Version2.0 2020-07-18T01:25:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 17-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1[C@H]2[C@@H](C(=O)N(C2=O)c3ccccc3)[C@@]4(N1)c5ccccc5N(C4=O)CC(=O)Nc6ccccc6 C20807595 RHF 6-31G(d) (6D,7F) C[C@@H]1[C@H]2[C@@H](C(=O)N(C2=O)c3ccccc3)[C@@]4(N1)c5ccccc5N(C4=O)CC(=O)Nc6ccccc6 C01[X(C28H24N4O4)] 174 C1 588 O=C(CN1c2ccccc2[C@]2(C1=O)N[C@@H]([C@H]1[C@H]2C(=O)N(C1=O)c1ccccc1)C)Nc1ccccc1 O=C(CN1c2ccccc2[C@]2(C1=O)N[C@@H]([C@H]1[C@H]2C(=O)N(C1=O)c1ccccc1)C)Nc1ccccc1 C[C@H]1N[C@@]2([C@H]3[C@H]1C(=O)N(C3=O)c4ccccc4)C(=O)N(CC(=O)Nc5ccccc5)c6ccccc26 InChIKey=JSKMWQSYXRZEPS-JWHHMDNQSA-N InChI=1S/C28H24N4O4/c1-17-23-24(26(35)32(25(23)34)19-12-6-3-7-13-19)28(30-17)20-14-8-9-15-21(20)31(27(28)36)16-22(33)29-18-10-4-2-5-11-18/h2-15,17,23-24,30H,16H2,1H3,(H,29,33)/t17-,23+,24+,28+/m1/s1 InChI=1/C28H24N4O4/c1-17-23-24(26(35)32(25(23)34)19-12-6-3-7-13-19)28(30-17)20-14-8-9-15-21(20)31(27(28)36)16-22(33)29-18-10-4-2-5-11-18/h2-15,17,23-24,30H,16H2,1H3,(H,29,33)/t17-,23+,24+,28+/m1/s1/f/h29H C[C@@H]1[C@H]2[C@@H](C(=O)N(C2=O)c3ccccc3)[C@@]4(N1)c5ccccc5N(C4=O)CC(=O)Nc6ccccc6 C01[X(C28H24N4O4)] 174 C01 588 O=C(CN1c2ccccc2[C@]2(C1=O)N[C@@H]([C@H]1[C@H]2C(=O)N(C1=O)c1ccccc1)C)Nc1ccccc1 O=C(CN1[C]2[CH][CH][CH][CH][C]2[C@]2(C1=O)N[C@@H]([C@H]1[C@H]2C(=O)N(C1=O)[C]1[CH][CH][CH][CH][CH]1)C)N[C]1[CH][CH][CH][CH][CH]1 C[C@H]1N[C@@]2([C]3[CH][CH][CH][CH][C]3N(CC(=O)N[C]4[CH][CH][CH][CH][CH]4)C2=O)[C@H]5[C@H]1C(=O)N([C]6[CH][CH][CH][CH][CH]6)C5=O InChIKey=JSKMWQSYXRZEPS-JWHHMDNQSA-N InChI=1S/C28H24N4O4/c1-17-23-24(26(35)32(25(23)34)19-12-6-3-7-13-19)28(30-17)20-14-8-9-15-21(20)31(27(28)36)16-22(33)29-18-10-4-2-5-11-18/h2-15,17,23-24,30H,16H2,1H3,(H,29,33)/t17-,23+,24+,28+/m1/s1 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|3.779199|5.377486|0.147721|6.172762|0.226705|6.180045|0.128718|5.394063|8.770480|6.053813|4.486718|6.464312|3.501978|2.852813|2.434114|2.400200|2.750766|3.408690|7.739078|8.405043|5.380923|3.901460|3.248270|3.290541|4.036643|5.545515|11.443791|15.828671|73.516695| |2.654095|3.262121|0.087045|3.476107|0.106144|3.995171|0.094963|3.809230|7.222487|4.183194|2.893192|4.393108|2.647560|2.246760|2.001303|2.016559|2.292430|2.685771|5.072016|5.401038|5.178281|3.887668|3.645502|4.239300|6.110590|7.486465|17.910639|7.749917|11.968052|36.858105| |2.370937|2.846328|0.075690|3.170690|0.096892|3.643038|0.087316|3.803838|7.705706|4.196948|2.785303|4.251104|2.755118|2.311995|2.090804|2.155626|2.502125|2.911521|4.143390|4.444734|4.189700|3.330234|3.194885|3.707159|5.026501|5.575891|10.456302|5.720725|9.605499|12.460692|36.858105| |2.114789|2.464483|0.065367|2.705808|0.080554|3.113979|0.077290|3.276675|6.723142|3.684237|2.437353|3.779689|2.482187|2.125597|1.952507|2.023153|2.324234|2.634216|3.465076|3.818269|3.678303|3.077885|3.085291|3.693908|4.901425|4.849823|7.780014|4.356696|7.211690|8.024967|15.900001|73.516695| |2.438041|2.965739|0.079519|3.448494|0.109214|3.836717|0.089598|4.231421|8.621951|4.740619|3.089496|4.687188|3.139571|2.561731|2.314197|2.422959|2.894614|3.433132|4.096230|4.434314|3.824582|3.055167|2.840910|3.133191|3.979514|4.614205|8.602215|5.703947|10.691683|7.905320|14.069973|14.876403|53.358707| |2.194383|2.596090|0.069741|3.055809|0.095310|3.330395|0.079820|3.877526|8.104477|4.552726|2.896422|4.481325|3.194563|2.606585|2.415108|2.610439|3.201621|3.698446|3.334311|3.735693|3.131990|2.621373|2.469138|2.683805|3.238940|3.588274|5.999406|4.195665|7.912959|5.030627|7.636492|11.472225|18.403274|36.858105| |2.208651|2.613470|0.071152|3.136734|0.099877|3.253389|0.077701|3.860768|7.721455|4.814515|3.071017|4.812344|3.479344|2.800351|2.617034|2.887698|3.649271|4.213708|3.129801|3.616648|2.825854|2.393809|2.218451|2.342566|2.741592|3.080363|5.071976|3.829279|7.619148|4.012421|5.164303|7.855543|10.870946|13.678302|36.858105| |1.970843|2.267804|0.061809|2.688394|0.083249|2.760972|0.067916|3.286624|6.533776|4.279632|2.731067|4.402393|3.269608|2.706877|2.626109|3.001996|3.829912|4.105031|2.607612|3.089293|2.396792|2.092839|1.963533|2.059521|2.346338|2.566168|4.032290|3.027537|5.869335|3.139646|3.896517|6.371472|7.073153|7.907755|13.784823|36.858105| |1.786191|2.019467|0.054632|2.349781|0.070919|2.468022|0.061999|2.912363|5.909011|3.744099|2.385696|3.870608|2.886617|2.460173|2.429775|2.788129|3.459434|3.554381|2.352750|2.786623|2.233350|1.983839|1.898584|2.012598|2.273948|2.415404|3.690581|2.679636|5.015443|2.901032|3.667613|6.376244|6.180955|6.832377|7.935627|13.747565|36.858105| |1.779849|2.013177|0.054035|2.317749|0.069321|2.503671|0.063108|2.923359|6.084488|3.621652|2.303653|3.695855|2.721389|2.328055|2.267817|2.539209|3.076337|3.234560|2.438222|2.842244|2.377024|2.108502|2.049097|2.217166|2.535396|2.639872|4.009715|2.799892|5.104458|3.227717|4.311919|7.919602|6.980618|7.952224|6.918718|7.984774|13.768623|36.858105| |1.947606|2.241108|0.059883|2.583496|0.077943|2.850393|0.070672|3.300727|6.998504|3.922606|2.493263|3.923095|2.833955|2.383537|2.259033|2.465164|2.974366|3.279571|2.846556|3.234238|2.793228|2.417568|2.345274|2.584950|3.060020|3.210881|5.025242|3.393351|6.123699|4.200355|6.270950|11.557711|10.502791|13.708519|7.926759|6.857120|7.884678|13.740456|36.858105| |17.555087|8.778551|0.173539|6.749715|0.137696|6.308581|0.220617|4.540543|6.459511|6.249918|5.784715|9.379968|3.564840|3.437940|2.764425|2.417411|2.462268|2.900852|5.413724|9.401807|4.501583|4.562584|3.468880|2.901602|2.875856|3.422989|4.414971|3.867053|6.283841|2.620677|2.368048|3.793623|3.287488|2.187397|2.180200|1.956026|1.790800|1.795890|1.963362|0.500000| |17.567791|8.855418|0.213530|5.443950|0.124672|4.697430|0.140658|3.519870|5.231604|4.800087|4.410353|7.496994|2.853313|2.728598|2.286161|2.054629|2.107536|2.438536|4.724043|9.490596|3.939156|3.889403|3.077686|2.647746|2.656707|3.137121|4.159106|3.641724|6.113722|2.530547|2.231027|3.565313|3.073565|2.024715|2.021547|1.809694|1.652463|1.655196|1.811414|0.302399|0.500000| |17.565199|8.828874|0.214858|6.579005|0.143144|4.950658|0.146344|3.915060|5.614122|5.869455|6.058346|11.341409|3.459127|3.371936|2.744864|2.402749|2.434913|2.841140|4.313111|7.563057|3.464606|3.329322|2.688144|2.365865|2.407474|2.839420|3.874659|3.452941|6.036644|2.392062|2.181688|3.475937|3.098381|2.087000|2.137035|1.931095|1.744066|1.717782|1.856257|0.300566|0.300193|0.500000| |3.606750|3.525648|0.087023|4.413599|0.107376|4.285755|0.126125|5.025305|7.612102|9.791453|6.492883|12.466707|8.926560|17.758270|8.909345|5.643382|4.956392|5.643314|3.192287|4.140491|2.812757|2.714777|2.355125|2.159030|2.201679|2.484950|3.385048|2.815048|4.922951|2.170566|2.188294|3.580541|3.241301|2.372940|2.507727|2.396290|2.192151|2.102188|2.173769|0.109175|0.083632|0.106599|0.500000| |2.469072|2.451012|0.063237|2.902759|0.075883|2.865174|0.081471|3.368272|5.688253|5.682180|3.719533|7.068012|5.658415|8.941635|17.721462|8.908651|5.648395|4.951299|2.331403|3.008111|2.138340|2.076508|1.884528|1.776867|1.811557|1.977734|2.713497|2.173591|3.859920|1.813510|1.879471|3.144898|2.792320|2.127212|2.281035|2.296223|2.152374|2.023323|2.010696|0.072516|0.060404|0.072367|0.215296|0.500000| |2.065756|2.139982|0.056233|2.547861|0.069884|2.549648|0.069549|3.094803|5.567437|4.917803|3.090017|5.567525|4.957941|5.643761|8.912810|17.718187|8.912748|5.642188|2.143983|2.700885|1.982101|1.885118|1.742391|1.691973|1.758243|1.901646|2.664509|2.096703|3.783974|1.833697|1.964911|3.315327|2.981009|2.376443|2.618899|2.783007|2.641027|2.395477|2.285251|0.059437|0.051354|0.059299|0.124092|0.214660|0.500000| |2.148322|2.334557|0.061628|2.869530|0.082165|2.912330|0.075750|3.734296|7.095629|5.681764|3.368656|5.701338|5.660806|4.953665|5.647936|8.907590|17.723012|8.946574|2.464951|3.001005|2.250875|2.067534|1.906199|1.893168|2.027945|2.219415|3.210868|2.522661|4.637688|2.245672|2.498696|4.166469|3.968122|3.343380|3.892972|4.346009|3.980819|3.405456|3.166820|0.061002|0.053298|0.060427|0.107590|0.124084|0.214583|0.500000| |2.778119|3.201712|0.082960|4.296157|0.127752|4.439419|0.107347|6.541265|12.596979|9.766085|5.026539|7.634542|8.915785|5.640830|4.954355|5.644138|8.915535|17.760335|3.557633|4.118165|3.079005|2.690276|2.393789|2.373832|2.623135|3.018310|4.533003|3.728212|6.950760|3.058354|3.403213|5.370752|5.714858|4.643676|5.504602|5.156972|4.241059|3.817541|3.940636|0.078418|0.067265|0.076500|0.124207|0.107553|0.124124|0.215689|0.500000| |6.143041|9.056062|0.232427|6.161164|0.163853|6.005384|0.149445|4.167402|6.375052|4.993302|4.164408|6.319548|2.878275|2.551870|2.159556|2.030645|2.185205|2.594856|9.155080|25.973880|6.519963|5.194985|3.927197|3.563425|3.905167|5.169952|7.318794|7.093952|10.918342|4.078633|3.238500|4.940942|4.329035|2.650061|2.554379|2.178894|1.968475|2.012819|2.295906|0.149185|0.172915|0.132138|0.073442|0.055425|0.050612|0.056438|0.075791|0.500000| |4.697128|4.692477|0.105584|4.329557|0.103036|5.722152|0.196198|4.310610|7.007608|4.886500|3.614468|5.518538|2.927747|2.713336|2.295856|2.112122|2.210868|2.573185|6.538710|8.338696|8.934662|17.717780|8.863561|5.630558|4.903470|5.649773|5.874462|4.447781|6.333114|3.284617|2.873987|4.724392|3.697066|2.381013|2.224727|1.969082|1.859768|1.948944|2.195708|0.156154|0.126057|0.104864|0.080037|0.059768|0.052750|0.056429|0.072403|0.143468|0.500000| |2.921247|2.961916|0.072247|2.865448|0.073101|3.555264|0.109045|3.119162|5.565915|3.590785|2.544782|4.016143|2.307166|2.164214|1.916008|1.810160|1.893166|2.128986|4.012447|4.920247|5.672852|8.896385|17.728989|8.928214|5.619478|4.988837|4.976093|3.348272|4.919583|3.029340|2.721506|4.738383|3.346774|2.186001|1.988104|1.787286|1.739508|1.867643|2.101592|0.090658|0.080616|0.070389|0.062206|0.050397|0.046160|0.049465|0.060387|0.094178|0.213746|0.500000| |2.362491|2.525690|0.063713|2.526588|0.067641|3.086428|0.087379|2.865802|5.404866|3.248367|2.247052|3.536479|2.129241|1.952817|1.762505|1.716205|1.833869|2.049327|3.584207|4.177510|4.978212|5.639775|8.939680|17.721469|8.937188|5.705093|5.612070|3.392408|5.000585|3.668195|3.326373|6.116607|3.829117|2.464949|2.152620|1.920586|1.902742|2.108248|2.430030|0.070083|0.064667|0.058284|0.054491|0.045929|0.044081|0.048965|0.059676|0.083079|0.123958|0.215901|0.500000| |2.414595|2.743825|0.070407|2.829520|0.079243|3.455830|0.090606|3.274894|6.371179|3.595554|2.454331|3.790992|2.329970|2.059305|1.852308|1.840195|2.027208|2.306957|4.228584|4.607253|5.608307|4.905728|5.611956|8.855574|17.743590|8.875708|9.174919|4.627242|6.657704|6.548764|5.622670|10.528979|5.669613|3.385470|2.792182|2.392528|2.350855|2.674067|3.275687|0.069390|0.065054|0.059829|0.056225|0.047431|0.046964|0.054776|0.069681|0.093481|0.106721|0.123751|0.214711|0.500000| |2.650940|3.305704|0.091123|3.468329|0.109234|3.758919|0.088729|3.537602|6.471573|4.029560|2.862769|4.392586|2.552973|2.172190|1.939163|1.955054|2.219586|2.592399|4.726324|5.359742|4.467890|3.432155|3.163893|3.531226|4.697460|5.722933|12.615464|7.407281|13.428829|17.610559|8.835408|10.868074|9.861848|4.757857|4.011934|3.121049|2.818622|3.048202|3.857632|0.071159|0.070614|0.066881|0.058367|0.048902|0.049489|0.060533|0.081993|0.116150|0.083211|0.074693|0.086334|0.135718|0.500000| |2.442213|2.911952|0.077779|3.008548|0.089353|3.448449|0.085160|3.255345|6.160708|3.645742|2.542716|3.925332|2.343399|2.031059|1.826542|1.835581|2.057433|2.364396|4.355874|4.845869|4.798130|3.799069|3.748295|4.583714|6.788303|7.102747|12.511939|5.815851|8.938939|17.664655|8.980890|13.704677|7.879017|4.153086|3.360205|2.743462|2.605456|2.929419|3.722460|0.067422|0.065765|0.061095|0.054909|0.046430|0.046771|0.056140|0.073375|0.103142|0.088318|0.086785|0.112683|0.225507|0.300978|0.500000| |2.694699|3.382608|0.091639|3.999010|0.132607|4.314565|0.097409|4.658198|8.985427|5.240451|3.481924|5.213531|3.363274|2.705634|2.405680|2.491990|2.977564|3.617982|4.637070|5.017061|4.044938|3.156391|2.847028|3.058038|3.841904|4.697845|9.294414|6.970235|14.729982|7.795200|9.525280|10.873932|25.991056|9.323181|7.664344|4.929868|4.079217|4.293047|5.740555|0.073067|0.068822|0.069814|0.070110|0.059019|0.062016|0.082014|0.123688|0.100105|0.078758|0.068313|0.075254|0.107589|0.222673|0.152159|0.500000| |2.401885|2.902071|0.080120|3.532581|0.117061|3.522139|0.082402|4.112530|7.803210|5.238434|3.422423|5.337502|3.684152|2.925388|2.685188|2.914279|3.659637|4.364525|3.375290|3.947291|2.928977|2.451262|2.229610|2.321531|2.713769|3.130768|5.274259|4.208269|8.917647|4.072567|4.848770|7.085804|10.052224|8.897868|17.692095|8.931484|5.645558|4.973720|5.639113|0.064923|0.060720|0.064812|0.073110|0.064848|0.072635|0.105318|0.158881|0.077579|0.063766|0.055388|0.058713|0.075530|0.117668|0.093081|0.235950|0.500000| |1.938947|2.216263|0.060943|2.626250|0.081445|2.622091|0.064868|3.099087|5.958439|4.201655|2.723275|4.474897|3.281045|2.746788|2.704284|3.135085|4.006347|4.162224|2.445017|2.958541|2.219873|1.955354|1.824168|1.889022|2.123531|2.329996|3.628112|2.786678|5.468854|2.774820|3.283944|5.357784|5.746673|5.638626|8.955268|17.711297|8.900025|5.659824|4.943367|0.053153|0.049381|0.053404|0.067181|0.065690|0.081360|0.128981|0.141376|0.057968|0.051714|0.046444|0.048977|0.059574|0.077816|0.067884|0.116856|0.216415|0.500000| 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