 CCOC(=O)[C@@](C(F)(F)F)(Nc1ccc(cc1C)[C@](C(F)(F)F)(C(=O)OCC)O)NC(=O)C CCOC(=O)[C@@](C(F)(F)F)(Nc1ccc(cc1C)[C@](C(F)(F)F)(C(=O)OCC)O)NC(=O)C CCOC(=O)[C@](O)(c1ccc(N[C@@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c(C)c1)C(F)(F)F InChIKey=MMPFIHNQKYQBSV-SJORKVTESA-N InChI=1S/C19H22F6N2O6/c1-5-32-14(29)16(31,18(20,21)22)12-7-8-13(10(3)9-12)27-17(19(23,24)25,26-11(4)28)15(30)33-6-2/h7-9,27,31H,5-6H2,1-4H3,(H,26,28)/t16-,17+/m1/s1 InChI=1/C19H22F6N2O6/c1-5-32-14(29)16(31,18(20,21)22)12-7-8-13(10(3)9-12)27-17(19(23,24)25,26-11(4)28)15(30)33-6-2/h7-9,27,31H,5-6H2,1-4H3,(H,26,28)/t16-,17+/m1/s1/f/h26H CCOC(=O)[C@](c1ccc(c(c1)C)N[C@@](C(=O)OCC)(C(F)(F)F)NC(=O)C)(C(F)(F)F)O C01[X(C19H22F6N2O6)] 159 C01 539 CCOC(=O)[C@@](C(F)(F)F)(Nc1ccc(cc1C)[C@](C(F)(F)F)(C(=O)OCC)O)NC(=O)C CCOC(=O)[C@@](C(F)(F)F)(N[C]1[CH][CH][C]([CH][C]1C)[C@](C(F)(F)F)(C(=O)OCC)O)NC(=O)C CCOC(=O)[C@](O)([C]1[CH][CH][C](N[C@@](NC(C)=O)(C(=O)OCC)C(F)(F)F)[C](C)[CH]1)C(F)(F)F InChIKey=MMPFIHNQKYQBSV-SJORKVTESA-N InChI=1S/C19H22F6N2O6/c1-5-32-14(29)16(31,18(20,21)22)12-7-8-13(10(3)9-12)27-17(19(23,24)25,26-11(4)28)15(30)33-6-2/h7-9,27,31H,5-6H2,1-4H3,(H,26,28)/t16-,17+/m1/s1 InChI=1/C19H22F6N2O6/c1-5-32-14(29)16(31,18(20,21)22)12-7-8-13(10(3)9-12)27-17(19(23,24)25,26-11(4)28)15(30)33-6-2/h7-9,27,31H,5-6H2,1-4H3,(H,26,28)/t16-,17+/m1/s1/f/h26H 3867.9664862265 -1887.0773804 1-A 17537.8943 126 413 539 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2282.86 2284.55 2319.35 2339.52 2345.31 2345.64 2354.82 2355.75 2364.10 2366.20 2399.44 2402.31 2405.34 2437.09 2486.21 2583.75 2616.98 2862.80 2909.32 2911.58 4587.74 4628.46 4629.63 4630.53 4662.46 4703.75 4706.18 4719.23 4729.08 4729.18 4731.42 4732.29 4741.73 4790.47 4790.72 4805.89 4887.82 4906.99 4988.17 5561.04 5584.27 5901.29 0.445885 0.478412 0.479357 0.378147 -1886.631496 -1886.598968 -1886.598024 -1886.699234 3.394600D-04 MUNgauss RevisionA2.0 retrievium 03-Dec-2020 DUDE CCOC(=O)[C@](c1ccc(c(c1)C)N[C@@](C(=O)OCC)(C(F)(F)F)NC(=O)C)(C(F)(F)F)O C04047835 RHF 6-31G(d) (6D,10F) C1 488.138206 |X|Y|Z| 54.230268 44.663066 112.259341 64.784472 6 6 6 |36.858105| |12.592797|36.858105| |8.022310|13.297477|73.516695| |5.271431|8.090383|25.669062|36.858105| |4.600969|7.141839|15.287398|16.080614|73.516695| |4.054345|5.144701|14.392178|12.391545|13.999850|36.858105| |3.563312|4.299174|10.646160|7.599787|10.602354|12.436159|36.858105| 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|1.837878|1.931334|3.742495|2.181856|3.716893|2.358566|2.909178|3.226936|4.193249|5.076271|4.058655|3.169970|4.070863|10.936604|12.280845|7.529287|12.271475|9.178651|3.920469|3.148528|36.858105| |1.930536|2.009734|3.841104|2.202984|3.752865|2.326574|2.847847|3.109290|3.933907|4.734899|3.946705|3.119123|4.029465|9.374115|8.114982|5.168783|8.324542|7.217068|3.185125|2.707355|14.373801|97.533100| |1.663169|1.727502|3.328482|1.925476|3.277974|2.081329|2.494389|2.780012|3.483936|3.906478|3.214837|2.642187|3.191935|7.304209|8.012845|6.673453|11.913486|8.467655|3.830744|3.063788|14.551656|20.183828|97.533100| |1.760906|1.874857|3.607230|2.135316|3.705068|2.287144|2.798655|2.987645|3.746004|4.713493|4.074785|3.149729|4.434553|9.698743|7.981367|6.402914|12.127981|8.011071|3.646266|2.913684|14.427263|20.176420|20.041209|97.533100| |2.121651|2.193892|4.381948|2.501863|4.092867|2.800947|3.541926|4.356309|6.218055|6.270518|4.362554|3.562602|3.748381|11.001339|13.251554|7.646356|9.659449|12.119344|4.570137|3.935102|7.861261|15.991872|14.824579|11.941796|53.358707| |1.928658|1.962847|3.890104|2.198549|3.597831|2.457955|2.970368|3.627719|4.716493|4.444646|3.365712|2.905018|2.962769|7.086555|7.664952|6.413992|8.751013|11.011183|4.540135|4.004103|5.951847|12.117692|13.834834|9.637741|18.930360|36.858105| |1.742945|1.782294|3.518871|2.009424|3.319983|2.252663|2.676821|3.208780|4.045096|3.869191|3.020741|2.629222|2.716117|6.180140|6.708457|6.955035|9.978625|11.808853|5.179532|4.347167|5.579381|10.518744|14.496735|9.453534|11.518637|15.946026|73.516695| |1.981823|1.969162|3.869779|2.132412|3.460625|2.348887|2.757248|3.336654|4.047959|3.691419|2.941636|2.640138|2.595034|5.466941|5.020847|4.282906|6.294115|7.721251|3.494730|3.330668|4.323519|9.816435|9.979632|7.508386|10.713529|12.606145|14.202107|36.858105| |3.214476|3.972147|9.438586|7.586289|11.777946|12.402350|7.522092|5.522888|4.104813|3.740539|4.221223|5.832638|3.408243|4.014647|2.541035|2.518297|4.066129|4.925534|2.620147|2.808117|2.163877|4.713564|4.348889|4.812005|3.366757|2.209418|3.692364|2.082843|36.858105| |2.904333|3.628167|8.005817|6.452666|11.979429|8.023842|6.640417|4.802998|3.881072|3.799273|4.556526|6.309129|3.833549|4.127249|2.561967|2.547105|4.179444|4.867395|2.594677|2.689582|2.211243|4.792507|4.408496|5.027909|3.294343|2.139722|3.601722|1.986594|14.472505|97.533100| |2.763619|3.224788|7.379450|5.193320|8.131009|8.135481|6.504415|5.670890|4.262903|3.722346|3.933563|4.980084|3.156536|4.036187|2.620359|2.682943|4.316952|5.417735|2.958963|3.292905|2.196674|4.699978|4.460991|4.854362|3.474092|2.312449|3.912556|2.160327|14.456371|20.160199|97.533100| |3.250324|4.003555|9.083788|6.790875|11.132743|8.093456|5.160494|4.141851|3.245773|2.991630|3.319451|4.303109|2.823599|3.347211|2.167342|2.148290|3.513865|4.161931|2.247173|2.418908|1.886472|4.144338|3.842450|4.198436|2.903462|1.940157|3.258983|1.858795|14.429952|20.101795|20.107820|97.533100| |4.143092|4.781447|13.136662|7.919065|9.711738|13.693737|7.855915|6.901097|4.600964|3.795618|3.932620|5.124941|3.074831|4.051954|2.628674|2.525210|3.968116|5.015561|2.591032|2.847490|2.207867|4.908475|4.466048|4.732721|3.697647|2.451364|3.989561|2.401095|8.255287|12.265003|16.383962|15.805114|73.516695| |17.562637|8.913002|10.200026|4.273831|7.087709|3.358348|3.023669|2.726271|2.421101|2.342383|2.525516|2.874083|2.322166|2.820230|1.860971|1.695055|2.765930|3.100202|1.590403|1.630684|1.717958|4.080177|3.514999|3.724585|2.643600|1.775391|2.867509|1.826422|2.784899|5.808697|5.444733|6.391015|5.992400|0.500000| |17.574065|8.851415|12.845208|4.899011|7.448387|3.976496|3.381163|3.085582|2.635731|2.452669|2.594123|3.018691|2.300177|2.896594|1.924631|1.774805|2.871976|3.310788|1.706553|1.784732|1.740179|4.074132|3.574424|3.741373|2.761228|1.868424|3.018808|1.929343|3.213682|6.368708|6.304565|7.511735|7.684709|0.300942|0.500000| |17.573816|8.850828|12.855223|4.893883|7.436339|3.992253|3.705788|3.411536|2.986344|2.819209|2.980447|3.400905|2.634960|3.328459|2.184946|1.957947|3.140893|3.606684|1.817881|1.869988|1.979416|4.728319|4.017494|4.218116|3.169926|2.107763|3.344237|2.191430|3.093089|6.298758|6.105920|6.804152|7.316425|0.300876|0.300491|0.500000| |8.804177|17.636621|16.528450|7.282959|12.888222|4.711789|3.803578|3.155737|2.678736|2.600685|2.934695|3.591869|2.661253|3.029952|1.952999|1.811802|2.963254|3.344877|1.731121|1.783787|1.774333|4.119267|3.595635|3.910294|2.698507|1.789964|2.922489|1.786731|3.932638|8.168878|7.108389|9.440522|7.782761|0.211349|0.211189|0.172899|0.500000| |8.804328|17.631252|16.529657|7.259834|12.820807|4.734536|4.278991|3.502921|3.045557|3.046693|3.528147|4.287179|3.219113|3.531056|2.224351|2.006207|3.258837|3.647910|1.846448|1.867828|2.028048|4.793880|4.044042|4.460418|3.072707|1.995158|3.212073|1.986994|3.716766|8.020407|6.825518|8.140474|7.397731|0.211457|0.172899|0.211075|0.302035|0.500000| |3.162675|3.428107|8.085377|4.773833|6.804678|7.032573|8.945716|17.763665|8.968830|5.647049|4.948069|5.676654|3.552790|5.646577|3.703827|3.553486|5.270833|7.520169|3.654887|4.102545|2.878666|6.247192|5.754698|5.949745|5.386468|3.486988|5.534871|3.315418|5.322285|9.774562|13.091324|9.392063|14.168119|0.074726|0.087700|0.093815|0.085144|0.090622|0.500000| |2.511551|2.663069|5.681229|3.326150|5.200350|4.104843|5.662882|8.990703|17.842691|8.915049|5.631967|4.990340|4.072634|9.480533|6.710875|6.069918|7.890284|13.658384|5.267146|5.235606|4.378247|9.043880|8.465049|8.407448|10.446316|5.971807|8.866409|4.951046|3.501303|7.376570|8.434341|6.461425|7.162532|0.061877|0.067647|0.075946|0.066469|0.074210|0.218462|0.500000| |3.339344|4.280856|9.153980|7.016401|13.333456|6.905024|8.916173|5.681063|4.982087|5.654164|9.016260|17.745021|7.152897|5.756338|3.240557|2.969881|4.779828|5.387340|2.670208|2.612222|2.804040|6.270012|5.333391|6.408730|4.091603|2.512402|4.095655|2.312585|5.858434|15.771745|10.493186|10.108134|8.281725|0.082418|0.084419|0.093514|0.108871|0.130646|0.124535|0.108197|0.500000| |2.215384|2.526666|4.947120|3.156070|5.741518|3.335109|4.289393|3.955686|4.534397|6.559156|8.779870|5.932939|17.505527|8.982003|4.588983|4.130318|7.016768|6.595077|3.167762|2.778357|4.244928|8.964132|7.509215|11.103042|4.945594|2.916570|4.878226|2.501175|3.161633|8.103249|6.787010|5.935998|4.942879|0.057186|0.057071|0.063959|0.065372|0.076285|0.090202|0.106563|0.156373|0.500000| |2.610765|3.096522|5.965758|3.896927|7.428875|3.826343|4.794518|4.000760|4.183451|5.549741|8.877998|7.376398|17.603806|6.671741|3.587513|3.177717|5.290116|5.345732|2.613519|2.413489|3.320425|7.502065|6.097966|8.097617|4.245850|2.553966|4.195990|2.293178|3.516133|9.206469|7.076471|6.642277|5.429668|0.067411|0.065758|0.074664|0.079661|0.097125|0.091005|0.096008|0.231458|0.303324|0.500000| |2.477929|2.796784|5.360542|3.284063|5.892525|3.311729|4.273676|3.966471|4.579534|6.682686|8.806692|5.871110|17.536598|9.391436|4.667598|3.756475|6.151225|5.991596|2.798676|2.510253|4.486043|10.615745|7.722608|10.978033|5.349120|3.067813|4.930849|2.705618|2.945757|7.214584|6.179227|5.636346|4.978307|0.064152|0.062453|0.073125|0.070461|0.086888|0.090349|0.107548|0.153230|0.301520|0.302037|0.500000| |2.142310|2.344704|4.641369|2.820215|4.855608|3.085427|4.082431|4.316138|5.810074|9.453343|7.649279|4.937577|8.015529|26.078867|9.393814|6.775573|10.509318|9.456448|4.025296|3.323338|7.891880|14.938867|11.733114|19.551898|8.103550|4.278291|6.969205|3.397006|2.816425|6.703114|6.308866|5.322700|4.846295|0.054955|0.055692|0.063490|0.059611|0.069408|0.098855|0.144821|0.116830|0.243667|0.153301|0.230114|0.500000| |1.696130|1.820471|3.683240|2.246547|3.790339|2.652141|3.148699|3.610292|4.256139|4.173245|3.500271|3.125962|3.113833|5.852644|4.705158|7.265874|12.882122|16.517298|17.628595|8.808042|3.747408|6.840054|8.075867|8.281853|5.410221|3.788889|7.454690|2.995750|2.679590|6.116586|6.810618|5.150275|4.498410|0.043349|0.046239|0.049014|0.047889|0.050960|0.094954|0.127266|0.076538|0.094500|0.076072|0.079691|0.114263|0.500000| |1.602463|1.684409|3.372437|2.002681|3.352263|2.321456|2.712222|3.176088|3.781003|3.602910|2.960098|2.651074|2.658934|5.279558|4.728723|7.356566|12.795783|16.561808|17.637804|8.805942|3.857805|7.009395|8.994694|8.013635|5.861559|4.558743|10.006453|3.498124|2.282581|5.092752|5.711511|4.488445|4.055486|0.041113|0.043836|0.046716|0.044108|0.047016|0.086133|0.120970|0.065199|0.078503|0.065216|0.070725|0.100139|0.301606|0.500000| |1.946288|2.078693|4.352354|2.641017|4.284312|3.316164|3.864116|4.828133|5.200689|4.257347|3.545675|3.439218|2.910690|5.219519|3.961040|4.906907|7.454842|12.876527|8.852283|17.576134|3.048484|6.000052|6.468186|6.415134|5.236627|3.729931|6.824361|3.172758|3.332536|7.078963|9.115619|6.308561|5.941519|0.048838|0.053997|0.056269|0.054452|0.056753|0.139463|0.162906|0.082159|0.082664|0.072832|0.074028|0.095700|0.211069|0.172936|0.500000| |1.653840|1.744438|3.552902|2.127150|3.520086|2.548686|2.852262|3.348638|3.613506|3.199568|2.753818|2.641732|2.397430|4.208363|3.347262|4.289137|7.084169|10.207034|8.910474|17.558544|2.743031|5.359282|6.099978|5.832099|4.412930|3.334672|6.505722|2.859046|2.599538|5.634341|6.888716|5.135703|4.586579|0.042094|0.046013|0.047616|0.046156|0.047751|0.096180|0.112391|0.065393|0.069246|0.060691|0.062181|0.079708|0.211585|0.211140|0.300734|0.500000| |1.805598|1.879731|3.856433|2.263090|3.673817|2.722792|3.122933|3.900942|4.383174|3.648368|2.981815|2.828624|2.525585|4.792745|3.969655|4.930727|7.438541|12.874567|8.863335|17.574661|3.104776|6.107968|6.910410|6.284548|5.632716|4.451502|8.615453|3.784608|2.642348|5.600369|6.865881|5.186017|5.006951|0.045641|0.050198|0.052784|0.049005|0.051372|0.114853|0.149698|0.068454|0.071231|0.063058|0.066591|0.086822|0.173048|0.211735|0.300334|0.300809|0.500000| |2.313611|2.375997|4.726757|2.656452|4.319454|2.922146|3.713779|4.512801|6.291501|6.421055|4.578406|3.751189|3.907392|10.521207|9.252779|5.672630|7.761892|9.337338|3.785191|3.409415|6.748401|16.395576|12.342223|10.861508|26.032889|9.330873|10.872769|7.549244|2.515331|5.511470|5.724848|4.894211|5.030758|0.058688|0.060860|0.071611|0.058890|0.068376|0.112599|0.200101|0.087744|0.101202|0.090664|0.117026|0.158992|0.094218|0.098480|0.095186|0.079548|0.099404|0.500000| |2.200713|2.169469|4.311769|2.345713|3.748347|2.600724|3.057343|3.790482|4.524733|3.919071|3.116499|2.852901|2.674358|5.477379|4.686669|3.981388|5.795900|7.481730|3.386088|3.354190|3.880249|8.942157|8.498568|6.953623|9.820789|8.829900|10.746713|17.566441|2.259294|4.775662|5.259449|4.525886|4.804150|0.055744|0.059674|0.068346|0.054182|0.060367|0.106588|0.155749|0.068765|0.070362|0.065999|0.076869|0.093224|0.081136|0.091184|0.091405|0.079437|0.106367|0.212647|0.500000| |1.828147|1.808816|3.540889|1.952369|3.178820|2.152461|2.470679|2.957827|3.465951|3.144355|2.570928|2.348761|2.290985|4.587517|4.149155|3.826585|5.808497|7.053303|3.371938|3.282102|3.676414|8.143487|8.825151|6.621011|7.829317|8.981052|13.439718|17.645238|1.938744|4.149934|4.565329|3.931512|3.954449|0.046999|0.049902|0.055662|0.045995|0.050348|0.083363|0.116456|0.057811|0.061995|0.056941|0.065658|0.081353|0.079713|0.096314|0.085021|0.079656|0.106052|0.148431|0.298875|0.500000| |1.949832|1.925574|3.722843|2.038748|3.336756|2.198193|2.562609|3.004967|3.589511|3.423891|2.803482|2.503386|2.538779|5.179114|4.644319|3.813766|5.793685|6.561067|3.020235|2.840102|4.354291|10.575547|10.135683|7.533169|9.302061|8.913545|11.237925|17.546723|1.946667|4.212345|4.478516|3.936292|3.956328|0.050362|0.052326|0.060147|0.048465|0.054429|0.081729|0.115535|0.061668|0.067660|0.062564|0.075045|0.091323|0.073979|0.084373|0.075862|0.069046|0.087107|0.199523|0.301039|0.300224|0.500000| |5.001721|5.557779|16.210743|7.870626|9.423896|9.902727|6.849122|6.251615|4.379316|3.647772|3.754224|4.762946|2.975672|3.951202|2.575084|2.423962|3.803777|4.752479|2.426517|2.635968|2.183037|4.929692|4.419664|4.642751|3.690857|2.450560|3.941955|2.449356|6.098602|10.145899|12.046232|12.547171|35.697981|0.108347|0.147269|0.140362|0.134701|0.129284|0.197627|0.107931|0.121141|0.073864|0.082128|0.076901|0.073512|0.065264|0.060070|0.084055|0.066261|0.073583|0.079850|0.077458|0.062763|0.063545|0.500000| 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