Version2.0 2020-07-30T17:26:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)Oc1ccc(cc1OC)[C@H]2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N C04476383 RHF 6-31G(d) (6D,7F) CC(C)Oc1ccc(cc1OC)[C@H]2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N C01[X(C22H26N2O4)] 156 C1 472 N#CC1=C(N)OC2=C([C@H]1c1ccc(c(c1)OC)OC(C)C)C(=O)CC(C2)(C)C N#CC1=C(N)OC2=C([C@H]1c1ccc(c(c1)OC)OC(C)C)C(=O)CC(C2)(C)C COc1cc(ccc1OC(C)C)[C@H]2C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C#N InChIKey=FELVPHOFRYUDJX-IBGZPJMESA-N InChI=1S/C22H26N2O4/c1-12(2)27-16-7-6-13(8-17(16)26-5)19-14(11-23)21(24)28-18-10-22(3,4)9-15(25)20(18)19/h6-8,12,19H,9-10,24H2,1-5H3/t19-/m0/s1 InChI=1/C22H26N2O4/c1-12(2)27-16-7-6-13(8-17(16)26-5)19-14(11-23)21(24)28-18-10-22(3,4)9-15(25)20(18)19/h6-8,12,19H,9-10,24H2,1-5H3/t19-/m0/s1 CC(C)Oc1ccc(cc1OC)[C@H]2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N C01[X(C22H26N2O4)] 156 C01 472 N#CC1=C(N)OC2=C([C@H]1c1ccc(c(c1)OC)OC(C)C)C(=O)CC(C2)(C)C 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0.8542 0.8438 0.8144 0.6505 0.6335 0.3214 0.3733 0.2795 0.8097 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 6 8 6 6 6 6 6 6 8 6 6 1 6 6 8 6 6 6 8 6 6 6 6 6 7 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7828.6545 16015.4007 18266.5729 0.99990 0.01379 -0.00440 -0.01371 0.99973 0.01879 0.00466 -0.01873 0.99981 1 0.01106 0.00541 0.00474 0.23053 0.11269 0.09880 19.50 28.42 54.82 56.19 84.60 94.44 118.18 133.10 140.20 171.62 185.67 200.70 237.19 249.57 296.89 314.08 327.34 339.88 359.03 374.14 388.60 403.86 432.96 440.99 453.99 464.06 500.29 524.59 535.54 537.68 549.36 576.97 598.21 631.89 655.23 671.16 703.65 728.13 750.31 778.62 798.68 825.52 829.92 854.22 886.31 920.63 927.14 955.03 980.15 1015.34 1033.92 1069.17 1133.97 1147.25 1190.94 1228.38 1240.54 1258.03 1278.59 1329.51 1339.54 1426.07 1432.82 1449.83 1466.93 1472.75 1484.03 1484.66 1492.30 1509.18 1556.27 1562.92 1613.21 1642.64 1648.46 1698.56 1737.13 1769.09 1801.64 1817.81 1818.20 1825.61 1847.71 1854.23 1862.98 1887.61 1890.35 1895.90 1919.22 1941.73 1955.30 1999.37 2006.89 2037.21 2060.67 2075.48 2088.65 2110.24 2130.01 2153.52 2169.27 2202.45 2218.95 2237.82 2247.05 2251.75 2266.09 2273.84 2290.63 2315.10 2337.50 2340.76 2350.00 2352.38 2357.33 2358.80 2362.65 2376.71 2377.47 2383.03 2387.56 2391.41 2450.27 2570.94 2581.46 2605.54 2652.56 2741.65 2847.82 3700.81 4592.28 4596.91 4604.47 4612.64 4617.30 4618.28 4625.82 4640.38 4673.17 4675.70 4691.09 4698.31 4702.61 4704.39 4708.62 4716.40 4722.81 4725.10 4732.85 4740.68 4781.47 4845.45 4902.46 4925.09 5483.33 5648.47 0.480987 0.507053 0.507997 0.423435 -1256.083071 -1256.057004 -1256.056060 -1256.140622 2.836223D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE CC(C)Oc1ccc(cc1OC)[C@H]2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N C04476383 RHF 6-31G(d) (6D,10F) C1 382.189258 |X|Y|Z| 86.437772 53.785103 41.508231 57.787414 16 6 8 15 1 |36.858105| |12.529286|36.858105| |7.541920|12.492150|36.858105| |8.142237|13.485043|7.878377|73.516695| |5.285838|7.883184|6.036746|25.145494|36.858105| |4.415999|6.552580|5.620552|13.963462|13.826890|36.858105| |3.350728|4.430166|4.061876|9.203056|7.899506|13.660888|36.858105| |2.990974|3.734546|3.417359|8.163452|6.791102|7.912023|13.853134|36.858105| |3.231797|3.951319|3.514075|9.410795|7.906089|6.916470|7.995852|13.627403|36.858105| |4.130731|5.202478|4.358638|14.532799|13.525112|7.946567|6.875471|7.871820|13.835432|36.858105| |4.192640|4.786871|4.015275|13.161145|8.162650|5.300553|4.628422|5.178507|7.902594|14.141230|73.516695| |3.260076|3.546486|3.130075|8.532583|5.247443|3.997254|3.811177|4.522562|6.768198|8.036795|24.228072|36.858105| |2.413396|2.880488|2.713166|5.963941|4.393244|4.979003|7.493419|12.440314|7.520877|4.997123|6.850807|3.690443|36.858105| |2.291782|2.667701|2.490370|5.589092|3.999170|4.210440|5.632616|8.967256|7.409463|4.831921|6.962014|3.972938|17.586084|0.500000| |2.244031|2.639890|2.468664|5.243765|3.706736|4.361290|6.292435|7.493414|5.136072|3.919665|5.594980|2.991802|12.558941|0.248791|36.858105| |2.068592|2.425851|2.327455|4.660520|3.192834|3.830189|5.257778|5.446253|3.963042|3.235007|4.736363|2.521891|7.608375|0.162605|14.223553|36.858105| 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|1.906902|2.208988|2.276652|4.365996|2.877792|3.048575|3.605462|4.118311|3.732420|3.129023|4.905340|2.768180|4.812832|0.126840|3.819423|3.775309|8.109123|6.737605|7.419227|12.553526|14.309886|36.858105| |1.883908|2.199707|2.310689|4.227288|2.763631|3.041440|3.591050|3.797054|3.296874|2.858732|4.434658|2.424452|4.306478|0.106897|3.693064|3.924438|9.142664|7.527437|6.495494|7.414591|9.298375|12.404815|36.858105| |1.852457|2.165007|2.229247|4.129073|2.728349|3.101346|3.821306|3.988190|3.275774|2.789774|4.258213|2.312277|4.864805|0.115947|4.518488|5.261951|14.347667|12.705177|7.552939|6.509841|8.215194|7.655736|12.380082|36.858105| |2.106454|2.510216|2.725094|4.774556|3.115259|3.477132|3.976763|3.960421|3.452812|3.110773|4.774143|2.529148|4.064119|0.098463|3.457843|3.613550|8.075211|6.023621|5.576478|6.069985|8.387280|7.548205|12.385167|7.533013|36.858105| |1.660590|1.900463|2.009550|3.594335|2.279987|2.463169|2.795330|2.909445|2.621310|2.343309|3.745872|2.070678|3.232061|0.083345|2.910992|3.120626|6.961765|4.955672|4.346624|4.897854|6.968501|7.592531|12.425371|7.603857|7.625605|36.858105| |1.922655|2.218154|2.125178|4.157151|2.757995|3.275878|4.166390|4.086602|3.189044|2.733441|4.107685|2.186972|5.016153|0.118142|7.869764|14.002147|15.256086|5.452720|4.661646|3.436410|5.362792|3.034990|3.216259|4.194340|3.009327|2.705709|53.358707| |2.225654|2.559050|2.325560|5.068157|3.493864|3.959381|5.183579|5.926460|4.637670|3.703095|5.438787|2.931116|7.475089|0.192917|13.318241|8.025234|9.323297|4.582822|5.033925|3.782633|6.420994|3.022298|2.897204|3.385640|2.760675|2.394142|9.116719|36.858105| |2.161028|2.429680|2.177774|4.771349|3.189890|3.501928|4.251854|4.686074|4.010673|3.366251|5.113499|2.779025|5.314535|0.147079|7.415111|5.608247|7.197723|3.601341|3.894766|3.132943|5.458468|2.579081|2.471301|2.821736|2.374050|2.097035|7.295831|16.724165|53.358707| |17.550193|8.836387|6.864202|10.273937|4.247169|3.823142|2.991917|2.649015|2.783943|3.399745|6.032303|2.750912|2.189481|0.057551|2.070110|1.939249|3.342416|1.903114|2.023638|1.949162|3.537626|1.771069|1.770817|1.747953|1.981361|1.576628|2.485589|2.053879|2.723994|0.500000| |17.582505|8.852600|5.498799|13.111821|5.108067|4.234839|3.290041|2.988195|3.261733|4.152946|7.613182|3.357613|2.420827|0.064496|2.272477|2.072536|3.502071|1.996697|2.167744|2.080027|3.839376|1.846893|1.810419|1.797630|1.991037|1.595511|2.634013|2.301878|3.086804|0.300246|0.500000| |17.568183|8.853518|6.859667|13.075223|4.839474|3.923504|3.072360|2.827314|3.128487|4.022025|7.687454|3.398837|2.304378|0.061468|2.111933|1.945090|3.366058|1.958321|2.128488|2.099018|3.895073|1.891271|1.851839|1.795939|2.070783|1.641632|2.447551|2.081143|2.744159|0.300204|0.301183|0.500000| |8.939167|17.557997|8.844028|16.538438|7.313213|7.190640|4.775805|3.835917|3.864014|4.819181|7.501480|3.228260|2.968237|0.075302|2.801282|2.589163|4.402663|2.484683|2.663460|2.470061|4.415984|2.177980|2.194741|2.206622|2.486410|1.891238|3.259643|2.743251|3.557241|0.213116|0.215732|0.174369|0.500000| |6.816998|8.825179|17.545750|10.097830|4.631024|4.575699|3.497301|2.949435|2.969010|3.531255|5.854774|2.668156|2.419283|0.061784|2.254898|2.161535|3.848137|2.217598|2.322018|2.239654|3.967852|2.068095|2.127118|2.069457|2.493024|1.878899|2.734823|2.140333|2.750419|0.203198|0.140028|0.167501|0.212822|0.500000| |6.930549|8.856711|17.561815|12.634939|5.363438|4.683282|3.582804|3.167174|3.364974|4.203457|7.287969|3.231631|2.553157|0.066159|2.290022|2.151788|3.850618|2.285013|2.460667|2.453089|4.454501|2.247523|2.251699|2.131641|2.651126|1.976512|2.664757|2.155749|2.754153|0.171305|0.141357|0.206953|0.173580|0.300415|0.500000| |5.483074|8.764068|17.582373|12.535217|6.429230|6.629908|4.744895|3.843007|3.812901|4.580578|7.093574|3.137863|3.015917|0.075320|2.715043|2.580207|4.657028|2.745998|2.920639|2.814464|4.951036|2.555350|2.632834|2.529285|3.197508|2.253479|3.166280|2.494318|3.123625|0.139913|0.123038|0.140726|0.209749|0.301205|0.301616|0.500000| |4.668814|7.231067|6.435159|12.477698|8.935255|17.767841|8.952700|5.660268|4.978827|5.638917|7.588814|3.331005|4.079953|0.096872|3.805950|3.524400|6.031207|3.394009|3.634989|3.199197|5.515974|2.748478|2.827258|2.902001|3.276612|2.337972|4.269522|3.507279|4.307058|0.116592|0.120907|0.111111|0.249641|0.150844|0.137561|0.217037|0.500000| |2.994487|3.857728|3.663219|7.446072|5.650962|8.946852|17.719337|8.925252|5.655973|4.953833|6.525439|3.144902|6.904153|0.140594|6.810799|6.336211|10.474253|5.578643|5.857179|4.360729|6.972345|3.550683|3.720842|4.179712|4.098891|2.896313|6.827021|5.341226|5.847763|0.076469|0.081430|0.075960|0.118530|0.091075|0.089180|0.119420|0.218445|0.500000| |2.833232|3.309356|2.996104|7.603805|5.631695|4.980132|5.691452|8.944522|17.785837|8.964857|12.633997|7.584161|7.064279|0.230080|4.797838|3.699573|6.143501|3.928121|5.334673|5.390994|12.082050|3.819312|3.221436|3.166859|3.244894|2.595271|4.075912|4.420372|5.290962|0.068561|0.080013|0.077596|0.089212|0.071667|0.081513|0.088810|0.108059|0.124542|0.500000| |2.923359|3.237244|2.987873|7.532882|4.765043|3.816223|3.774002|4.606912|6.788388|7.072096|16.438663|17.558879|3.881377|0.117480|3.042763|2.579574|4.463631|2.830447|3.496897|3.890650|8.744583|3.145436|2.673065|2.493177|2.771672|2.269232|3.005769|2.890247|3.659718|0.069829|0.081644|0.084765|0.082211|0.070961|0.086325|0.085161|0.088482|0.087237|0.228972|0.500000| |3.226573|3.349640|2.973833|7.780852|4.409371|3.418514|3.195652|3.621123|4.925327|5.892480|17.026163|17.640332|3.052015|0.090320|2.561757|2.208245|3.771960|2.307945|2.724177|2.888047|6.033735|2.445778|2.168088|2.059835|2.267095|1.889021|2.653670|2.534202|3.321236|0.075806|0.092669|0.096153|0.083562|0.071223|0.087085|0.080903|0.082030|0.075255|0.147579|0.299714|0.500000| |2.993279|3.230126|2.813718|7.518582|4.741336|3.795744|3.753970|4.583327|6.754461|7.034127|16.439310|17.552765|3.862846|0.119802|3.174018|2.620688|4.354727|2.654839|3.229578|3.327353|7.071398|2.685868|2.348282|2.287499|2.397338|2.007710|3.098991|3.207220|4.203731|0.071116|0.087617|0.084615|0.084374|0.067845|0.078902|0.078583|0.088065|0.086865|0.227276|0.299044|0.300013|0.500000| |1.910722|2.199015|2.291929|4.358155|2.822986|2.908393|3.305144|3.734136|3.568021|3.087396|4.963499|2.828106|4.077527|0.110153|3.252721|3.162808|6.531060|4.976696|5.577222|9.008676|13.465126|17.584270|8.732020|5.520301|6.962105|6.764910|3.559420|2.672025|3.166413|0.049219|0.051115|0.053244|0.059355|0.057641|0.063888|0.071127|0.073044|0.088489|0.102272|0.090916|0.070113|0.074778|0.500000| |1.740951|1.986378|2.025639|3.905112|2.541457|2.672549|3.139841|3.600393|3.303306|2.775964|4.430371|2.547026|4.359306|0.119937|3.621741|3.610879|7.627940|5.978541|6.291880|9.073129|12.063880|17.487199|8.816906|6.875692|5.498883|7.118131|4.025586|2.923667|3.428986|0.045097|0.047202|0.047966|0.054645|0.051581|0.055575|0.062236|0.067458|0.086644|0.096125|0.079806|0.063089|0.069806|0.303352|0.500000| |1.688863|1.942499|1.983168|3.697677|2.409748|2.687170|3.249597|3.449517|2.914229|2.490429|3.872963|2.137917|4.292035|0.107416|4.150960|4.858665|12.373285|9.032602|6.154949|5.565391|7.412192|6.684646|8.769234|17.501740|5.502516|7.248447|5.508060|3.215210|3.700965|0.044403|0.045822|0.045598|0.054989|0.051487|0.052957|0.061515|0.070103|0.097550|0.080070|0.063918|0.053298|0.059340|0.137573|0.195986|0.500000| |1.840905|2.155909|2.242809|4.029689|2.633098|3.048296|3.688307|3.638608|2.985483|2.615171|3.996729|2.139209|4.203254|0.099399|4.123587|5.018582|13.787103|9.044149|5.789437|4.926040|6.698263|5.541962|8.758365|17.552582|7.113904|6.663183|5.780484|3.173645|3.646597|0.048688|0.049405|0.049289|0.061579|0.058515|0.059050|0.071056|0.081432|0.116106|0.078676|0.063205|0.053390|0.058609|0.123162|0.139253|0.303997|0.500000| |2.088040|2.463008|2.713968|4.694145|2.995492|3.219083|3.524404|3.554406|3.265225|3.018326|4.755399|2.539766|3.544445|0.088962|2.992796|3.045348|6.478831|4.631871|4.592752|5.406582|8.072862|6.891445|8.782026|5.482193|17.551545|6.953812|3.520691|2.465702|2.935084|0.054514|0.054485|0.057798|0.066555|0.068788|0.075025|0.087719|0.084310|0.097586|0.086419|0.078235|0.063902|0.065897|0.208876|0.142190|0.123070|0.142922|0.500000| |2.034620|2.416005|2.654392|4.474787|2.867206|3.252830|3.648183|3.480382|3.020886|2.783994|4.302087|2.260690|3.544092|0.085766|3.184388|3.440303|7.744074|5.283724|4.592368|4.626309|6.669259|5.485562|8.766955|6.834421|17.542615|6.986827|4.035945|2.583850|3.053043|0.053836|0.053241|0.055221|0.067179|0.068777|0.071033|0.086651|0.088080|0.108118|0.078248|0.067592|0.056931|0.059821|0.141380|0.123061|0.143158|0.211762|0.301825|0.500000| |2.370961|2.899629|3.139046|5.591553|3.771237|4.333405|5.089301|4.952966|4.166941|3.719694|5.505887|2.846808|4.827459|0.112405|3.950585|4.023239|8.804069|6.604598|6.551743|6.686040|9.274675|6.802753|8.679468|6.815936|17.572735|5.497134|4.436738|3.095314|3.575717|0.061337|0.062079|0.064289|0.079927|0.078257|0.083685|0.104843|0.111079|0.143882|0.104954|0.086322|0.069783|0.074554|0.172086|0.138351|0.137835|0.178318|0.302122|0.301788|0.500000| |1.551617|1.758355|1.834655|3.334295|2.109770|2.262675|2.576816|2.725859|2.470924|2.192021|3.531582|1.978235|3.108647|0.081893|2.846590|3.056971|6.726093|4.681097|4.117768|4.608507|6.673218|6.924573|8.741943|6.904684|5.504859|17.543277|3.642399|2.363464|2.831122|0.040931|0.041719|0.042606|0.048739|0.047776|0.050141|0.056482|0.059479|0.074058|0.069027|0.060132|0.050243|0.053852|0.167001|0.214639|0.217126|0.162363|0.141514|0.141568|0.122226|0.500000| |1.621421|1.854427|1.975166|3.453613|2.172703|2.374777|2.669844|2.699528|2.413375|2.189810|3.498224|1.912585|2.951778|0.075241|2.744700|3.011993|6.761604|4.526687|3.830891|4.037687|5.880864|5.499106|8.767014|6.918677|6.934586|17.538492|3.645966|2.277980|2.731353|0.043096|0.043160|0.044333|0.051586|0.051848|0.053637|0.061632|0.063719|0.078261|0.065494|0.057463|0.048746|0.051553|0.138824|0.143541|0.182199|0.197392|0.170905|0.209459|0.141125|0.301317|0.500000| |1.647589|1.874861|2.000132|3.548927|2.224314|2.358717|2.615088|2.726001|2.526148|2.294460|3.723473|2.068939|2.940490|0.077048|2.609579|2.726691|5.849277|4.078602|3.813450|4.502668|6.746916|6.879305|8.777431|5.504833|6.972742|17.550248|3.243086|2.188490|2.637776|0.043437|0.043789|0.045627|0.051278|0.051884|0.055328|0.062047|0.062202|0.073838|0.069857|0.063458|0.052826|0.055166|0.200419|0.175538|0.144608|0.138077|0.209606|0.173370|0.141319|0.301536|0.301747|0.500000| |1.898945|2.165070|2.042451|4.061274|2.671976|3.118701|3.867319|3.842129|3.083617|2.662766|4.040451|2.161266|4.600677|0.113153|7.225385|9.449533|10.835126|4.419804|4.046126|3.093740|4.978063|2.713248|2.801605|3.493741|2.641448|2.395784|26.021756|7.559891|8.825967|0.050098|0.053658|0.049208|0.065186|0.053757|0.052307|0.061282|0.082874|0.124512|0.081076|0.059969|0.053694|0.063257|0.066019|0.074027|0.094857|0.096876|0.064356|0.071919|0.079415|0.066210|0.065572|0.059512|0.500000| |1.769945|2.025231|1.967905|3.763993|2.457041|2.875008|3.545901|3.487124|2.804448|2.436162|3.720437|1.996076|4.236702|0.102544|5.901250|9.502917|14.397366|5.189372|4.228217|3.230975|4.997981|2.968999|3.217572|4.295244|2.954600|2.775586|26.029094|5.072288|5.836139|0.046998|0.049241|0.046249|0.060281|0.052051|0.050681|0.059786|0.077371|0.116534|0.074069|0.056361|0.049858|0.057364|0.070902|0.081572|0.119269|0.123868|0.070455|0.082146|0.086540|0.077118|0.077364|0.067172|0.314739|0.500000| 1255.119308 -8292.977470 3274.240841 -170.011462 -3933.628783 2677.064691 -1256.564091 2.001151 3D2A400000000006 43FD47F4626B8001 43825F581598C8C9 415D8247FFFFFFFC B7C16C2614EA0801 4280647127DD5FFE