Version2.4 2021-05-06T17:56:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 08-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)C)OC[C@@H](CNc2ccc(cc2)C(C)C)O C32230503 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)C)OC[C@@H](CNc2ccc(cc2)C(C)C)O C01[X(C20H27N1O2)] 144 C1 399 O[C@@H](COc1ccc(cc1C)C)CNc1ccc(cc1)C(C)C O[C@@H](COc1ccc(cc1C)C)CNc1ccc(cc1)C(C)C CC(C)c1ccc(NC[C@@H](O)COc2ccc(C)cc2C)cc1 InChIKey=YJCHYHNKICADST-LJQANCHMSA-N InChI=1S/C20H27NO2/c1-14(2)17-6-8-18(9-7-17)21-12-19(22)13-23-20-10-5-15(3)11-16(20)4/h5-11,14,19,21-22H,12-13H2,1-4H3/t19-/m1/s1 InChI=1/C20H27NO2/c1-14(2)17-6-8-18(9-7-17)21-12-19(22)13-23-20-10-5-15(3)11-16(20)4/h5-11,14,19,21-22H,12-13H2,1-4H3/t19-/m1/s1 Cc1ccc(c(c1)C)OC[C@@H](CNc2ccc(cc2)C(C)C)O C01[X(C20H27N1O2)] 144 C01 399 O[C@@H](COc1ccc(cc1C)C)CNc1ccc(cc1)C(C)C O[C@@H](CO[C]1[CH][CH][C]([CH][C]1C)C)CN[C]1[CH][CH][C]([CH][CH]1)C(C)C C[C]1[CH][CH][C](OC[C@H](O)CN[C]2[CH][CH][C]([CH][CH]2)C(C)C)[C](C)[CH]1 InChIKey=YJCHYHNKICADST-LJQANCHMSA-N InChI=1S/C20H27NO2/c1-14(2)17-6-8-18(9-7-17)21-12-19(22)13-23-20-10-5-15(3)11-16(20)4/h5-11,14,19,21-22H,12-13H2,1-4H3/t19-/m1/s1 InChI=1/C20H27NO2/c1-14(2)17-6-8-18(9-7-17)21-12-19(22)13-23-20-10-5-15(3)11-16(20)4/h5-11,14,19,21-22H,12-13H2,1-4H3/t19-/m1/s1 1759.3656044212 -977.2510842 1-A 17577.4602 85 314 399 |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| -20.58964 -20.57201 -15.55865 -11.29419 -11.29065 -11.29037 -11.26624 -11.26270 -11.23141 -11.22904 -11.22672 -11.22622 -11.22545 -11.22397 -11.22354 -11.22306 -11.21880 -11.21604 -11.21593 -11.21486 -11.21166 -11.20671 -11.20613 -1.42334 -1.38034 -1.24003 -1.15482 -1.14017 -1.07560 -1.06285 -1.03919 -1.02554 -1.00680 -0.98193 -0.93857 -0.93197 -0.92664 -0.90445 -0.85473 -0.83743 -0.81407 -0.80800 -0.78065 -0.76726 -0.72497 -0.70874 -0.69774 -0.69193 -0.66058 -0.65110 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|1.184657|1.298925|1.401826|1.551466|1.570161|1.429634|1.312869|1.420527|3.078016|1.950881|2.177314|0.059419|2.603966|3.998416|3.708343|3.998998|5.297548|7.511533|6.041724|4.287491|12.410845|36.858105| |1.207458|1.323607|1.434601|1.587311|1.595867|1.447025|1.331563|1.428513|3.117251|1.989355|2.203128|0.058255|2.646461|3.989412|3.708014|3.998283|5.297315|7.510727|6.040899|4.288713|12.410686|7.531767|36.858105| |2.302576|2.807738|3.054499|3.868299|4.679566|3.933346|3.096353|4.113041|12.036534|7.855514|13.558255|0.266558|7.890669|9.276083|4.674691|3.953929|3.098826|2.791407|3.024993|3.806893|2.288542|2.068730|2.147173|73.516695| |17.538606|8.828189|5.873837|4.286358|3.964886|4.584551|6.698215|3.634399|5.529731|2.691027|2.259475|0.062157|1.990769|2.399576|1.583585|1.443395|1.320391|1.300290|1.400974|1.552295|1.183735|1.147616|1.158980|3.834947|0.500000| |17.538146|8.827803|5.873570|4.286257|3.965085|4.584617|6.697718|3.634106|5.529590|2.697914|2.266620|0.061100|1.993719|2.403552|1.587608|1.452310|1.328068|1.304220|1.400598|1.550366|1.187428|1.141070|1.170424|3.947842|0.302300|0.500000| |17.573682|8.840764|7.225108|4.728963|3.954286|4.150380|5.561681|3.208355|5.494192|2.778110|2.288931|0.061477|2.051671|2.441446|1.622407|1.469333|1.349198|1.339378|1.453229|1.608801|1.220263|1.179434|1.205555|3.869168|0.301938|0.301929|0.500000| |6.957495|8.941728|17.702735|8.938396|5.660379|4.937462|5.670709|3.549488|7.454508|3.911628|2.982242|0.077838|2.666037|3.036488|1.991773|1.757750|1.597419|1.595625|1.766131|1.994081|1.432827|1.378447|1.415676|4.846820|0.151524|0.151499|0.220692|0.500000| |4.090297|5.645076|8.936603|17.753407|8.900083|5.614722|4.984265|4.088373|12.515199|7.440624|4.680827|0.115519|4.037082|4.234710|2.669982|2.264141|2.004619|1.995283|2.260107|2.659944|1.742411|1.658642|1.705090|7.018925|0.099523|0.099500|0.113031|0.217710|0.500000| |7.034917|8.911525|5.687587|4.978430|5.670747|9.007573|17.682821|7.030826|7.622337|3.338037|2.809315|0.078035|2.336174|2.821235|1.810563|1.653256|1.483777|1.433353|1.533861|1.724907|1.287987|1.234781|1.249371|4.926500|0.191113|0.191113|0.140793|0.124481|0.108008|0.500000| |3.325860|4.264665|3.977990|4.616219|6.759718|8.848523|5.857668|17.568152|12.571670|4.802783|4.381476|0.123366|3.249839|3.967202|2.408845|2.198120|1.899132|1.776841|1.885985|2.179030|1.556883|1.463970|1.487320|8.542176|0.087290|0.091062|0.080459|0.090569|0.108451|0.151883|0.500000| |3.815325|4.736302|3.979684|4.180039|5.574052|8.878353|7.257555|17.579281|8.901727|3.666964|3.291609|0.094816|2.610105|3.225032|2.020615|1.861176|1.641728|1.554058|1.645543|1.867774|1.382491|1.317156|1.323723|6.019848|0.104608|0.104824|0.088378|0.090500|0.095972|0.224618|0.300735|0.500000| |3.341515|4.280872|3.979188|4.598772|6.701618|8.849757|5.897515|17.558865|12.346386|4.704063|4.271713|0.130635|3.204912|3.912636|2.376712|2.152760|1.865843|1.757208|1.875949|2.169660|1.541152|1.470991|1.457665|7.458776|0.091664|0.087657|0.080733|0.090594|0.107949|0.153455|0.303631|0.301006|0.500000| |2.904437|3.719663|4.567932|6.735792|7.017207|4.736939|3.792288|4.071603|16.537627|17.534851|8.873479|0.212018|7.049838|6.426052|3.727532|2.981874|2.532433|2.487827|2.881898|3.615329|2.093336|1.986646|1.990121|10.106961|0.075275|0.073243|0.078096|0.113210|0.226275|0.088084|0.111790|0.092411|0.118116|0.500000| |2.939404|3.773458|4.632589|6.835051|7.135709|4.812189|3.849492|4.119321|16.550202|17.491212|8.847178|0.174410|6.816855|6.313264|3.690232|3.007697|2.547696|2.475914|2.824779|3.505346|2.086187|1.929829|2.023547|12.572493|0.073849|0.076394|0.078942|0.114440|0.226692|0.089262|0.121329|0.093605|0.110852|0.300974|0.500000| |2.111701|2.514718|2.886696|3.630575|3.790075|3.049220|2.578430|2.908491|8.518046|6.968855|8.895240|0.215416|17.558250|12.495939|6.781692|4.579868|3.681135|3.635134|4.513326|6.636457|2.850440|2.665857|2.616495|10.154582|0.055704|0.054817|0.057456|0.075459|0.114780|0.063579|0.083235|0.069371|0.085619|0.214071|0.168415|0.500000| |2.113025|2.513821|2.893170|3.634461|3.766630|3.027354|2.568491|2.875715|8.391893|6.967985|8.832217|0.173938|17.405426|12.271882|6.922483|4.788045|3.815709|3.711004|4.508508|6.471557|2.901224|2.588354|2.763798|12.383711|0.054786|0.055741|0.057593|0.075836|0.115433|0.063300|0.085280|0.068768|0.081293|0.176760|0.206026|0.301897|0.500000| |1.839893|2.152940|2.338616|2.816655|3.136543|2.733960|2.296902|2.833246|7.123771|4.829761|7.695174|0.196792|9.373678|26.000871|9.489823|7.529278|4.890510|4.055876|4.326025|5.842831|3.076243|2.698259|2.745691|14.526121|0.048674|0.049187|0.049215|0.060266|0.082486|0.058480|0.086224|0.068541|0.082753|0.119245|0.124256|0.183039|0.204908|0.500000| |1.500214|1.701978|1.820010|2.098067|2.263429|2.051702|1.793206|2.132399|4.775921|3.047312|3.971077|0.108755|4.733921|9.899465|8.903771|17.693034|8.940699|5.616832|4.982698|5.661931|4.081419|3.383250|3.380314|7.384619|0.040057|0.040405|0.040448|0.047840|0.061073|0.046623|0.063740|0.053537|0.061965|0.079786|0.081325|0.114591|0.120509|0.225647|0.500000| |1.290685|1.435679|1.534658|1.727146|1.808060|1.653772|1.485406|1.688509|3.660041|2.311223|2.760746|0.075087|3.285331|5.732260|5.639659|8.992885|17.692404|8.912548|5.688339|4.976395|6.977048|4.993234|4.993232|4.957632|0.034564|0.034825|0.035178|0.041069|0.050571|0.038875|0.049604|0.043165|0.048591|0.062446|0.063176|0.085777|0.089063|0.115708|0.217768|0.500000| |1.433326|1.597845|1.768430|2.003252|1.998232|1.760881|1.599584|1.712207|3.969565|2.647553|2.955781|0.077584|3.870801|5.684708|5.648310|4.983506|5.683582|8.909211|17.699062|9.000690|6.905419|6.267505|6.267824|4.792834|0.038154|0.038056|0.039821|0.048440|0.061215|0.041066|0.049095|0.043354|0.049043|0.075963|0.073882|0.113140|0.111498|0.099220|0.108009|0.124376|0.500000| |1.736454|1.989885|2.249151|2.656373|2.668131|2.262495|2.001791|2.175131|5.515120|3.963363|4.602863|0.116116|7.245397|9.574889|8.870282|5.652887|4.980504|5.627608|8.969914|17.741116|4.077155|3.716892|3.717624|6.841223|0.045913|0.045661|0.047962|0.060759|0.083186|0.050459|0.062508|0.053775|0.062730|0.115812|0.108874|0.230869|0.206323|0.145724|0.123976|0.107959|0.219635|0.500000| |1.179742|1.296479|1.390674|1.542837|1.579882|1.446345|1.321425|1.452766|3.120816|1.966808|2.238211|0.060551|2.651963|4.225101|3.986102|4.835143|7.440470|9.019398|5.605102|4.196220|17.524761|8.956372|8.956428|3.918074|0.031635|0.031792|0.032456|0.037730|0.045479|0.034625|0.042129|0.037437|0.041569|0.054285|0.054432|0.072184|0.073903|0.082197|0.115204|0.230090|0.139812|0.096547|0.500000| |1.112029|1.211584|1.301927|1.429162|1.442958|1.322889|1.222560|1.315095|2.804360|1.758796|1.940246|0.052999|2.272992|3.438736|3.082815|3.330476|4.263207|5.478334|4.569020|3.467216|8.771332|17.533659|6.897610|3.306010|0.029964|0.029826|0.030794|0.035658|0.042265|0.032064|0.037601|0.034058|0.037717|0.049653|0.048502|0.064363|0.063086|0.065474|0.080968|0.117445|0.133413|0.085862|0.215265|0.500000| |1.186592|1.303003|1.400873|1.552689|1.582857|1.446093|1.323843|1.446210|3.116785|1.965039|2.213536|0.061301|2.628628|4.104921|3.778474|4.143509|5.398956|6.889497|5.563820|4.210442|8.760511|17.559471|5.476830|3.725947|0.032041|0.031710|0.032707|0.038100|0.045891|0.034647|0.041333|0.037249|0.041870|0.055665|0.053355|0.075100|0.071018|0.076969|0.098556|0.143623|0.150753|0.100895|0.213645|0.300935|0.500000| |1.220106|1.338240|1.453244|1.609308|1.614813|1.461088|1.344467|1.439439|3.154051|2.014503|2.221804|0.060401|2.683890|4.016416|3.693280|3.751611|4.663548|6.716837|6.458628|4.516265|8.739967|17.541885|6.793680|3.693569|0.032811|0.032529|0.033866|0.039873|0.048130|0.035000|0.041019|0.037003|0.041394|0.057639|0.055452|0.077827|0.074508|0.074017|0.087570|0.116709|0.211653|0.112635|0.173774|0.301787|0.301764|0.500000| |1.226471|1.346357|1.458049|1.615477|1.628536|1.477157|1.357013|1.460610|3.187113|2.033487|2.260282|0.059164|2.704341|4.087880|3.777363|4.141697|5.397950|6.887123|5.561486|4.211678|8.759732|5.476613|17.557810|3.984460|0.032592|0.033141|0.033967|0.039887|0.048131|0.035368|0.042515|0.037578|0.041195|0.055830|0.057970|0.072700|0.079628|0.079451|0.098388|0.143618|0.150729|0.100911|0.213661|0.140933|0.122544|0.139025|0.500000| |1.130981|1.231708|1.328278|1.457271|1.462998|1.336743|1.237737|1.321471|2.834177|1.787065|1.958589|0.052161|2.301322|3.432934|3.082598|3.329948|4.262864|5.477920|4.568802|3.467923|8.770963|6.898105|17.533900|3.406986|0.030228|0.030508|0.031400|0.036496|0.043262|0.032397|0.038115|0.034206|0.037423|0.049724|0.050421|0.063451|0.066328|0.066353|0.080912|0.117435|0.133427|0.085876|0.215236|0.207612|0.140933|0.168969|0.300954|0.500000| |1.246250|1.366576|1.491616|1.651353|1.644171|1.480571|1.365533|1.448179|3.198382|2.059019|2.250632|0.059129|2.732814|4.007154|3.693237|3.751272|4.663721|6.716831|6.458279|4.518174|8.739814|6.792976|17.541545|3.841834|0.033172|0.033454|0.034708|0.041101|0.049678|0.035452|0.041717|0.037201|0.040994|0.057757|0.058492|0.076175|0.080253|0.075348|0.087506|0.116715|0.211690|0.112672|0.173773|0.168924|0.139029|0.200232|0.301731|0.301801|0.500000| 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