Version2.1 2021-01-19T17:09:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 03-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCC12c3ccccc3C(c4c1cccc4)[C@@H]5[C@H]2C(=O)N(C5=O)c6cccc(c6)[N+](=O)[O-] C59500392 RHF 6-31G(d) (6D,7F) CCC12c3ccccc3C(c4c1cccc4)[C@@H]5[C@H]2C(=O)N(C5=O)c6cccc(c6)[N+](=O)[O-] C01[X(C26H20N2O4)] 150 C1 520 CCC12[C@@H]3C(=O)N(C(=O)[C@@H]3C(c3c1cccc3)c1c2cccc1)c1cccc(c1)[N+](=O)[O-] CCC12[C@@H]3C(=O)N(C(=O)[C@@H]3C(c3c1cccc3)c1c2cccc1)c1cccc(c1)[N+](=O)[O-] CCC12[C@H]3[C@@H](C(c4ccccc14)c5ccccc25)C(=O)N(C3=O)c6cccc(c6)[N+]([O-])=O InChIKey=MAXUGBKMBSLEER-VUUXHMSQSA-N InChI=1S/C26H20N2O4/c1-2-26-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)26)22-23(26)25(30)27(24(22)29)15-8-7-9-16(14-15)28(31)32/h3-14,21-23H,2H2,1H3/t21?,22-,23+,26?/m1/s1 InChI=1/C26H20N2O4/c1-2-26-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)26)22-23(26)25(30)27(24(22)29)15-8-7-9-16(14-15)28(31)32/h3-14,21-23H,2H2,1H3/t21?,22-,23+,26?/m1/s1 CCC12c3ccccc3C(c4c1cccc4)[C@@H]5[C@H]2C(=O)N(C5=O)c6cccc(c6)[N+](=O)[O-] C01[X(C26H20N2O4)] 150 C01 520 CCC12[C@@H]3C(=O)N(C(=O)[C@@H]3C(c3c1cccc3)c1c2cccc1)c1cccc(c1)[N+](=O)[O-] CC[C@]12[C@@H]3C(=O)N(C(=O)[C@@H]3[C@H]([C]3[C]1[CH][CH][CH][CH]3)[C]1[C]2[CH][CH][CH][CH]1)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] CCC12[C]3[CH][CH][CH][CH][C]3C([C]4[CH][CH][CH][CH][C]14)[C@@H]5[C@H]2C(=O)N([C]6[CH][CH][CH][C]([CH]6)N([O])[O])C5=O InChIKey=MAXUGBKMBSLEER-ONJIFJTESA-N InChI=1S/C26H20N2O4/c1-2-26-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)26)22-23(26)25(30)27(24(22)29)15-8-7-9-16(14-15)28(31)32/h3-14,21-23H,2H2,1H3/t21-,22-,23+,26+/m1/s1 InChI=1/C26H20N2O4/c1-2-26-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)26)22-23(26)25(30)27(24(22)29)15-8-7-9-16(14-15)28(31)32/h3-14,21-23H,2H2,1H3/t21-,22-,23+,26+/m1/s1 3236.2697357308 -1404.5153646 1-A 12584.0003 111 409 520 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|3.121311|3.961312|5.312449|4.514254|3.451171|3.018932|3.150421|3.907710|5.007463|7.500725|6.491310|5.507952|4.339467|3.936532|4.234070|5.337606|12.586463|0.250177|7.831750|0.167457|8.213190|9.829883|18.706836|36.858105| |2.651781|3.201445|4.090673|3.710393|2.957465|2.688473|2.876250|3.564003|4.269093|6.205314|5.429377|4.398268|3.670235|3.542649|3.998983|5.042524|7.876998|0.192505|5.306020|0.123773|5.520578|7.496580|11.350534|16.043642|73.516695| |2.812783|3.473854|3.967044|3.192663|2.638528|2.304908|2.309478|2.657464|3.205231|4.017803|4.236298|4.215312|3.955739|3.729327|3.726998|3.964747|5.112477|0.121242|5.094215|0.120906|7.698794|11.921596|18.211001|7.704146|11.855192|36.858105| |2.543338|3.106166|3.348363|2.765015|2.369411|2.089046|2.071789|2.323811|2.726026|3.227610|3.300211|3.372993|3.223436|3.020710|2.958917|3.086411|4.064631|0.102861|4.233560|0.108521|6.109969|10.949941|10.648168|5.379257|8.657577|13.753841|36.858105| |2.210186|2.596199|2.737869|2.321363|2.031878|1.819194|1.808793|2.005990|2.299848|2.674520|2.771551|2.812859|2.780288|2.696571|2.651954|2.690531|3.178766|0.081890|3.256687|0.084643|4.301808|7.943309|7.000572|4.020995|6.913449|7.935434|13.752953|36.858105| |2.097877|2.405883|2.561876|2.192236|1.916268|1.728288|1.732167|1.929378|2.199571|2.583280|2.744070|2.735198|2.766995|2.792747|2.791491|2.770441|2.944449|0.075068|2.938739|0.074936|3.737301|6.722150|6.170760|3.738288|6.696940|6.857150|7.936136|13.782750|36.858105| |2.247733|2.574143|2.820339|2.395738|2.056327|1.849327|1.868631|2.113659|2.437063|2.949828|3.227597|3.142327|3.200149|3.331636|3.415396|3.363213|3.294099|0.081752|3.201728|0.079030|4.053255|6.972045|7.053877|4.338338|7.936378|8.032328|6.956738|8.022724|13.776246|36.858105| |2.599975|3.064364|3.497136|2.889762|2.405930|2.133161|2.161352|2.493763|2.959915|3.744369|4.165555|3.990030|3.941059|4.021723|4.174092|4.261898|4.297810|0.102190|4.099380|0.097019|5.419220|8.701297|10.705298|6.175022|10.906186|13.778333|7.928514|6.848205|7.861596|13.792474|36.858105| |2.051208|2.277440|2.485251|2.161247|1.875541|1.708004|1.736687|1.956757|2.218800|2.655743|2.949161|2.826941|2.947450|3.220431|3.384651|3.221734|2.819346|0.070573|2.705977|0.067130|3.230601|5.555763|5.331067|3.538706|6.657718|5.144470|4.539198|5.137930|7.783755|13.061984|7.801645|53.358707| |1.843400|2.022998|2.167004|1.909811|1.684609|1.545796|1.567639|1.744760|1.950289|2.280048|2.490164|2.414042|2.521415|2.727622|2.825597|2.687753|2.415557|0.061594|2.342331|0.059244|2.754219|4.831339|4.389370|2.938592|5.503913|4.103147|3.913947|4.686879|7.096496|8.382705|5.432580|21.718917|73.516695| |2.114856|2.322454|2.575981|2.254955|1.943021|1.773986|1.816866|2.064433|2.343096|2.839717|3.236370|3.026989|3.186023|3.637761|3.988235|3.709884|2.908972|0.072002|2.743389|0.067136|3.183297|5.358088|5.227587|3.613601|6.883451|4.691847|3.914158|4.099347|5.424820|8.377211|7.109253|21.730894|16.018781|73.516695| |17.588901|8.700969|5.861125|4.670209|4.479297|3.456493|2.964871|3.012368|3.618145|3.393832|3.968372|5.525043|6.285383|4.554722|3.565829|3.400921|3.308355|0.080745|4.174461|0.107654|3.921342|7.314798|4.342288|2.943286|4.499898|2.796423|2.534108|2.233725|2.142329|2.299718|2.631738|2.879068|3.385923|3.881436|0.500000| |17.595027|8.644381|7.082184|6.676090|6.792122|4.860097|3.955245|3.920786|4.749498|4.041841|4.586295|6.247844|5.971824|4.394860|3.692492|3.743231|3.687137|0.090605|4.499385|0.116101|3.780509|6.524362|4.279181|3.078424|4.713850|2.663492|2.376700|2.077740|1.996824|2.163527|2.507461|2.723379|3.190868|3.715275|0.303450|0.500000| |17.558663|8.744358|5.561094|5.041578|5.577761|4.152703|3.313075|3.183939|3.706845|3.241616|3.476180|4.498653|4.404072|3.402585|2.895785|2.916432|3.211604|0.081522|4.077097|0.113365|3.584140|6.581004|3.948223|2.746629|4.207557|2.505863|2.321845|2.038272|1.923470|2.029387|2.307460|2.527582|3.001127|3.376449|0.304194|0.302647|0.500000| |8.809795|17.635653|8.876675|5.466618|4.702144|3.501858|3.068542|3.252428|4.139795|4.102393|4.587413|6.652031|6.366726|4.402222|3.616660|3.666451|4.545440|0.107423|6.941324|0.176858|6.908060|14.042398|6.405298|4.005668|5.733816|3.867106|3.492206|2.898139|2.659128|2.824649|3.360210|3.349472|3.878686|4.406990|0.227241|0.176599|0.190782|0.500000| |8.804724|17.550966|8.962999|6.904419|6.691542|4.559378|3.713334|3.748462|4.691061|4.149735|4.158156|5.453472|4.642798|3.470386|3.056747|3.255252|4.593446|0.115736|6.966853|0.214793|5.514400|9.927759|5.437924|3.701112|5.364851|3.224737|2.979107|2.490399|2.271952|2.383654|2.796120|2.860333|3.353560|3.768803|0.178576|0.186836|0.229824|0.307437|0.500000| |7.166578|7.149155|6.624372|8.884338|17.759182|8.955255|5.655655|4.948008|5.641387|4.166797|3.955951|4.685415|3.899362|3.107510|2.869083|3.136390|4.011795|0.106367|4.881807|0.143435|3.694991|6.177932|4.165460|3.114415|4.748937|2.525587|2.307724|1.990570|1.868201|1.983745|2.294762|2.460029|2.904274|3.304388|0.141585|0.215147|0.206272|0.142240|0.225850|0.500000| |3.866527|3.802092|4.015215|5.646394|8.917666|17.715798|8.930725|5.648257|4.972296|3.571668|3.192123|3.338406|2.844809|2.464223|2.407448|2.679762|3.266450|0.092263|3.437076|0.100140|2.719298|4.474637|3.312039|2.597086|4.164478|2.063175|1.899248|1.672580|1.589198|1.685456|1.916626|2.129519|2.538533|2.876519|0.088822|0.120826|0.110265|0.087054|0.113050|0.217126|0.500000| |2.952123|3.040194|3.531417|4.933399|5.633059|8.923216|17.717476|8.899878|5.656790|4.051933|3.368006|3.183547|2.663751|2.413301|2.493391|2.899061|3.455826|0.100970|3.234785|0.090646|2.576339|4.101306|3.318632|2.749676|4.573769|2.069208|1.876389|1.658344|1.594712|1.711873|1.953609|2.183922|2.593962|2.981846|0.071415|0.091949|0.079389|0.072771|0.086192|0.124419|0.215092|0.500000| |2.950990|3.212842|4.140451|5.619255|4.943326|5.646839|8.886202|17.703336|8.928292|6.776230|4.818011|3.996202|3.167616|2.927205|3.207921|4.075576|4.942083|0.144291|3.995879|0.104787|3.122887|4.730435|4.227765|3.793395|6.445281|2.565937|2.242286|1.954155|1.896031|2.085186|2.444964|2.652474|3.093332|3.674249|0.072937|0.090911|0.075363|0.078591|0.087239|0.107423|0.124085|0.214266|0.500000| |3.129452|3.628755|5.132941|5.650309|4.184226|3.932011|4.629788|6.963403|8.761796|17.619269|8.778178|5.645030|4.183885|3.936465|4.641270|6.991555|8.728893|0.212155|5.471145|0.126591|4.365835|6.143687|6.478989|6.785353|11.650171|3.713810|3.013567|2.550250|2.499730|2.867795|3.577510|3.580602|4.026998|5.050026|0.079726|0.093091|0.076470|0.092750|0.093650|0.096428|0.089556|0.109742|0.208078|0.500000| |7.063460|6.994663|6.631463|4.673311|3.896525|3.107342|2.868997|3.134764|3.947351|4.161204|5.639968|8.893757|17.772677|8.949869|5.653608|4.946575|3.982155|0.091446|4.868026|0.112940|4.963968|8.883468|5.676860|3.743679|5.652770|3.654233|3.106372|2.707048|2.662696|2.992984|3.565027|3.738007|4.254890|5.157125|0.239640|0.181997|0.142289|0.212749|0.139295|0.109624|0.076981|0.069002|0.077918|0.096439|0.500000| |3.832510|3.758797|4.018505|3.331142|2.841481|2.462877|2.406968|2.678771|3.186311|3.568385|4.969579|5.648073|8.918544|17.718921|8.931144|5.647179|3.241646|0.076143|3.431367|0.081013|3.601122|6.214323|4.776683|3.302909|5.390935|3.345482|2.799537|2.569932|2.697047|3.179673|3.660638|4.297098|4.837717|6.324690|0.120017|0.109114|0.088232|0.109433|0.086088|0.076929|0.061795|0.059802|0.070138|0.089654|0.216837|0.500000| |2.936977|3.020205|3.536761|3.179368|2.661388|2.411501|2.492157|2.897886|3.363337|4.051860|5.655327|4.935279|5.633041|8.921805|17.722316|8.901563|3.433027|0.081154|3.235255|0.076001|3.279617|5.299338|4.772357|3.625265|6.355902|3.341779|2.712897|2.501655|2.694181|3.311011|3.869375|4.691389|5.156662|7.479618|0.084632|0.086490|0.069975|0.084273|0.072506|0.068971|0.059777|0.062692|0.079526|0.110039|0.124381|0.215142|0.500000| |2.943450|3.202248|4.148601|3.995232|3.166699|2.924995|3.204731|4.071590|4.812238|6.783581|8.926230|5.618695|4.941417|5.645342|8.886005|17.710884|4.915713|0.114242|4.002385|0.091920|3.743784|5.606984|5.711090|5.053216|9.265470|3.667672|2.898465|2.564152|2.665399|3.234393|4.005669|4.306716|4.720701|6.553227|0.079646|0.087948|0.070635|0.085776|0.078811|0.077920|0.070098|0.079463|0.116884|0.209322|0.107414|0.124087|0.214308|0.500000| |2.594911|3.225891|3.412357|2.831335|2.453185|2.155441|2.117834|2.350545|2.749223|3.168374|3.143541|3.267756|3.061859|2.792762|2.707828|2.857272|4.108793|0.107009|4.449638|0.119687|6.381506|11.895213|9.792135|5.100499|7.933224|8.943001|17.754660|8.912779|5.647646|4.998319|5.652374|4.920431|5.720148|5.723289|0.070890|0.066677|0.066610|0.100747|0.088354|0.066847|0.054606|0.053213|0.062476|0.081323|0.083204|0.071770|0.068514|0.074437|0.500000| |2.051153|2.386203|2.465616|2.121872|1.889525|1.702484|1.685286|1.845779|2.088983|2.373709|2.429320|2.483471|2.456873|2.370138|2.317211|2.347106|2.800381|0.073664|2.899997|0.077403|3.701446|6.998496|5.678308|3.391982|5.837061|5.649367|8.928671|17.741966|8.940962|5.683132|4.941060|5.667758|7.164588|6.049982|0.057532|0.053387|0.053250|0.073727|0.064552|0.051805|0.043847|0.043176|0.049925|0.063029|0.067382|0.063340|0.061047|0.062411|0.215062|0.500000| 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