Version2.0 2020-07-30T03:22:18Z 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)COc1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@@H](N2)c4cccc5c4cccc5 C14464285 RHF 6-31G(d) (6D,7F) CC(C)COc1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@@H](N2)c4cccc5c4cccc5 C01[X(C26H27N1O1)] 159 C1 474 CC(COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](N2)c1cccc2c1cccc2)C CC(COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](N2)c1cccc2c1cccc2)C CC(C)COc1ccc2N[C@H]([C@H]3CC=C[C@@H]3c2c1)c4cccc5ccccc45 InChIKey=GLNFPTIEDZEMTK-KJOQGJGQSA-N InChI=1S/C26H27NO/c1-17(2)16-28-19-13-14-25-24(15-19)21-10-6-12-23(21)26(27-25)22-11-5-8-18-7-3-4-9-20(18)22/h3-11,13-15,17,21,23,26-27H,12,16H2,1-2H3/t21-,23-,26-/m0/s1 InChI=1/C26H27NO/c1-17(2)16-28-19-13-14-25-24(15-19)21-10-6-12-23(21)26(27-25)22-11-5-8-18-7-3-4-9-20(18)22/h3-11,13-15,17,21,23,26-27H,12,16H2,1-2H3/t21-,23-,26-/m0/s1 CC(C)COc1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@@H](N2)c4cccc5c4cccc5 C01[X(C26H27N1O1)] 159 C01 474 CC(COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](N2)c1cccc2c1cccc2)C CC(CO[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@@H]1[C@@H](N2)[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)C CC(C)CO[C]1[CH][CH][C]2N[C@H]([C@H]3CC=C[C@@H]3[C]2[CH]1)C4=CC=C[C]5C=CC=C[C]45 InChIKey=GLNFPTIEDZEMTK-KJOQGJGQSA-N InChI=1S/C26H27NO/c1-17(2)16-28-19-13-14-25-24(15-19)21-10-6-12-23(21)26(27-25)22-11-5-8-18-7-3-4-9-20(18)22/h3-11,13-15,17,21,23,26-27H,12,16H2,1-2H3/t21-,23-,26-/m0/s1 InChI=1/C26H27NO/c1-17(2)16-28-19-13-14-25-24(15-19)21-10-6-12-23(21)26(27-25)22-11-5-8-18-7-3-4-9-20(18)22/h3-11,13-15,17,21,23,26-27H,12,16H2,1-2H3/t21-,23-,26-/m0/s1 2443.0212714018 -1129.5923852 1-A 16284.4228 99 375 474 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.57321 -15.55674 -11.27851 -11.27284 -11.26919 -11.25591 -11.24087 -11.23783 -11.23494 -11.23207 -11.23153 -11.23057 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0.5867 0.8113 0.4499 0.3978 0.3422 0.2883 0.3768 0.8462 0.0818 0.7654 0.6183 0.2069 0.7085 0.8202 0.8156 0.6728 0.7356 0.7842 0.5666 0.8371 0.8075 0.8569 0.7591 0.5500 0.2759 0.7390 0.2843 0.3643 0.2394 0.2931 0.3591 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 55 6 6 6 6 8 6 6 6 6 6 6 6 1 6 6 6 6 1 6 1 7 6 6 6 6 6 6 6 6 6 6 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 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 3369.4772 26521.1387 27335.6040 0.99999 0.00326 0.00055 -0.00326 0.99999 -0.00313 -0.00056 0.00313 0.99999 1 0.02571 0.00327 0.00317 0.53561 0.06805 0.06602 18.74 40.32 52.17 71.68 85.59 116.17 152.69 184.36 204.89 217.29 243.08 260.20 279.69 306.88 339.61 349.90 377.47 393.40 414.46 472.20 497.12 575.59 597.28 616.95 643.61 652.06 659.21 692.53 705.79 723.99 752.07 765.95 790.51 800.86 818.12 865.02 885.42 940.74 954.24 984.83 1032.24 1063.65 1103.50 1131.95 1161.15 1187.99 1197.22 1209.91 1233.49 1244.46 1266.57 1294.86 1303.69 1309.12 1322.74 1336.17 1384.00 1406.58 1442.28 1456.40 1462.42 1464.61 1486.45 1504.09 1511.19 1517.18 1521.00 1537.77 1562.74 1568.56 1568.72 1596.45 1605.15 1614.69 1635.12 1645.38 1684.81 1701.41 1724.28 1752.84 1764.55 1771.64 1775.74 1804.10 1837.80 1854.13 1861.69 1862.37 1872.27 1881.91 1882.16 1888.81 1938.38 1957.70 1969.75 1996.80 2012.74 2026.68 2058.45 2077.38 2090.46 2100.60 2106.48 2113.30 2120.55 2155.73 2173.31 2195.10 2202.89 2209.43 2237.29 2241.55 2259.71 2274.43 2300.24 2308.16 2341.54 2352.62 2357.08 2362.16 2372.62 2378.96 2387.45 2399.37 2415.91 2426.13 2571.31 2579.08 2599.24 2636.14 2642.83 2651.60 4549.57 4579.50 4594.69 4599.58 4604.74 4609.89 4628.30 4630.83 4642.25 4675.56 4682.84 4688.28 4701.62 4742.01 4814.28 4823.18 4828.64 4841.50 4846.08 4858.46 4867.77 4873.13 4887.30 4895.24 4904.24 4910.67 5503.93 0.503045 0.525186 0.526130 0.449889 -1129.089341 -1129.067199 -1129.066255 -1129.142496 2.557136D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE CC(C)COc1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@@H](N2)c4cccc5c4cccc5 C14464285 RHF 6-31G(d) (6D,10F) C1 369.209265 |X|Y|Z| 118.740561 36.202562 29.571506 50.281004 23 6 7 22 1 |36.858105| |12.450621|36.858105| |7.536162|12.441304|36.858105| |7.542503|12.499442|7.617122|36.858105| |6.562982|8.013175|5.117997|13.595165|73.516695| |4.578123|5.197108|3.906075|7.982755|24.980896|36.858105| |3.797899|4.382531|3.628776|6.688214|13.956764|13.819241|36.858105| 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|17.542607|8.791432|6.874976|5.489863|8.746777|3.682995|3.139741|2.577358|2.410575|2.640134|3.241293|2.300625|0.061105|2.296390|2.002847|1.831636|2.006996|0.057521|1.871179|0.049378|2.795641|1.684783|1.697453|1.534946|1.404815|1.392139|1.509342|1.460704|1.327147|1.245669|1.271417|0.500000| |17.595530|8.777555|5.482312|6.886768|13.107919|5.079074|3.961177|3.162178|2.994748|3.415453|4.468709|2.894041|0.076454|2.875455|2.418891|2.177163|2.424927|0.069135|2.224311|0.057703|3.367064|1.977135|1.999390|1.779854|1.608399|1.589711|1.739479|1.667752|1.495603|1.397532|1.433799|0.301223|0.500000| |17.516865|8.778968|6.838107|6.795531|10.170430|4.317811|3.759102|3.002153|2.731999|2.934710|3.610610|2.483305|0.066917|2.389202|2.058186|1.910969|2.138923|0.060649|2.033121|0.053184|3.124939|1.830085|1.868475|1.679511|1.517217|1.489858|1.616161|1.544592|1.392633|1.309754|1.347607|0.301530|0.301279|0.500000| |8.907460|17.522887|8.898120|9.008693|13.216266|4.932499|4.051574|3.154507|2.879513|3.159272|4.048883|2.646001|0.067567|2.615909|2.275945|2.093049|2.344915|0.069610|2.159811|0.057794|3.234488|1.878859|1.844617|1.635616|1.503276|1.516355|1.677582|1.648729|1.485011|1.369932|1.382488|0.213301|0.213034|0.173484|0.500000| |6.798906|8.758981|17.521697|6.867227|8.298051|3.731268|3.597836|2.865804|2.493753|2.540731|3.000852|2.143132|0.056927|2.033442|1.804452|1.722497|1.937811|0.056127|1.882443|0.050593|2.888958|1.681215|1.685633|1.517877|1.390279|1.382727|1.505079|1.462211|1.327169|1.241323|1.263322|0.168202|0.139391|0.201948|0.173240|0.500000| |5.472608|8.740270|17.537972|6.931642|8.448096|3.786733|3.634101|2.892568|2.519715|2.572044|3.046153|2.168748|0.056441|2.075368|1.858349|1.775823|1.997363|0.059063|1.921560|0.052364|2.909999|1.691553|1.664794|1.491161|1.378105|1.388786|1.524939|1.503251|1.365629|1.265512|1.275019|0.140627|0.122494|0.139461|0.212959|0.301198|0.500000| |6.898809|8.787469|17.556517|5.518737|7.475767|3.298961|3.040398|2.487156|2.241678|2.343603|2.781257|2.024101|0.053288|1.977616|1.768127|1.664124|1.838080|0.053589|1.751298|0.047246|2.622323|1.566720|1.557866|1.409768|1.302989|1.303808|1.417625|1.389826|1.269511|1.186089|1.199979|0.206635|0.140807|0.170146|0.212369|0.301986|0.301868|0.500000| |5.493422|8.838390|7.081609|17.523887|16.568505|7.093906|6.771708|4.592423|3.745625|3.803667|4.786505|2.962050|0.075221|2.722665|2.366234|2.272375|2.675600|0.080429|2.563061|0.069237|4.030250|2.169256|2.116393|1.839870|1.675754|1.695566|1.903169|1.864695|1.655357|1.513563|1.529195|0.123130|0.140225|0.139915|0.214411|0.173636|0.212926|0.143294|0.500000| |6.896467|8.833308|6.850418|17.507564|16.532897|7.109148|6.801360|4.601873|3.753416|3.811910|4.790077|2.964669|0.078070|2.685868|2.298059|2.199332|2.584828|0.074803|2.513975|0.066249|4.050506|2.179481|2.192270|1.915496|1.717696|1.704056|1.888662|1.809036|1.604546|1.487086|1.524609|0.140475|0.171413|0.203663|0.174845|0.202589|0.168447|0.140171|0.300826|0.500000| |3.874408|4.655691|4.046322|7.384438|12.434668|8.891358|17.759812|8.940891|5.647921|4.949522|5.637728|3.563884|0.092012|2.996274|2.582503|2.587396|3.225423|0.095084|3.286491|0.087672|5.677991|2.715572|2.672532|2.257132|2.010090|2.019709|2.298388|2.202436|1.911471|1.742395|1.781711|0.088954|0.107037|0.108697|0.115474|0.114130|0.114770|0.091644|0.224887|0.226153|0.500000| |2.687927|2.971554|2.669517|3.896780|7.436043|5.655400|8.919332|17.689393|8.939435|5.639262|4.969444|4.173557|0.110069|3.213140|2.847686|3.069779|4.080968|0.117031|4.761421|0.127925|9.663509|3.761051|3.635447|2.923461|2.558940|2.590863|3.042326|2.853827|2.393327|2.154429|2.221744|0.064905|0.076848|0.075486|0.077980|0.075092|0.075620|0.064562|0.113480|0.113636|0.217523|0.500000| |4.041315|4.097554|3.113040|4.880501|13.532560|8.965152|5.677147|4.973130|5.621272|8.921093|17.733395|6.719273|0.153307|6.635320|4.646142|3.907829|4.702569|0.135546|3.803151|0.093746|5.699962|3.114017|3.034592|2.528006|2.244273|2.265005|2.606166|2.481675|2.127636|1.929740|1.978565|0.095688|0.136305|0.102009|0.117110|0.081087|0.082419|0.077942|0.120735|0.120634|0.124378|0.107833|0.500000| |2.754748|2.707406|2.230813|2.979169|6.782560|4.262967|3.490937|3.517226|4.337814|6.259849|6.130993|8.312693|0.191804|17.725698|8.945156|5.610571|5.612864|0.146213|4.014173|0.096322|5.240196|3.483624|3.353359|2.836027|2.556477|2.601497|2.982575|2.825101|2.422690|2.204608|2.268248|0.069690|0.089057|0.071525|0.078025|0.058940|0.059789|0.058005|0.077429|0.077280|0.081703|0.082426|0.212257|0.500000| |2.042169|2.054885|1.775372|2.225195|4.710301|2.926714|2.622948|2.765883|3.365531|4.109839|3.693363|5.651210|0.137929|8.946753|17.713420|8.344513|5.634826|0.145981|3.952019|0.099594|4.547748|3.619306|3.259519|2.857030|2.743382|2.945025|3.393218|3.394787|2.967683|2.652160|2.647067|0.053037|0.063068|0.053589|0.059571|0.047061|0.048592|0.046725|0.060161|0.058252|0.063694|0.068425|0.110832|0.206812|0.500000| |1.858026|1.885993|1.661191|2.106168|4.360364|2.844798|2.732932|3.117883|4.013184|4.400791|3.493383|6.507054|0.179626|6.440583|8.857457|17.539404|8.661613|0.174677|6.549854|0.153210|6.288271|6.899290|5.498000|4.560834|4.440842|5.101177|6.528723|5.954785|4.617204|4.014322|4.163544|0.047688|0.056294|0.050044|0.053204|0.044904|0.045755|0.043200|0.057567|0.056769|0.066065|0.079259|0.094797|0.134394|0.192715|0.500000| |1.857424|1.926109|1.700273|2.148193|4.434610|2.873135|2.755617|3.102370|3.883810|4.237280|3.479247|5.668828|0.135998|5.939030|8.729859|17.556741|8.660879|0.223731|5.994251|0.162597|5.796400|5.235618|4.047820|3.402395|3.395768|4.028563|5.250717|5.939952|4.716267|3.765108|3.571723|0.047836|0.055889|0.049402|0.055185|0.045454|0.047395|0.044219|0.059809|0.056867|0.066932|0.078920|0.094600|0.126259|0.202161|0.302844|0.500000| |2.184594|2.313562|2.074085|2.814359|5.601190|4.056785|4.838838|7.475208|9.445943|5.817590|4.311053|5.177276|0.143629|3.696837|3.416231|4.058700|5.766092|0.148508|9.232887|0.229857|26.005359|6.809508|6.146154|4.363727|3.698910|3.815032|4.823288|4.212292|3.281756|2.903840|3.063834|0.054120|0.063946|0.060792|0.062400|0.057695|0.058042|0.051871|0.079322|0.079705|0.114712|0.223552|0.098533|0.089130|0.079718|0.108055|0.101931|0.500000| |2.042355|2.051727|1.822723|2.383441|4.830188|3.304650|3.462557|4.329899|5.639755|5.024100|3.798246|5.644582|0.204730|4.114124|3.800478|4.428552|5.440007|0.119952|7.091293|0.146275|10.626379|9.054496|17.768700|8.858142|5.669080|4.943120|5.626025|4.125838|3.282067|3.128719|3.612505|0.051197|0.061147|0.057265|0.055335|0.050880|0.049708|0.046524|0.064181|0.067886|0.083300|0.114473|0.093877|0.099074|0.088534|0.133920|0.102813|0.188943|0.500000| |1.657811|1.643109|1.492435|1.841488|3.616489|2.332925|2.407648|2.799518|3.265208|3.085016|2.585796|3.469765|0.115912|2.958118|2.910426|3.306248|3.478620|0.081544|4.082383|0.097582|5.419736|5.626334|8.840031|17.713715|9.011652|5.624079|4.912254|3.593587|3.131571|3.294242|4.162387|0.042433|0.049111|0.046725|0.044442|0.041840|0.040654|0.038717|0.049668|0.052540|0.060732|0.076739|0.067273|0.074321|0.072381|0.105878|0.081267|0.107226|0.215100|0.500000| |1.410911|1.413265|1.297900|1.561749|3.035637|1.924322|1.977936|2.266912|2.598769|2.478768|2.117888|2.820625|0.087725|2.539450|2.656457|3.120620|3.051826|0.073480|3.513268|0.090399|4.271216|4.893077|5.626069|8.995379|17.706469|8.833327|5.574105|4.158942|3.953549|4.727427|7.118181|0.036554|0.041490|0.039360|0.038707|0.036115|0.035687|0.033933|0.042729|0.043938|0.050556|0.062798|0.055935|0.063465|0.068183|0.102416|0.081077|0.085991|0.124284|0.215809|0.500000| |1.660578|1.743794|1.580673|1.973673|3.919953|2.569967|2.656311|3.159724|3.811212|3.560002|2.894945|4.111596|0.107408|3.616488|4.119094|6.065011|6.090689|0.160696|7.160734|0.260067|6.465136|6.885371|4.629919|3.901019|4.131402|5.596553|8.781603|17.769205|9.094010|5.651148|4.953780|0.042664|0.048840|0.044966|0.049059|0.042884|0.044550|0.040843|0.055985|0.053421|0.066070|0.085976|0.074570|0.083501|0.100281|0.164780|0.194473|0.125308|0.109712|0.089047|0.095639|0.500000| |1.376485|1.434239|1.322565|1.583470|3.074951|1.942502|1.992253|2.268257|2.577158|2.467810|2.130772|2.777092|0.074975|2.621722|2.997928|3.861065|3.535996|0.095116|3.820738|0.120586|4.098372|4.114044|3.283745|3.131075|3.605271|4.929959|5.598665|9.020743|17.713493|8.832257|5.665534|0.035876|0.040153|0.037372|0.040416|0.035958|0.037292|0.034595|0.044869|0.043010|0.051023|0.062730|0.056401|0.063613|0.078756|0.111846|0.124161|0.082366|0.078762|0.074085|0.090059|0.219981|0.500000| |1.238342|1.270792|1.178729|1.389770|2.677989|1.672889|1.712764|1.930370|2.167437|2.085531|1.823158|2.345291|0.066110|2.227389|2.490821|3.036593|2.780213|0.072111|3.032106|0.088625|3.437223|3.569825|3.129723|3.296538|4.158311|5.606614|4.886411|5.644217|8.820769|17.717310|8.997383|0.032423|0.036088|0.033923|0.035519|0.032308|0.032977|0.030995|0.038942|0.038193|0.044251|0.053684|0.048643|0.055255|0.066471|0.093505|0.090142|0.069694|0.074061|0.079118|0.112161|0.124619|0.213430|0.500000| |1.284329|1.301678|1.202983|1.428398|2.761135|1.734372|1.778730|2.019933|2.289421|2.194728|1.898868|2.490859|0.073405|2.315991|2.522994|3.034797|2.840127|0.070734|3.188797|0.087732|3.702613|4.134199|3.959976|4.742578|7.139312|8.853983|5.579625|4.948226|5.641362|9.002712|17.704554|0.033499|0.037575|0.035495|0.036029|0.033224|0.033368|0.031576|0.039563|0.039704|0.045774|0.056160|0.050496|0.057636|0.066272|0.097956|0.084075|0.075000|0.090272|0.112288|0.218057|0.107521|0.124203|0.216144|0.500000| 1128.648706 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