Version2.0 2020-01-23T06:32:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Nov-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc(cc1)N2[C@H](c3c(=O)c4cc(ccc4oc3C2=O)F)c5ccc(c(c5)OC)OCC C39876044 RHF 6-31G(d) (6D,7F) CCOc1ccc(cc1)N2[C@H](c3c(=O)c4cc(ccc4oc3C2=O)F)c5ccc(c(c5)OC)OCC C01[X(C28H24F1N1O6)] 174 C1 588 CCOc1ccc(cc1)N1[C@@H](c2ccc(c(c2)OC)OCC)c2c(C1=O)oc1c(c2=O)cc(cc1)F CCOc1ccc(cc1)N1[C@@H](c2ccc(c(c2)OC)OCC)c2c(C1=O)oc1c(c2=O)cc(cc1)F CCOc1ccc(cc1)N2[C@@H](c3ccc(OCC)c(OC)c3)C4=C(Oc5ccc(F)cc5C4=O)C2=O InChIKey=FTLUASZTZGUTNF-VWLOTQADSA-N InChI=1S/C28H24FNO6/c1-4-34-19-10-8-18(9-11-19)30-25(16-6-12-22(35-5-2)23(14-16)33-3)24-26(31)20-15-17(29)7-13-21(20)36-27(24)28(30)32/h6-15,25H,4-5H2,1-3H3/t25-/m0/s1 InChI=1/C28H24FNO6/c1-4-34-19-10-8-18(9-11-19)30-25(16-6-12-22(35-5-2)23(14-16)33-3)24-26(31)20-15-17(29)7-13-21(20)36-27(24)28(30)32/h6-15,25H,4-5H2,1-3H3/t25-/m0/s1 CCOc1ccc(cc1)N2[C@H](c3c(=O)c4cc(ccc4oc3C2=O)F)c5ccc(c(c5)OC)OCC 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|1.549030|1.746000|3.379998|2.192875|2.376762|2.860599|3.217453|2.806294|2.339978|5.731568|4.510805|0.111121|6.942109|7.613853|9.400795|13.719759|7.931935|6.959571|7.985259|13.692502|36.858105| |1.708064|1.942634|3.823179|2.524351|2.796909|3.484124|3.936179|3.278269|2.679345|7.377099|5.269784|0.124236|8.027276|6.607008|8.299924|7.911850|5.197516|4.651277|5.292457|8.144504|14.011925|73.516695| |1.900067|2.202462|4.375022|2.973095|3.307859|4.315776|5.231435|4.159024|3.225422|11.486737|8.207704|0.174858|14.391240|7.869292|9.595615|7.063731|4.653171|3.912529|4.081542|5.385897|8.345580|25.619893|36.858105| |2.188228|2.580407|5.291093|3.738804|4.356994|6.244994|7.769727|5.350222|3.999436|19.027643|8.045817|0.172366|8.206191|5.130762|7.240244|4.549793|3.410805|3.003520|3.157384|3.969627|5.173151|13.767281|12.751462|36.858105| |2.205738|2.568133|5.335251|3.707525|4.465282|6.220390|6.560155|4.702644|3.774858|11.250022|5.402920|0.126852|5.505359|3.980905|5.827588|3.783658|2.972076|2.724708|2.946748|3.710234|4.475448|11.650137|7.919808|15.991032|73.516695| |1.189968|1.308162|2.456089|1.531096|1.603448|1.809322|1.972062|1.843382|1.624890|3.145571|2.552592|0.068262|3.160473|3.944977|6.683547|5.291874|8.177805|14.335847|8.158670|5.311539|4.685285|6.244006|3.084623|2.487903|4.070367|97.533100| |2.184551|2.589068|5.119508|3.538930|3.776717|4.753412|6.021043|5.183680|3.978506|10.351989|12.513312|0.248033|7.508139|5.736926|9.897964|4.122636|3.343512|2.759854|2.627161|2.946513|3.726978|7.285820|5.534276|5.460464|7.418689|5.370482|36.858105| |2.186235|2.547680|5.163780|3.525414|3.973441|5.037603|5.577903|4.512860|3.697476|8.814811|7.511086|0.157046|5.742560|4.567756|7.641986|3.635275|3.011106|2.569723|2.496272|2.807915|3.444696|6.826701|4.918580|5.111522|7.359501|5.038323|13.878239|36.858105| |2.081093|2.373042|4.732336|3.095465|3.404741|3.970798|4.138306|3.617100|3.174385|6.015014|4.992854|0.117187|4.182760|3.689177|6.496295|3.059798|2.664803|2.311353|2.224011|2.431029|2.870633|5.462859|3.669981|3.730561|5.711484|4.644910|7.933506|13.657371|36.858105| |1.986157|2.254477|4.359992|2.794329|2.932151|3.286582|3.527416|3.292907|2.938949|5.064627|4.413573|0.111059|3.739347|3.502195|6.541854|2.873357|2.578095|2.221214|2.093396|2.236615|2.615665|4.824389|3.184830|3.148394|4.843935|4.538355|6.816412|7.902751|13.834937|36.858105| |1.982658|2.281002|4.327266|2.797714|2.845165|3.198671|3.631650|3.531084|3.074145|5.317073|5.022569|0.133511|4.135655|3.975033|7.861197|3.107477|2.787718|2.346780|2.172852|2.308404|2.738737|4.985467|3.341117|3.226834|4.859834|4.789092|7.882603|6.861343|7.933820|13.520886|36.858105| |2.075561|2.437798|4.656640|3.107519|3.157892|3.688110|4.493321|4.349485|3.544800|6.958634|7.579057|0.203576|5.595450|5.117966|10.126703|3.701788|3.180851|2.611545|2.418986|2.617591|3.214276|5.942648|4.189133|3.995662|5.754633|5.210962|13.624929|7.979288|6.912828|7.917985|13.847262|36.858105| |1.848431|2.097515|3.885068|2.446789|2.434848|2.653386|2.968688|2.986297|2.687572|4.256172|3.869418|0.108087|3.356141|3.380352|6.894408|2.732069|2.543484|2.165339|1.984944|2.066447|2.397202|4.277107|2.776816|2.666140|4.110343|4.515994|5.182312|4.623841|5.298318|8.162105|14.156345|7.904134|73.516695| |1.775275|2.017890|3.673585|2.305282|2.253922|2.445025|2.788344|2.882961|2.585826|4.024609|3.702470|0.109017|3.279836|3.419761|7.284852|2.749388|2.601828|2.199106|1.989508|2.049344|2.372444|4.172126|2.687816|2.543212|3.920659|4.623062|4.519277|3.806767|3.996172|5.249344|8.038974|6.758105|24.216919|36.858105| |1.855109|2.061809|3.932046|2.444716|2.538329|2.748159|2.867104|2.732104|2.528318|4.023182|3.367545|0.087276|2.978519|2.874447|5.404659|2.452225|2.266408|1.991223|1.876256|1.973406|2.249193|4.093084|2.615193|2.586220|4.093510|4.146321|4.605105|5.187201|7.888406|14.168472|8.163407|5.295634|13.118883|4.792421|73.516695| |1.800489|1.967056|3.783397|2.315716|2.446337|2.614177|2.626236|2.465337|2.325222|3.638928|2.911680|0.074639|2.634037|2.521750|4.616939|2.223215|2.064428|1.850737|1.768286|1.861230|2.086483|3.818249|2.395317|2.399345|3.884475|3.870651|3.780262|4.499547|6.708299|8.002031|5.233290|3.981868|8.502970|3.545175|24.124077|36.858105| |1.650197|1.774742|3.352048|2.009876|2.086561|2.184652|2.195660|2.105398|2.019323|3.021366|2.403363|0.063063|2.212637|2.161936|4.000041|1.938522|1.837484|1.666395|1.587213|1.648208|1.818349|3.288450|2.027360|2.020240|3.311319|3.539869|2.973346|3.336301|4.405699|5.240141|4.081798|3.200820|7.350067|3.222516|14.385019|12.573134|36.858105| |17.553606|8.874853|10.250340|4.237924|3.385349|2.772695|2.648632|3.002123|3.843452|3.018426|2.043594|0.058393|1.779644|1.593565|2.786538|1.453321|1.323631|1.232036|1.235544|1.336351|1.459962|2.836594|1.765270|2.002020|3.565995|2.569757|2.025911|2.006342|1.921915|1.860446|1.874423|1.954658|3.148467|1.718231|3.112718|1.692490|1.567977|0.500000| |17.578381|8.864408|12.949721|4.881138|4.013154|3.138342|2.864102|3.137767|4.019257|3.214948|2.110383|0.059285|1.848127|1.633923|2.816072|1.502232|1.358275|1.270257|1.286747|1.404137|1.530680|3.012789|1.869569|2.164280|3.944003|2.635330|2.067869|2.079635|1.966832|1.860010|1.849415|1.944394|3.055561|1.652631|3.085625|1.695129|1.553270|0.300404|0.500000| |17.577939|8.864279|12.949772|4.878969|4.008596|3.137381|2.863566|3.136315|4.019818|3.215537|2.153128|0.060280|1.861282|1.652145|2.874539|1.504289|1.363498|1.267780|1.274153|1.383843|1.515926|2.963072|1.852392|2.122862|3.792622|2.635857|2.178331|2.215332|2.142606|2.043587|2.011462|2.074518|3.335694|1.781483|3.424776|1.889055|1.735191|0.300413|0.300955|0.500000| |8.847270|17.542461|16.534737|7.097636|4.790629|3.811238|3.752461|4.604796|6.783890|4.037225|2.643011|0.076719|2.239144|1.950811|3.373820|1.754808|1.568523|1.445850|1.453683|1.594473|1.770312|3.505061|2.229354|2.611253|4.636998|2.976904|2.519758|2.432027|2.234983|2.130426|2.187713|2.373317|3.588541|1.971578|3.447663|1.837255|1.661725|0.212545|0.212153|0.173397|0.500000| |8.847354|17.542014|16.533935|7.090661|4.782704|3.809411|3.751176|4.600138|6.786450|4.038327|2.728435|0.078912|2.262636|1.982033|3.475734|1.758074|1.576573|1.442191|1.435586|1.564927|1.747582|3.427410|2.200370|2.539401|4.396122|2.977646|2.727853|2.657337|2.503727|2.420158|2.471355|2.622538|4.068274|2.202141|3.941816|2.092110|1.890522|0.212558|0.173399|0.212148|0.300948|0.500000| |4.115006|4.865440|13.491958|8.953867|17.740785|8.923571|5.634443|4.975963|5.667187|5.664007|3.308888|0.085943|2.794576|2.310446|3.830105|2.098168|1.822411|1.683789|1.729188|1.953387|2.190486|4.542234|2.933656|3.747568|7.045716|3.399751|3.251604|3.522510|3.133450|2.697308|2.563972|2.769181|3.951524|2.048413|4.246432|2.357414|2.027919|0.093197|0.115748|0.115527|0.120506|0.120252|0.500000| |2.809709|3.327937|7.618583|5.645085|8.974566|17.760880|8.906937|5.670419|4.957932|9.727656|4.851617|0.114481|4.075799|3.124806|4.947094|2.811170|2.338373|2.130670|2.211457|2.587728|3.010870|6.635306|4.530653|6.628314|12.566447|4.187068|4.540453|5.135969|4.042808|3.239480|3.067011|3.475035|4.512782|2.319221|4.841034|2.643276|2.195159|0.068290|0.077627|0.077572|0.088581|0.088498|0.215258|0.500000| |2.982370|3.906766|7.462174|5.662955|4.975278|5.658709|8.932550|17.730455|8.961847|9.743584|6.630748|0.229711|4.614073|3.648224|6.235849|2.973328|2.501861|2.181868|2.147948|2.416437|2.894806|5.885594|4.209779|5.025417|7.594241|4.333489|5.255166|4.246538|3.437395|3.245896|3.644059|4.650402|5.562578|3.123966|4.787395|2.384811|2.056596|0.076749|0.077707|0.077632|0.113919|0.113684|0.107938|0.124323|0.500000| |4.666208|7.394035|12.459050|8.872512|5.636179|4.958821|5.651463|8.958333|17.767813|5.686769|3.756913|0.113856|2.963026|2.509503|4.361755|2.169850|1.902362|1.713019|1.701925|1.880299|2.149929|4.288202|2.849039|3.377172|5.669047|3.485172|3.507062|3.208323|2.838822|2.715259|2.890612|3.285668|4.625830|2.555079|4.229841|2.177199|1.924104|0.117806|0.114682|0.114733|0.225382|0.225768|0.124192|0.107681|0.218387|0.500000| |1.363402|1.523472|2.862810|1.815073|1.888815|2.167113|2.447838|2.294892|1.969205|4.037838|3.553524|0.095615|4.623628|7.062843|13.164625|8.890470|17.763162|8.955207|5.630612|4.936029|5.646703|7.455148|4.013027|3.071228|4.747588|16.553936|3.315540|2.944256|2.659903|2.645665|2.918455|3.294725|4.831875|2.835758|4.164474|2.106710|1.889905|0.036277|0.036896|0.037276|0.042716|0.043308|0.048537|0.061023|0.068031|0.052015|0.500000| |1.220527|1.338296|2.541452|1.586688|1.689985|1.920757|2.056162|1.880277|1.659404|3.289205|2.524336|0.066079|3.153345|3.566535|5.571208|4.941885|5.656336|8.932108|17.744180|8.913963|5.652486|7.570523|3.384740|2.747899|4.670213|16.759049|2.295841|2.208912|1.997502|1.886616|1.942917|2.131504|3.186947|1.795842|3.045044|1.629521|1.476465|0.032336|0.033710|0.033298|0.037693|0.037119|0.044567|0.055900|0.053589|0.043450|0.124416|0.500000| |1.409378|1.560280|3.016944|1.915112|2.086858|2.439246|2.603781|2.295795|1.990398|4.296246|3.125398|0.079223|4.041144|4.112515|5.933213|5.630745|4.935364|5.648926|8.900653|17.750942|8.939565|13.357515|4.945279|3.906152|6.830466|9.587623|2.714224|2.636754|2.289738|2.087302|2.127285|2.392339|3.387492|1.878007|3.294192|1.767773|1.568843|0.036948|0.039155|0.038314|0.044029|0.042844|0.054780|0.072488|0.064402|0.051111|0.107286|0.212366|0.500000| |2.217703|2.573684|5.344053|3.681421|4.402437|5.932081|6.092838|4.524708|3.720438|9.760540|6.904584|0.141628|5.658859|4.310621|6.863364|3.609246|2.947533|2.567087|2.559834|2.945621|3.599071|7.464256|5.384945|6.007870|8.785337|4.991403|8.935354|17.739784|8.935834|5.650670|4.947936|5.651442|6.521653|3.142875|7.458237|3.913596|2.986049|0.056000|0.059333|0.062361|0.068293|0.073029|0.109477|0.183293|0.113744|0.087737|0.078108|0.063102|0.078270|0.500000| |2.036638|2.282632|4.589680|2.943382|3.305161|3.772579|3.709652|3.219972|2.914896|5.254170|4.083638|0.097105|3.581450|3.189454|5.532557|2.762883|2.437814|2.161644|2.107056|2.299782|2.655723|5.067377|3.300214|3.405878|5.407464|4.374717|5.666770|8.942310|17.765820|8.943960|5.635512|4.976657|7.591270|3.332101|12.558376|7.467656|4.695113|0.052041|0.053787|0.058834|0.059268|0.066237|0.087224|0.110215|0.083579|0.072413|0.067034|0.053130|0.060956|0.217726|0.500000| |2.021543|2.379636|4.453319|2.950019|2.920148|3.355158|4.172579|4.257509|3.459175|6.458114|7.115469|0.225022|5.494967|5.319965|11.331156|3.765677|3.277513|2.660569|2.431806|2.604805|3.196186|5.802467|4.042630|3.776954|5.462917|5.333111|8.928022|5.682193|4.977124|5.635539|8.969690|17.771573|12.633467|7.565389|7.600972|3.326142|2.805652|0.053416|0.052599|0.055540|0.065358|0.071276|0.070996|0.086757|0.134331|0.091520|0.096069|0.059429|0.065666|0.124460|0.108002|0.500000| |1.665835|1.867834|3.369466|2.078636|2.026537|2.165367|2.420734|2.507158|2.301089|3.449375|3.060514|0.089403|2.779310|2.917780|6.109476|2.431071|2.348914|2.020477|1.829228|1.864305|2.119507|3.705154|2.340059|2.223612|3.486442|4.315013|3.620115|3.193759|3.419438|4.412465|5.895639|4.921092|17.021435|17.644032|7.771949|3.342256|3.192335|0.045094|0.043089|0.046583|0.050642|0.056601|0.051756|0.057355|0.074711|0.063756|0.071321|0.046314|0.047686|0.075237|0.082105|0.147319|0.500000| |1.683692|1.912527|3.501638|2.210658|2.184609|2.406203|2.770140|2.820442|2.481988|4.130629|3.907797|0.115119|3.610049|3.959686|8.943388|3.124514|2.990399|2.473443|2.194998|2.242293|2.616550|4.508198|2.891103|2.650172|4.047446|5.192573|4.626682|3.796545|3.846118|4.809536|7.128183|6.800257|16.444875|17.562927|7.588248|3.263624|2.945323|0.045201|0.043906|0.046679|0.052357|0.057261|0.055126|0.063977|0.085705|0.067640|0.092730|0.054577|0.056329|0.087752|0.089161|0.226570|0.299567|0.500000| |1.910897|2.198705|3.957578|2.492669|2.386101|2.567374|2.977772|3.187080|2.862664|4.213050|3.860401|0.118697|3.299216|3.343535|7.004205|2.672690|2.494648|2.117088|1.934161|2.009679|2.333205|4.161416|2.709950|2.612246|4.023899|4.427769|4.552986|3.722682|3.764413|4.702339|6.983294|6.718510|16.434381|17.548289|7.449171|3.208868|2.907452|0.051555|0.049078|0.052928|0.059942|0.067404|0.059593|0.066413|0.098088|0.079827|0.074600|0.048537|0.051442|0.086240|0.087435|0.228208|0.300172|0.298912|0.500000| |1.957600|2.135318|4.151642|2.530382|2.693104|2.837484|2.783687|2.604021|2.493839|3.755973|2.920864|0.074669|2.591040|2.419840|4.363734|2.137070|1.962967|1.768941|1.709287|1.816620|2.036274|3.788768|2.391020|2.457635|4.015498|3.682343|3.759854|4.606631|6.797898|7.106529|4.773418|3.815999|7.530317|3.234866|16.535372|17.536944|8.846252|0.050716|0.051039|0.057635|0.054733|0.063122|0.072720|0.079613|0.068715|0.064378|0.055089|0.043839|0.048342|0.114094|0.227862|0.088520|0.084083|0.082374|0.084165|0.500000| |1.708305|1.863180|3.610228|2.220957|2.386118|2.591628|2.589968|2.382071|2.220705|3.666373|2.923942|0.073634|2.718948|2.618768|4.735723|2.340656|2.175889|1.957912|1.875115|1.973441|2.205315|4.017218|2.494481|2.467180|4.001134|4.085528|3.757430|4.606233|6.797129|7.108263|4.775978|3.813755|7.540869|3.258201|16.535470|17.536356|8.846669|0.044510|0.045088|0.049547|0.048653|0.054399|0.064179|0.074300|0.063922|0.057346|0.061327|0.047980|0.052036|0.114061|0.227646|0.088560|0.084817|0.086297|0.081594|0.300995|0.500000| 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