Version2.4 2021-05-21T21:43:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)Oc2ccc(cc2)CCN3C[C@H](CC3=O)C(=O)[O-])C(C)(C)C C11861639 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)Oc2ccc(cc2)CCN3C[C@H](CC3=O)C(=O)[O-])C(C)(C)C C01[X(C24H28N1O4)] 165 C1 491 [O-]C(=O)[C@H]1CC(=O)N(C1)CCc1ccc(cc1)Oc1cc(C)ccc1C(C)(C)C [O-]C(=O)[C@H]1CC(=O)N(C1)CCc1ccc(cc1)Oc1cc(C)ccc1C(C)(C)C Cc1ccc(c(Oc2ccc(CCN3C[C@H](CC3=O)C([O-])=O)cc2)c1)C(C)(C)C InChIKey=SXWMMULYYGKDAO-SFHVURJKSA-M InChI=1S/C24H29NO4/c1-16-5-10-20(24(2,3)4)21(13-16)29-19-8-6-17(7-9-19)11-12-25-15-18(23(27)28)14-22(25)26/h5-10,13,18H,11-12,14-15H2,1-4H3,(H,27,28)/p-1/t18-/m0/s1 InChI=1/C24H29NO4/c1-16-5-10-20(24(2,3)4)21(13-16)29-19-8-6-17(7-9-19)11-12-25-15-18(23(27)28)14-22(25)26/h5-10,13,18H,11-12,14-15H2,1-4H3,(H,27,28)/p-1/t18-/m0/s1/fC24H28NO4/q-1 Cc1ccc(c(c1)Oc2ccc(cc2)CCN3C[C@H](CC3=O)C(=O)[O-])C(C)(C)C C01[X(C24H28N1O4)] 165 C01 491 [O-]C(=O)[C@H]1CC(=O)N(C1)CCc1ccc(cc1)Oc1cc(C)ccc1C(C)(C)C O=C1C[C@@H](CN1CC[C]1[CH][CH][C]([CH][CH]1)O[C]1[CH][C]([CH][CH][C]1C(C)(C)C)C)[C]([O])=O C[C]1[CH][CH][C]([C]([CH]1)O[C]2[CH][CH][C]([CH][CH]2)CCN3C[C@H](CC3=O)C([O])=O)C(C)(C)C InChIKey=IKJABIFJMIUJBC-SFHVURJKSA-N InChI=1S/C24H28NO4/c1-16-5-10-20(24(2,3)4)21(13-16)29-19-8-6-17(7-9-19)11-12-25-15-18(23(27)28)14-22(25)26/h5-10,13,18H,11-12,14-15H2,1-4H3/t18-/m0/s1 InChI=1/C24H28NO4/c1-16-5-10-20(24(2,3)4)21(13-16)29-19-8-6-17(7-9-19)11-12-25-15-18(23(27)28)14-22(25)26/h5-10,13,18H,11-12,14-15H2,1-4H3/t18-/m0/s1 2556.5830997267 -1279.1139435 1-A 23456.2662 106 385 491 |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|A|A|A|A| -20.54153 -20.40223 -20.29807 -20.29629 -15.46536 -11.24857 -11.23422 -11.21819 -11.19394 -11.19159 -11.18322 -11.18058 -11.17666 -11.17271 -11.17257 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|3.525201|4.136920|3.518517|3.624104|4.473812|6.115231|5.674547|14.128306|13.758258|7.942737|6.894347|7.866642|13.773400|36.858105| |2.438764|2.518887|2.190754|2.164052|2.426820|2.915037|2.987588|5.967152|4.427055|4.995677|7.522721|12.594361|7.543157|5.005639|36.858105| |2.083071|2.177706|1.948146|1.960728|2.204912|2.566234|2.542750|5.297710|3.750503|4.114502|5.559677|7.508343|5.758745|4.198292|12.393002|36.858105| |1.858125|1.908440|1.721411|1.720078|1.898146|2.165591|2.171217|4.338823|2.942452|3.189096|4.061562|4.997110|4.156670|3.237463|7.706520|13.250557|53.358707| |1.698574|1.735465|1.575470|1.574105|1.726230|1.949045|1.954193|3.877919|2.568027|2.843915|3.545954|3.977647|3.297276|2.711733|5.505731|7.452095|17.761295|36.858105| |1.568041|1.582643|1.443682|1.433206|1.550597|1.731287|1.751633|3.374676|2.192039|2.369819|2.850010|3.195700|2.783909|2.332466|4.228340|5.084598|11.020095|12.407294|36.858105| |1.606465|1.604031|1.454769|1.432186|1.539993|1.725427|1.767069|3.332969|2.165498|2.351222|2.835001|3.163187|2.737816|2.295598|4.208645|4.614337|9.155133|8.920359|17.499358|0.500000| |1.577489|1.595226|1.459274|1.450233|1.567243|1.743969|1.761327|3.386629|2.198716|2.311007|2.741388|3.188823|2.898610|2.404972|4.183105|5.147211|11.183193|7.901560|12.443704|0.247018|36.858105| |1.772969|1.807399|1.639916|1.632642|1.782230|2.009776|2.025531|3.951076|2.628529|2.745587|3.339045|4.123996|3.735002|2.957078|5.787718|7.809318|19.171997|8.078610|7.905408|0.183227|12.588081|36.858105| |1.844796|1.883689|1.709858|1.701128|1.854468|2.089417|2.107648|4.082268|2.715573|2.746685|3.271010|4.168448|4.037493|3.161172|5.517878|6.791748|11.442861|5.423909|5.319760|0.133865|7.782749|15.761667|73.516695| |1.400652|1.415076|1.303908|1.299418|1.399965|1.543588|1.552584|2.994212|1.906418|2.057175|2.404723|2.599573|2.305992|1.994965|3.215796|3.777379|6.982506|7.388701|12.268780|0.247479|7.262565|5.026754|6.860575|36.858105| |1.313727|1.324902|1.227626|1.223499|1.311426|1.434795|1.442619|2.762424|1.741783|1.851095|2.126384|2.307430|2.098833|1.833611|2.789464|3.231464|5.754593|5.282918|8.063454|0.182873|6.730087|4.490076|6.446419|15.487361|73.516695| |1.385559|1.402744|1.293719|1.291735|1.394076|1.536454|1.541370|2.989845|1.896530|2.075728|2.422372|2.546856|2.229069|1.950406|3.090120|3.576031|6.207469|6.829065|8.134011|0.191830|5.187662|4.142964|5.843612|15.437558|15.141404|73.516695| |3.229590|4.340988|4.935434|7.431848|12.341395|7.359440|4.931774|11.816886|4.546496|3.684731|2.945759|2.747641|3.071909|3.939660|2.259950|2.120587|2.490073|1.673125|1.499435|0.040984|1.516865|1.716952|3.166295|1.365816|2.280176|2.423890|36.858105| |2.878491|3.699406|4.493065|6.670663|7.470467|4.906566|3.824712|7.731423|3.338382|2.845949|2.381508|2.255858|2.489950|3.036100|1.917010|1.817171|2.177201|1.476173|1.340166|0.036677|1.358236|1.517920|2.799421|1.232128|2.071469|2.185487|12.377696|36.858105| |2.883896|3.703112|3.974106|5.263810|7.508966|6.057112|4.296139|11.251070|4.706678|3.676308|3.019258|2.917281|3.379092|4.394351|2.395423|2.291420|2.666767|1.767246|1.579660|0.042810|1.617738|1.849537|3.448398|1.433044|2.398690|2.526498|12.352414|7.692862|36.858105| |2.887614|3.708467|3.982580|5.279906|7.515695|6.047356|4.299308|11.288319|4.448540|3.886121|3.050498|2.733620|2.924889|3.632251|2.254625|2.133063|2.501511|1.704359|1.513800|0.041296|1.511512|1.700605|3.089749|1.387915|2.304404|2.486979|12.352880|7.689817|7.537786|36.858105| |17.543876|8.841359|5.862882|4.296143|3.929926|4.607736|6.753928|6.648802|3.637867|3.433932|3.064850|2.895184|3.023056|3.370623|2.486225|2.103871|2.561407|1.736137|1.598924|0.045748|1.591187|1.780073|3.257397|1.429535|2.372757|2.527366|2.992979|2.654832|2.662379|2.786898|0.500000| |17.544064|8.843166|5.886710|4.304125|3.929807|4.598330|6.716717|6.616441|3.708910|3.309731|3.023379|3.022616|3.327108|3.718682|2.599294|2.194298|2.668695|1.773933|1.645386|0.046972|1.668425|1.886467|3.521547|1.458114|2.434883|2.547051|2.992308|2.657667|2.782613|2.661344|0.302405|0.500000| |17.573691|8.843087|7.221570|4.734065|3.916159|4.168734|5.578312|5.857353|3.096133|2.815345|2.529358|2.460127|2.648358|2.979913|2.146665|1.866165|2.293543|1.551176|1.444334|0.041086|1.455192|1.619706|2.995461|1.300343|2.179764|2.286647|2.985169|2.769872|2.655085|2.661759|0.301577|0.301559|0.500000| |6.939584|8.923072|17.703349|8.927095|5.602472|4.972864|5.671339|6.519958|3.151817|2.756352|2.386993|2.298427|2.522353|2.969133|1.977137|1.770434|2.157211|1.459172|1.349246|0.037855|1.364721|1.520504|2.817091|1.224921|2.058950|2.159231|4.055570|3.972041|3.365733|3.372550|0.150742|0.151730|0.219961|0.500000| |4.109816|5.683282|9.034800|17.776864|8.942698|5.689816|5.007699|7.547109|3.345908|2.846367|2.396547|2.284031|2.530106|3.076903|1.941525|1.785212|2.152923|1.456105|1.333499|0.036945|1.350959|1.509278|2.793549|1.217618|2.046913|2.152637|6.907206|7.831655|4.933617|4.950757|0.099845|0.100089|0.113502|0.219739|0.500000| |7.043725|8.916908|5.686594|5.004510|5.605453|8.976488|17.745829|12.957063|7.588166|6.257657|4.956728|4.557226|5.034703|6.400883|3.467731|2.838713|3.267396|2.146952|1.912048|0.053914|1.913663|2.219346|4.091568|1.676339|2.751259|2.957044|4.044515|3.204395|3.721195|3.723875|0.192768|0.190595|0.140916|0.124398|0.108489|0.500000| |3.231169|3.730649|3.216922|3.331855|4.094395|5.416319|4.992631|13.103408|8.967052|17.724262|8.861910|5.607063|4.964570|5.657562|4.069925|3.494780|3.838937|2.602011|2.187635|0.060441|2.105701|2.439548|4.288680|1.935409|3.099463|3.513542|3.725293|2.891388|3.542639|4.169327|0.094448|0.086597|0.076764|0.076257|0.079661|0.156766|0.500000| |2.679090|2.846762|2.454267|2.451711|2.821202|3.494363|3.514103|7.529719|5.668531|8.945602|17.701398|8.922553|5.666045|4.961887|6.972370|5.388160|5.615640|3.800689|2.997916|0.083459|2.780067|3.299691|5.548617|2.546189|3.942179|4.649783|2.616184|2.163017|2.640737|2.764802|0.078603|0.075553|0.064660|0.060501|0.060354|0.115009|0.214560|0.500000| |2.865511|3.071515|2.668825|2.660975|3.030293|3.692197|3.721063|7.491431|5.664656|4.962882|5.670169|8.916417|17.703396|8.951879|7.017681|5.737553|5.875694|3.310628|2.868020|0.078073|3.100145|4.100457|8.370225|2.350836|3.847882|3.965850|2.776659|2.311812|3.100718|2.601140|0.076931|0.087273|0.069386|0.065779|0.065452|0.117158|0.107703|0.124364|0.500000| |3.569468|4.276431|3.745426|3.916284|4.816372|6.238174|5.631955|12.874371|8.933007|5.654787|4.963455|5.607984|8.889342|17.721909|4.081303|3.587578|3.921519|2.429059|2.136785|0.058329|2.236015|2.716292|5.260132|1.846339|3.054482|3.190855|4.231875|3.275114|4.971103|3.660856|0.091488|0.105538|0.084939|0.087606|0.092506|0.161989|0.124573|0.107682|0.215015|0.500000| |2.462609|2.498281|2.167294|2.115271|2.334627|2.781163|2.907559|5.511995|3.979753|4.219157|5.691191|8.897656|7.069851|4.704456|17.574035|8.923262|9.679269|4.977934|4.187390|0.118721|4.381806|6.229881|11.413049|3.139616|4.946376|5.219157|2.154242|1.847732|2.288263|2.109631|0.069163|0.074327|0.060393|0.054723|0.052823|0.093610|0.097122|0.144570|0.210478|0.111322|0.500000| |2.378733|2.420055|2.100582|2.059038|2.286049|2.731927|2.837118|5.513046|3.974855|4.722998|7.156467|8.894834|5.636154|4.195700|17.546799|8.846754|9.550883|5.821348|4.420005|0.127316|4.059904|5.163668|8.243342|3.369648|5.085050|5.893196|2.122666|1.814833|2.203581|2.146853|0.068601|0.069840|0.058319|0.052971|0.051446|0.091893|0.111884|0.215842|0.142845|0.096544|0.303074|0.500000| |2.018601|2.132323|1.921204|1.953332|2.216092|2.568730|2.501886|5.401492|3.789615|4.326405|5.844659|6.837559|5.136667|4.016922|8.810973|17.548403|12.581068|7.194368|4.664072|0.116200|4.417693|5.841704|8.973093|3.692719|5.543449|6.495988|2.160392|1.844330|2.324717|2.218056|0.056935|0.058230|0.050332|0.048397|0.049516|0.076949|0.104232|0.165787|0.133439|0.094649|0.174268|0.211963|0.500000| |2.078528|2.196083|1.980816|2.010284|2.271586|2.624600|2.564318|5.434870|3.823412|3.956912|4.998252|6.912018|6.225437|4.498233|8.852599|17.597956|12.588776|5.686292|4.350302|0.108768|4.786102|7.410728|13.440650|3.369039|5.325628|5.585510|2.203755|1.886305|2.436379|2.186337|0.057506|0.061039|0.051860|0.049929|0.050951|0.078422|0.092505|0.126836|0.185519|0.109333|0.213736|0.173940|0.302149|0.500000| |1.762836|1.793520|1.617770|1.609163|1.763928|2.005424|2.025059|3.990342|2.653316|3.021555|3.844049|4.150192|3.309624|2.740489|5.734946|6.771498|12.309360|17.585721|8.690926|0.226373|5.754198|5.990297|7.946139|6.163070|7.969068|11.430012|1.698174|1.493768|1.771684|1.742996|0.050543|0.050942|0.044565|0.041570|0.041209|0.062312|0.077523|0.119740|0.089745|0.067345|0.138507|0.188175|0.192603|0.139138|0.500000| |1.610354|1.660299|1.521120|1.533591|1.688783|1.890151|1.869429|3.785909|2.476661|2.737670|3.333651|3.628580|3.067243|2.585193|4.646693|6.494513|12.307042|17.556453|8.736759|0.176115|6.428936|6.388557|8.300147|7.158689|9.272988|12.765216|1.657966|1.465784|1.758302|1.702144|0.045609|0.046379|0.041002|0.039135|0.039583|0.056447|0.070395|0.099197|0.084799|0.064698|0.114716|0.132392|0.196657|0.147542|0.302609|0.500000| |1.549179|1.552127|1.419938|1.402267|1.502477|1.666196|1.697331|3.195000|2.058641|2.142996|2.508844|2.910824|2.697427|2.258952|3.731970|4.248074|8.197762|5.715973|8.613117|0.221423|17.608129|8.857214|12.405720|6.017121|10.905506|7.867440|1.446470|1.302949|1.536994|1.432190|0.043353|0.045739|0.039852|0.037071|0.036346|0.051172|0.054396|0.070256|0.080941|0.058947|0.112811|0.101284|0.101454|0.112086|0.129359|0.132490|0.500000| |1.480049|1.506059|1.389941|1.390528|1.503834|1.657815|1.658227|3.222884|2.068381|2.156049|2.509670|2.875858|2.666570|2.255212|3.599287|4.526805|8.885357|6.486961|8.787002|0.175735|17.553644|8.947928|11.773171|7.014506|12.915622|8.915564|1.470017|1.322546|1.576545|1.466538|0.041307|0.043287|0.038098|0.036166|0.036163|0.049559|0.054918|0.070355|0.079136|0.058827|0.102501|0.095795|0.112662|0.122593|0.133656|0.169543|0.303761|0.500000| |2.915779|3.715190|4.636615|6.766342|6.730666|4.562030|3.712138|7.013556|3.133778|2.646912|2.255736|2.179177|2.438269|2.956855|1.865811|1.766761|2.127840|1.436087|1.312713|0.035967|1.339504|1.497163|2.781098|1.205061|2.034099|2.127021|8.689178|17.551475|6.976014|5.520641|0.073198|0.075581|0.078998|0.116737|0.237813|0.086308|0.073290|0.056754|0.063864|0.090807|0.050504|0.048856|0.049325|0.051224|0.040200|0.039477|0.035855|0.036241|0.500000| |2.483021|3.077943|3.580166|4.842384|5.471795|4.041282|3.222281|6.808992|3.039992|2.642641|2.242264|2.128401|2.330026|2.789496|1.827846|1.758900|2.115159|1.440166|1.307632|0.035627|1.325375|1.475326|2.714280|1.208925|2.036181|2.147296|8.843871|17.554687|7.120275|7.111926|0.064487|0.064533|0.066497|0.090054|0.151384|0.077554|0.074756|0.057026|0.060441|0.082915|0.048774|0.048070|0.049883|0.050855|0.040344|0.039985|0.035236|0.036044|0.302470|0.500000| |2.916685|3.716216|4.641445|6.781161|6.728095|4.556486|3.711296|7.017730|3.076806|2.698051|2.264337|2.122285|2.302104|2.761216|1.816760|1.712841|2.066058|1.411792|1.285418|0.035321|1.295167|1.438236|2.637943|1.185847|1.992747|2.110292|8.688537|17.552336|5.521823|6.977471|0.075440|0.073300|0.079108|0.116886|0.239143|0.086296|0.077560|0.057813|0.059255|0.081066|0.048644|0.048278|0.048364|0.048914|0.039891|0.038887|0.034587|0.034965|0.300590|0.302527|0.500000| |2.915042|3.705690|3.750488|4.667719|6.748815|6.526458|4.548971|14.273727|5.984806|4.427337|3.562162|3.443483|4.070804|5.550044|2.747569|2.628300|2.994129|1.962810|1.732887|0.046790|1.775487|2.056586|3.837736|1.559288|2.595714|2.747308|8.698430|5.533653|17.644569|6.834390|0.075589|0.079217|0.073088|0.087540|0.116249|0.113232|0.114908|0.084503|0.101322|0.173357|0.072043|0.069270|0.074351|0.078232|0.054613|0.054247|0.046540|0.047944|0.140968|0.144555|0.122405|0.500000| |2.485027|3.077583|3.308754|4.232948|5.473516|4.576534|3.472512|8.707859|3.903200|3.222118|2.716623|2.625995|2.972754|3.679344|2.206335|2.155287|2.532631|1.692296|1.516162|0.040890|1.551988|1.759988|3.267372|1.387420|2.329534|2.450971|8.783696|7.155880|17.527752|6.890519|0.064533|0.066737|0.064464|0.080496|0.115849|0.085964|0.087535|0.067249|0.076800|0.112404|0.058397|0.056642|0.061245|0.063746|0.046939|0.047183|0.040884|0.042330|0.176502|0.220420|0.144147|0.302017|0.500000| |2.950272|3.764749|4.108953|5.355273|6.879719|5.563566|4.208820|9.544092|4.267011|3.322594|2.810846|2.795988|3.311232|4.261708|2.324720|2.216234|2.601327|1.713187|1.546530|0.042001|1.598601|1.828618|3.447275|1.399872|2.355438|2.452292|8.753729|6.960310|17.536364|5.477679|0.074061|0.080198|0.076139|0.097835|0.141838|0.100794|0.087283|0.068260|0.086734|0.141612|0.062753|0.059098|0.061491|0.065953|0.047468|0.047095|0.042460|0.043272|0.208094|0.173023|0.141081|0.301265|0.301428|0.500000| |2.951424|3.765701|4.118103|5.377056|6.870613|5.530198|4.201095|9.546791|3.937135|3.586155|2.847608|2.528519|2.655438|3.219158|2.112304|1.982564|2.350388|1.616403|1.443361|0.039592|1.432546|1.598738|2.890366|1.328760|2.206466|2.389059|8.756260|6.979758|5.478452|17.536043|0.080149|0.073966|0.076371|0.098098|0.142749|0.100619|0.109922|0.073014|0.065850|0.089108|0.055082|0.056633|0.057195|0.055820|0.046204|0.044720|0.037844|0.038519|0.141347|0.173488|0.208938|0.139458|0.140971|0.122546|0.500000| 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