Version2.0 2020-07-31T18:16:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)CCOc1ccc2c(c1)[C@@H]3C=CC[C@H]3[C@@H](N2)c4cccc(c4O)OC C14459912 RHF 6-31G(d) (6D,7F) CC(C)CCOc1ccc2c(c1)[C@@H]3C=CC[C@H]3[C@@H](N2)c4cccc(c4O)OC C01[X(C24H29N1O3)] 165 C1 478 COc1cccc(c1O)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)OCCC(C)C COc1cccc(c1O)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)OCCC(C)C COc1cccc([C@@H]2Nc3ccc(OCCC(C)C)cc3[C@@H]4C=CC[C@@H]24)c1O InChIKey=LJEGUQYNFRGNTA-PMAPCBKXSA-N InChI=1S/C24H29NO3/c1-15(2)12-13-28-16-10-11-21-20(14-16)17-6-4-7-18(17)23(25-21)19-8-5-9-22(27-3)24(19)26/h4-6,8-11,14-15,17-18,23,25-26H,7,12-13H2,1-3H3/t17-,18-,23-/m1/s1 InChI=1/C24H29NO3/c1-15(2)12-13-28-16-10-11-21-20(14-16)17-6-4-7-18(17)23(25-21)19-8-5-9-22(27-3)24(19)26/h4-6,8-11,14-15,17-18,23,25-26H,7,12-13H2,1-3H3/t17-,18-,23-/m1/s1 CC(C)CCOc1ccc2c(c1)[C@@H]3C=CC[C@H]3[C@@H](N2)c4cccc(c4O)OC C01[X(C24H29N1O3)] 165 C01 478 COc1cccc(c1O)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)OCCC(C)C CO[C]1[CH][CH][CH][C]([C]1O)[C@@H]1N[C]2[CH][CH][C]([CH][C]2[C@H]2[C@H]1CC=C2)OCCC(C)C CO[C]1[CH][CH][CH][C]([C]1O)[C@@H]2N[C]3[CH][CH][C]([CH][C]3[C@@H]4C=CC[C@@H]24)OCCC(C)C InChIKey=LJEGUQYNFRGNTA-PMAPCBKXSA-N InChI=1S/C24H29NO3/c1-15(2)12-13-28-16-10-11-21-20(14-16)17-6-4-7-18(17)23(25-21)19-8-5-9-22(27-3)24(19)26/h4-6,8-11,14-15,17-18,23,25-26H,7,12-13H2,1-3H3/t17-,18-,23-/m1/s1 InChI=1/C24H29NO3/c1-15(2)12-13-28-16-10-11-21-20(14-16)17-6-4-7-18(17)23(25-21)19-8-5-9-22(27-3)24(19)26/h4-6,8-11,14-15,17-18,23,25-26H,7,12-13H2,1-3H3/t17-,18-,23-/m1/s1 2493.3043712712 -1204.7163134 1-A 19819.5335 102 376 478 |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|A|A|A| -20.60041 -20.58221 -20.56913 -15.54842 -11.29360 -11.29114 -11.28905 -11.27361 -11.27128 -11.25564 -11.25300 -11.23116 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C14459912 RHF 6-31G(d) (6D,10F) C1 379.214744 |X|Y|Z| 132.661784 41.034716 23.163450 50.145678 19 6 7 18 1 |36.858105| |12.436875|36.858105| |7.573386|12.425392|36.858105| |7.579191|12.403959|7.454406|36.858105| |4.888402|7.406794|6.086738|12.527850|36.858105| |3.923254|5.072968|4.316182|8.089895|13.585684|73.516695| |3.098854|3.858922|3.515321|5.223943|7.983384|24.974697|36.858105| |2.827995|3.561132|3.405957|4.390233|6.685790|13.939917|13.793485|36.858105| |2.344167|2.828199|2.753276|3.331792|4.495239|9.218975|7.947469|13.698132|36.858105| |2.136412|2.497429|2.402917|2.962788|3.764658|8.148754|6.795291|7.862167|13.776464|36.858105| |2.250608|2.598823|2.443068|3.192639|3.968961|9.374750|7.881152|6.849667|7.960344|13.559418|36.858105| |2.666043|3.131455|2.865706|4.084477|5.249365|14.542202|13.692035|7.977109|6.942898|7.913935|13.820973|36.858105| |1.972739|2.207274|2.077965|2.646605|3.090732|6.945463|4.981042|4.444535|5.085119|7.701012|12.632984|7.473206|36.858105| |1.911024|2.123266|1.976614|2.519111|2.910576|6.422597|4.477578|4.069443|4.622726|6.587900|9.064217|6.257628|17.427718|0.500000| |1.933231|2.116897|1.988803|2.543003|2.844624|6.360833|4.183690|3.581718|3.797079|4.957110|7.165684|6.000740|12.576491|0.250621|36.858105| |1.711686|1.855080|1.766379|2.173468|2.396959|5.136303|3.306087|2.977535|3.225072|4.118944|5.177474|4.320743|8.192758|0.189017|14.411935|36.858105| |1.600330|1.747941|1.681749|2.015899|2.258092|4.732012|3.120267|2.963240|3.382677|4.462902|5.071140|3.925661|7.908870|0.191481|8.079597|12.543564|36.858105| |1.753583|1.953944|1.883561|2.277286|2.637852|5.616741|3.923342|3.809658|4.624243|6.894011|7.662117|5.083704|12.434667|0.246918|8.092068|8.120793|12.420279|36.858105| |1.788286|2.002427|1.957492|2.335424|2.717311|5.755712|4.022980|3.939286|4.759061|6.796550|7.251184|5.080333|8.977431|0.175522|7.075044|7.054690|8.977360|17.521140|0.500000| |1.683748|1.888797|1.829814|2.161747|2.534634|5.230736|3.684392|3.856917|5.057048|7.567922|6.460861|4.403195|7.633777|0.199265|5.115896|5.040829|7.126043|12.493689|0.249704|36.858105| |1.645137|1.833568|1.756629|2.090294|2.427331|4.993280|3.454854|3.569792|4.516120|6.344917|5.763683|4.112186|7.057739|0.220605|4.837201|4.747939|6.469129|8.922767|0.175658|17.550567|0.500000| |1.847504|2.117280|2.063516|2.433000|2.959077|6.085163|4.522352|5.148653|7.900393|13.507717|7.725804|5.131789|6.726534|0.169183|4.489728|4.089596|4.946265|7.980796|0.208202|13.033786|0.250495|53.358707| |1.509545|1.679396|1.651096|1.883543|2.170964|4.339020|2.938548|3.122853|3.951067|5.080283|4.373910|3.331574|4.915430|0.129422|3.903303|4.139099|5.926162|7.490896|0.189347|12.523248|0.249229|10.621964|36.858105| |1.492949|1.666472|1.665284|1.853959|2.139121|4.203770|2.823444|3.060237|3.851514|4.631418|3.900639|3.096462|4.078109|0.103413|3.398492|3.566123|4.688647|5.762029|0.171957|7.480685|0.156200|9.006022|13.636821|36.858105| |1.356514|1.500364|1.508720|1.645948|1.868241|3.607445|2.355557|2.535285|3.059614|3.481179|3.045839|2.535064|3.189580|0.082813|2.801575|2.991885|3.794964|4.200105|0.123458|4.994948|0.117000|6.148372|7.891849|13.844771|36.858105| |1.258095|1.379042|1.377403|1.505850|1.689135|3.255919|2.097686|2.226120|2.633538|2.991816|2.693662|2.267619|2.898933|0.077610|2.593389|2.821004|3.600375|3.731520|0.103956|4.407854|0.110990|5.160420|6.801434|7.929618|13.680739|36.858105| |1.266989|1.385276|1.368532|1.520244|1.703195|3.314138|2.141340|2.247960|2.662734|3.100086|2.831785|2.352235|3.153013|0.086789|2.793644|3.075987|4.073103|4.094312|0.107417|4.997398|0.133042|5.413424|7.878981|6.902015|7.977042|13.839595|36.858105| |1.378115|1.515267|1.484352|1.682728|1.904826|3.767720|2.481642|2.596808|3.146597|3.847062|3.493902|2.789212|4.024066|0.112103|3.399074|3.727561|5.279739|5.537481|0.135730|7.565283|0.204380|7.110748|13.780103|7.983503|6.896991|7.911969|13.616080|36.858105| |1.366637|1.493557|1.446360|1.661663|1.866832|3.712996|2.425437|2.491813|2.957830|3.621340|3.424321|2.757738|4.091714|0.121559|3.483768|3.829566|5.345202|5.232294|0.120273|6.730820|0.222641|6.317605|8.034450|5.246144|4.628243|5.242466|8.023200|14.068333|73.516695| |1.180630|1.280414|1.260013|1.397196|1.547777|2.996606|1.907055|1.981551|2.294904|2.626967|2.457139|2.086877|2.748533|0.077447|2.498491|2.761069|3.525090|3.386817|0.087615|3.945614|0.111424|4.384181|5.287756|4.629099|5.183950|7.822065|14.001719|8.231956|12.963249|73.516695| |1.094552|1.181578|1.169054|1.278456|1.405367|2.691929|1.691818|1.758969|2.006301|2.240309|2.103400|1.826201|2.306053|0.064444|2.138959|2.348075|2.872582|2.761275|0.073403|3.107931|0.086448|3.632044|3.971898|3.788837|4.488301|6.673013|7.988483|5.265308|8.445413|24.190619|36.858105| |17.544077|8.764448|6.933393|5.492902|4.032900|5.834611|2.701786|2.535705|2.140878|1.948630|2.024214|2.346318|1.789206|0.048338|1.748061|1.564691|1.475453|1.610475|0.045595|1.559648|0.042401|2.324743|1.411436|1.400808|1.281581|1.191858|1.197518|1.294880|2.280697|1.989837|1.042313|0.500000| |17.546301|8.755331|5.489891|6.932909|4.596209|6.894458|3.062792|2.752802|2.297457|2.119221|2.256513|2.680166|1.994398|0.054197|1.961634|1.730882|1.610435|1.755606|0.049267|1.683197|0.046053|2.495286|1.501344|1.471536|1.335510|1.245267|1.262076|1.377168|2.446469|2.098841|1.092291|0.301536|0.500000| |17.525193|8.771021|6.837181|6.844543|4.492799|6.704508|2.989652|2.694266|2.254741|2.080432|2.211924|2.620622|1.955714|0.052199|1.945080|1.727048|1.602162|1.743969|0.049711|1.656585|0.044742|2.456921|1.490329|1.479074|1.346541|1.247620|1.253418|1.360263|2.392424|2.075461|1.084021|0.301564|0.301520|0.500000| |8.936039|17.484758|8.915226|8.902555|6.890906|8.455871|3.765886|3.591425|2.861593|2.497345|2.558571|3.038656|2.168917|0.058669|2.049478|1.800001|1.713398|1.922110|0.054239|1.885776|0.051236|2.891788|1.675395|1.655285|1.490773|1.374611|1.384958|1.516297|2.666161|2.280614|1.183095|0.213622|0.213497|0.173704|0.500000| |6.783717|8.768649|17.522595|6.801313|5.472382|7.407449|3.401684|3.228716|2.646063|2.348949|2.415592|2.835699|2.072339|0.054233|2.012921|1.792814|1.694183|1.885962|0.054908|1.809379|0.047960|2.755392|1.639003|1.661055|1.507880|1.373863|1.360563|1.472062|2.542024|2.224584|1.162865|0.168054|0.138948|0.200351|0.173531|0.500000| |5.482629|8.704544|17.558216|6.676809|6.663967|8.094694|3.833882|3.883070|3.089944|2.621345|2.608008|3.036466|2.180822|0.057378|2.052598|1.821976|1.753140|1.989428|0.057711|1.951935|0.051746|3.046491|1.760864|1.787243|1.612638|1.461796|1.446483|1.570832|2.703664|2.354010|1.226537|0.141820|0.122339|0.138991|0.213533|0.301566|0.500000| |7.008592|8.779572|17.544957|5.449761|4.619791|6.217589|2.959020|2.918731|2.432349|2.140226|2.157809|2.476065|1.864736|0.049642|1.788146|1.605649|1.537507|1.707692|0.049108|1.671095|0.044768|2.546261|1.522954|1.538121|1.405842|1.290247|1.280553|1.379970|2.393523|2.106328|1.104788|0.211595|0.142237|0.172157|0.212019|0.301609|0.302677|0.500000| |6.840570|8.808672|6.818228|17.521617|8.927279|12.992586|4.895579|4.032903|3.148122|2.867407|3.142001|4.020750|2.643544|0.068833|2.604244|2.230087|2.041809|2.285932|0.065880|2.130977|0.056762|3.227826|1.866854|1.848192|1.644532|1.501284|1.509995|1.666151|2.913376|2.464288|1.270832|0.139804|0.169114|0.202446|0.173856|0.203536|0.165755|0.140105|0.500000| |7.114986|8.843779|5.470146|17.542967|8.999617|13.489320|4.987193|4.069153|3.167679|2.891224|3.182759|4.096414|2.682815|0.072101|2.598245|2.205857|2.027745|2.269272|0.063655|2.146817|0.058409|3.242917|1.857402|1.804113|1.601542|1.477575|1.504921|1.672498|2.969324|2.473227|1.269904|0.143681|0.215127|0.174672|0.212452|0.140323|0.137458|0.122993|0.303660|0.500000| |4.575068|6.831439|5.532394|8.836910|17.513296|16.531073|7.067041|6.763484|4.583329|3.728076|3.787203|4.769850|2.962290|0.079348|2.666831|2.267726|2.172747|2.544387|0.071701|2.511656|0.067692|4.026973|2.152206|2.107517|1.844222|1.675963|1.696632|1.898694|3.324620|2.750002|1.403904|0.108972|0.122604|0.111590|0.208581|0.130135|0.172816|0.123790|0.173979|0.211758|0.500000| |4.424026|6.596869|6.627126|8.789932|17.554724|16.583782|7.149021|6.816648|4.624799|3.762084|3.821939|4.820409|2.975094|0.076538|2.731980|2.337335|2.227727|2.617399|0.076444|2.527182|0.066150|4.067614|2.196461|2.206609|1.931184|1.727724|1.721648|1.911994|3.285151|2.763813|1.417062|0.105206|0.110684|0.116531|0.165949|0.170292|0.226777|0.136216|0.214135|0.174461|0.301131|0.500000| |3.020450|3.941401|3.864320|4.652187|7.374733|12.412477|8.877514|17.757432|8.956942|5.636373|4.943486|5.646434|3.555683|0.092435|2.987078|2.553374|2.548257|3.161497|0.091024|3.247674|0.084523|5.714282|2.746210|2.739844|2.328737|2.055383|2.056612|2.328644|3.966720|3.250073|1.642527|0.075906|0.080301|0.078673|0.112820|0.098795|0.127953|0.091574|0.114968|0.115507|0.225539|0.225232|0.500000| |2.186937|2.626020|2.610911|2.975573|3.899401|7.439851|5.660751|8.939786|17.693562|8.950872|5.649820|4.986513|4.140791|0.107501|3.208601|2.835950|3.046117|4.034972|0.115707|4.673747|0.116588|9.903550|3.910014|3.941569|3.176483|2.711458|2.700037|3.132667|5.144812|4.120667|2.040730|0.056307|0.059198|0.058230|0.074618|0.069277|0.082234|0.065097|0.077895|0.078095|0.113194|0.114152|0.217907|0.500000| |2.722593|3.108880|2.791967|4.122465|4.881958|13.541210|8.991773|5.686488|4.989415|5.623993|8.920691|17.729655|6.834497|0.163539|6.568700|4.528683|3.833896|4.596685|0.126259|3.827760|0.101506|5.642709|2.984946|2.766250|2.313772|2.101656|2.189940|2.569885|4.585319|3.503027|1.734196|0.065917|0.077063|0.075316|0.082503|0.077742|0.080027|0.067146|0.116024|0.118868|0.120305|0.121310|0.124488|0.108114|0.500000| |2.070552|2.247994|2.084873|2.743932|3.004901|6.848222|4.296923|3.508193|3.527282|4.330689|6.238619|6.159529|8.280108|0.190730|17.728118|8.935212|5.609888|5.636047|0.146942|4.051046|0.108408|5.138142|3.218633|2.887958|2.439291|2.267293|2.413540|2.855825|5.212716|3.896558|1.909848|0.051546|0.058733|0.058240|0.059909|0.058925|0.059095|0.051828|0.078978|0.078887|0.077072|0.078923|0.082109|0.082639|0.214278|0.500000| |1.630729|1.744846|1.664195|2.027396|2.190038|4.619168|2.878155|2.592667|2.749316|3.357539|4.073791|3.619513|5.658501|0.140067|8.942545|17.712782|8.325207|5.652962|0.146532|3.977120|0.105819|4.538161|3.481288|3.093206|2.695138|2.582268|2.792042|3.253729|5.961640|4.558920|2.223748|0.041518|0.045864|0.045990|0.046841|0.047177|0.047318|0.042229|0.058238|0.057284|0.057396|0.059376|0.062988|0.068233|0.107833|0.206570|0.500000| |1.506347|1.639474|1.595107|1.870053|2.080289|4.277942|2.779856|2.684090|3.054361|3.872592|4.179131|3.365993|5.682757|0.138725|5.926089|8.704611|17.563768|8.680232|0.222451|6.036765|0.147057|5.970876|5.935277|5.001813|4.196966|3.999172|4.430016|5.439102|9.117786|6.716196|3.104317|0.038773|0.041886|0.042051|0.044529|0.044840|0.046215|0.040687|0.052896|0.051840|0.055493|0.057699|0.065227|0.078219|0.091129|0.126034|0.201683|0.500000| |1.524149|1.655820|1.584493|1.893769|2.107544|4.369650|2.849461|2.729462|3.108204|4.013423|4.436174|3.511509|6.619965|0.188246|6.452880|8.814229|17.499876|8.700312|0.174456|6.651169|0.192817|6.161143|5.691063|4.282591|3.580739|3.568199|4.260626|5.662207|11.532669|6.821105|3.052144|0.039187|0.042839|0.042183|0.045419|0.044073|0.045764|0.040473|0.052823|0.053345|0.057049|0.057293|0.065930|0.078888|0.095653|0.134367|0.190740|0.302346|0.500000| |1.789659|2.052991|2.007452|2.318522|2.814780|5.609043|4.061207|4.829880|7.395441|9.426846|5.853434|4.332142|5.135506|0.138699|3.685735|3.416064|4.072266|5.787679|0.151211|9.222567|0.218444|26.002864|7.050882|6.174212|4.446703|3.792575|3.970081|5.079809|8.047866|5.762866|2.699502|0.046299|0.049314|0.048236|0.057877|0.054215|0.060771|0.050953|0.062079|0.063042|0.079917|0.079078|0.114431|0.219044|0.099091|0.088833|0.079767|0.102962|0.108148|0.500000| |1.597263|1.800284|1.812800|2.012263|2.353123|4.626074|3.152814|3.482029|4.475987|5.308653|4.301470|3.413487|4.236572|0.103786|3.495400|3.544324|4.420042|5.773778|0.188802|6.982240|0.142154|10.049373|8.943069|17.753278|8.942876|5.641157|4.969960|5.680517|7.533697|6.528484|3.130978|0.041517|0.043471|0.044002|0.049481|0.050339|0.054473|0.046234|0.055860|0.053845|0.063956|0.068342|0.086072|0.127933|0.083109|0.083299|0.084981|0.127844|0.108361|0.183579|0.500000| |1.334718|1.476135|1.499095|1.608192|1.819455|3.472761|2.244459|2.427142|2.881563|3.167310|2.781993|2.373705|2.841335|0.073263|2.542799|2.686667|3.264117|3.594163|0.108636|4.074489|0.096727|5.331640|5.624007|8.943433|17.722368|8.917600|5.670369|4.964833|6.524196|7.425240|3.883695|0.035136|0.036318|0.036885|0.040642|0.041749|0.044607|0.038903|0.044780|0.043182|0.049745|0.052744|0.062787|0.083996|0.060344|0.062568|0.068210|0.100057|0.084695|0.107697|0.215163|0.500000| |1.181143|1.288278|1.291549|1.396014|1.552952|2.965911|1.885674|1.995779|2.317691|2.573220|2.344182|2.016982|2.498558|0.067165|2.282257|2.477171|3.052550|3.101443|0.087014|3.531160|0.090901|4.276304|4.917571|5.650702|8.901335|17.753531|8.917498|5.625265|7.513435|12.415445|7.375113|0.031205|0.032442|0.032575|0.035666|0.035827|0.037987|0.033770|0.038712|0.038024|0.042817|0.044194|0.051780|0.066531|0.052354|0.056286|0.064173|0.094109|0.084373|0.087918|0.124227|0.215553|0.500000| |1.281025|1.391427|1.349660|1.536087|1.709373|3.366449|2.165406|2.220689|2.588011|3.071717|2.928595|2.428927|3.429494|0.101551|3.034489|3.353821|4.450039|4.199979|0.100419|5.050669|0.160209|5.163447|6.048111|4.458344|4.231781|5.102575|8.062303|10.096589|35.674237|16.301584|5.591421|0.033533|0.035854|0.035061|0.038839|0.037079|0.039301|0.035069|0.042111|0.042931|0.047630|0.047020|0.055951|0.070945|0.063791|0.072503|0.084218|0.122688|0.148583|0.104592|0.101325|0.095208|0.119220|0.500000| |1.084448|1.173463|1.165662|1.263326|1.392079|2.646804|1.663305|1.747982|1.998952|2.199732|2.034557|1.774437|2.185028|0.060923|2.006841|2.165692|2.613813|2.589687|0.069556|2.963558|0.081905|3.571461|3.781349|3.739147|4.552703|6.686946|7.039874|4.772063|7.466546|16.460170|17.566977|0.028761|0.029994|0.029774|0.032719|0.032138|0.034077|0.030667|0.034791|0.034748|0.038771|0.039133|0.045656|0.057218|0.046526|0.050079|0.056722|0.077523|0.076026|0.075048|0.086639|0.112184|0.221631|0.131652|0.500000| |1.080689|1.164303|1.155726|1.260226|1.380604|2.645208|1.656188|1.712763|1.941135|2.165950|2.051908|1.790393|2.254741|0.062146|2.126003|2.359987|2.870904|2.715555|0.073440|2.962962|0.080669|3.474118|3.775534|3.733855|4.548860|6.685550|7.034760|4.766622|7.463341|16.460853|17.567344|0.028578|0.029901|0.029841|0.032247|0.032071|0.033636|0.030330|0.034975|0.034694|0.038090|0.038794|0.044437|0.054593|0.047444|0.052811|0.062749|0.088430|0.083239|0.070642|0.086468|0.112114|0.221963|0.131418|0.298862|0.500000| |1.051248|1.129579|1.113691|1.219389|1.332552|2.548762|1.590533|1.643524|1.855423|2.062099|1.958102|1.715931|2.152669|0.060854|2.016012|2.210004|2.655347|2.519513|0.066364|2.796067|0.079419|3.284783|3.407122|3.184484|3.602435|4.875560|5.860158|4.424134|7.710268|16.977353|17.644546|0.027844|0.029225|0.028904|0.031461|0.030742|0.032342|0.029303|0.033634|0.033781|0.037048|0.037154|0.042745|0.052199|0.045575|0.050382|0.058674|0.078608|0.079591|0.067850|0.075055|0.088489|0.144695|0.146384|0.299829|0.299857|0.500000| 1203.539087 -7802.450558 3067.568257 -166.677695 -3698.020910 2493.304551 -1204.716359 2.000978 408A400000000008 43E9B6F1F52A0763 43702279B2ED31D0 41ABE379FFFFFFFF BCD2000000000000 42F55CD248D3D6A1