Version2.4 2021-05-26T05:57:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 02-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2cc(c(cc2c1)C(=O)[O-])NC(=O)[C@@H]3CC(=O)N(C3)c4ccc5c(c4)OCCO5 C13426484 RHF 6-31G(d) (6D,7F) c1ccc2cc(c(cc2c1)C(=O)[O-])NC(=O)[C@@H]3CC(=O)N(C3)c4ccc5c(c4)OCCO5 C01[X(C24H19N2O6)] 147 C1 518 O=C([C@@H]1CC(=O)N(C1)c1ccc2c(c1)OCCO2)Nc1cc2ccccc2cc1C(=O)[O-] O=C([C@@H]1CC(=O)N(C1)c1ccc2c(c1)OCCO2)Nc1cc2ccccc2cc1C(=O)[O-] [O-]C(=O)c1cc2ccccc2cc1NC(=O)[C@H]3CN(C(=O)C3)c4ccc5OCCOc5c4 InChIKey=WDQMZGDSILOOCH-MRXNPFEDSA-M InChI=1S/C24H20N2O6/c27-22-11-16(13-26(22)17-5-6-20-21(12-17)32-8-7-31-20)23(28)25-19-10-15-4-2-1-3-14(15)9-18(19)24(29)30/h1-6,9-10,12,16H,7-8,11,13H2,(H,25,28)(H,29,30)/p-1/t16-/m1/s1 InChI=1/C24H20N2O6/c27-22-11-16(13-26(22)17-5-6-20-21(12-17)32-8-7-31-20)23(28)25-19-10-15-4-2-1-3-14(15)9-18(19)24(29)30/h1-6,9-10,12,16H,7-8,11,13H2,(H,25,28)(H,29,30)/p-1/t16-/m1/s1/fC24H19N2O6/h25H/q-1 c1ccc2cc(c(cc2c1)C(=O)[O-])NC(=O)[C@@H]3CC(=O)N(C3)c4ccc5c(c4)OCCO5 C01[X(C24H19N2O6)] 147 C01 518 O=C([C@@H]1CC(=O)N(C1)c1ccc2c(c1)OCCO2)Nc1cc2ccccc2cc1C(=O)[O-] O=C([C@@H]1CC(=O)N(C1)[C]1[CH][CH][C]2[C]([CH]1)OCCO2)N[C]1=[CH][C]2[CH]=[CH][CH]=[CH][C]2[CH]=[C]1[C]([O])=O [O]C(=O)C1=C[C]2C=CC=C[C]2C=C1NC(=O)[C@H]3CN([C]4[CH][CH][C]5OCCO[C]5[CH]4)C(=O)C3 InChIKey=XMTDHJWAHBGJCJ-MRXNPFEDSA-N InChI=1S/C24H19N2O6/c27-22-11-16(13-26(22)17-5-6-20-21(12-17)32-8-7-31-20)23(28)25-19-10-15-4-2-1-3-14(15)9-18(19)24(29)30/h1-6,9-10,12,16H,7-8,11,13H2,(H,25,28)/t16-/m1/s1 InChI=1/C24H19N2O6/c27-22-11-16(13-26(22)17-5-6-20-21(12-17)32-8-7-31-20)23(28)25-19-10-15-4-2-1-3-14(15)9-18(19)24(29)30/h1-6,9-10,12,16H,7-8,11,13H2,(H,25,28)/t16-/m1/s1/f/h25H 2980.2230493532 -1478.0891962 1-A 19719.7857 113 405 518 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|2.634542|2.847485|3.542768|4.300337|6.314577|7.665831|5.136605|3.913836|3.660998|2.885479|4.491204|6.205054|9.126343|19.356705|36.858105| |2.689873|3.012292|3.835119|4.420356|6.474897|6.413872|4.357523|3.572681|3.559599|2.854676|3.669853|5.307110|7.024956|11.372583|15.779490|73.516695| |2.191579|2.321140|2.759837|3.223986|4.224595|5.062700|4.028697|3.165942|2.903877|2.388435|3.964196|5.645326|8.656924|10.864392|12.447383|14.206878|36.858105| |2.142068|2.228235|2.610488|3.082676|3.935722|4.921123|4.164259|3.221247|2.867811|2.364802|4.369697|6.162928|10.172112|10.398721|8.878325|10.617259|17.610002|0.500000| |1.966055|2.107393|2.476235|2.766252|3.480358|3.824893|3.130415|2.601660|2.469822|2.091656|3.042311|4.541169|6.302550|7.023887|7.522741|12.184426|12.475695|0.242193|36.858105| |1.862810|2.007691|2.341131|2.558061|3.145085|3.339254|2.773225|2.362804|2.278743|1.958137|2.676737|4.073598|5.414126|5.772262|5.832580|10.448095|7.887490|0.160180|12.592084|36.858105| |1.731097|1.875535|2.163191|2.305502|2.758649|2.838944|2.397986|2.095560|2.053430|1.794979|2.302219|3.572936|4.552903|4.657096|4.449174|8.454674|5.337998|0.119380|7.893320|15.909863|73.516695| |1.917144|2.047224|2.383207|2.643279|3.252400|3.539661|2.969311|2.503327|2.381531|2.035203|2.901526|4.388888|5.933889|6.175787|5.949537|9.902590|8.042787|0.162959|8.165945|13.918864|14.772889|53.358707| |2.059404|2.165387|2.532163|2.915791|3.668620|4.295842|3.612127|2.913051|2.673329|2.237225|3.645932|5.331568|7.878258|8.178639|7.560989|10.486647|12.348506|0.244540|7.930270|8.093200|9.654385|17.785151|36.858105| |1.799570|1.916560|2.195848|2.390056|2.838638|3.014711|2.610545|2.263703|2.175465|1.893958|2.556389|3.964446|5.093513|4.918712|4.343936|7.546290|5.124021|0.116227|5.142235|7.717953|11.668525|18.398000|7.610574|36.858105| |1.721052|1.852546|2.109083|2.234336|2.601642|2.659878|2.306660|2.050678|2.015538|1.781120|2.217308|3.491280|4.302892|4.165238|3.651044|6.757630|4.011309|0.093029|4.286581|6.364433|11.717820|10.579695|5.066931|13.634159|36.858105| |1.604490|1.716107|1.921419|2.013016|2.281916|2.318098|2.061172|1.865668|1.840309|1.651828|1.994003|3.193899|3.818004|3.520210|2.950633|5.413436|3.163068|0.076422|3.283045|4.376279|8.114518|7.002233|3.902184|7.927685|13.819371|36.858105| |1.559397|1.645867|1.825376|1.928590|2.163616|2.232210|2.028692|1.839687|1.794360|1.617221|1.996450|3.224518|3.827475|3.368910|2.734416|4.863642|2.950216|0.073071|2.940446|3.710654|6.544656|6.170458|3.734408|6.820236|7.913682|13.760706|36.858105| |1.618982|1.692522|1.883417|2.028660|2.297170|2.432009|2.227719|1.990408|1.906439|1.702060|2.233653|3.586555|4.351526|3.734147|2.993898|5.140166|3.317490|0.082772|3.176241|3.931064|6.537821|7.026326|4.470897|7.907061|6.883305|7.994473|13.782518|36.858105| |1.738029|1.821696|2.057682|2.254809|2.623665|2.837094|2.548906|2.220237|2.102868|1.843922|2.564908|4.027852|5.123715|4.538057|3.738119|6.248612|4.353723|0.105555|4.066637|5.201181|8.048517|10.735229|6.592509|13.735118|7.948518|6.918172|7.930777|13.748861|36.858105| |1.548247|1.597705|1.755922|1.896074|2.111573|2.254234|2.122267|1.912469|1.815619|1.635556|2.168590|3.537944|4.204780|3.404741|2.636498|4.459623|2.895284|0.074714|2.716304|3.175213|5.266027|5.435689|3.778525|5.242480|4.614864|5.231813|7.960921|13.998071|8.087363|73.516695| |1.469802|1.515393|1.646954|1.753677|1.917446|2.011785|1.909103|1.753958|1.684660|1.539170|1.931895|3.196591|3.670534|2.963482|2.274136|3.916461|2.425568|0.062931|2.304715|2.659295|4.525491|4.345471|3.009888|4.037777|3.887684|4.688525|7.086097|8.201672|5.315548|24.140444|36.858105| |1.376402|1.430103|1.552084|1.631741|1.781093|1.843136|1.732154|1.599709|1.553892|1.427023|1.734993|2.870499|3.287306|2.713658|2.117585|3.713970|2.260579|0.058289|2.219948|2.606824|4.586247|4.123423|2.739829|3.873091|4.038867|5.302895|8.202447|7.075213|4.681666|14.181986|12.573122|36.858105| |1.448323|1.521900|1.665082|1.740319|1.914345|1.958424|1.807900|1.665729|1.633455|1.493007|1.781976|2.920299|3.372597|2.893025|2.301325|4.109123|2.438540|0.061636|2.430653|2.943714|5.269406|4.657531|2.959857|4.581429|5.229411|8.028188|13.954030|7.937284|5.203719|12.047631|7.976469|13.590837|73.516695| |17.698665|8.811394|5.642059|4.906785|3.595060|3.124141|3.275564|4.139667|5.606142|8.986733|2.685024|4.781294|4.142484|3.462375|2.293341|4.155343|1.950905|0.053181|1.769659|1.686583|2.807734|2.358540|1.848340|1.640517|1.577882|1.483894|1.447472|1.497047|1.592845|2.560340|1.377089|1.293405|2.409536|0.500000| |8.819122|17.692314|9.004087|5.607665|4.146769|3.286485|3.115624|3.601635|4.920485|5.651810|2.497534|4.233393|4.001930|3.689637|2.549182|4.855298|2.116343|0.056237|1.958574|1.884965|3.170195|2.597802|1.986620|1.802843|1.765554|1.647027|1.573856|1.602287|1.709412|2.687107|1.444293|1.373912|2.605103|0.213423|0.500000| |5.619009|8.990582|17.696221|8.834051|7.056007|4.692712|3.909932|4.159707|5.599149|4.938196|2.967983|4.754825|4.861294|5.141996|3.641968|7.369875|2.821614|0.072780|2.589928|2.473370|4.104245|3.380619|2.579132|2.287576|2.229663|2.019545|1.891125|1.929031|2.107819|3.160116|1.668308|1.587054|3.058013|0.123912|0.216481|0.500000| |3.928222|4.690259|7.033856|8.840092|17.803043|9.011653|5.582722|4.950998|5.595801|4.151702|3.999971|5.887117|6.823997|9.670763|6.926222|14.950576|4.454992|0.110243|3.817021|3.487278|5.473637|4.792197|3.814749|3.043980|2.836873|2.450320|2.274640|2.380701|2.729148|3.820691|1.951013|1.834051|3.553153|0.089560|0.111238|0.213124|0.500000| |4.669446|3.924839|4.148779|5.598583|4.947262|5.656947|9.148503|17.751922|8.803414|6.987315|7.308591|14.657505|8.818097|5.775613|3.299827|5.347607|2.800653|0.080380|2.333179|2.131880|3.385897|3.078667|2.622282|2.070201|1.878510|1.728068|1.720583|1.865438|2.059443|3.229860|1.675623|1.524067|2.793830|0.110676|0.089472|0.095805|0.107541|0.500000| |8.986446|5.626297|4.938013|5.596465|4.153236|3.934472|4.692120|7.045508|8.851149|17.693460|3.780886|7.059559|5.437821|4.176150|2.608690|4.513803|2.217058|0.061755|1.942519|1.819008|2.967583|2.582344|2.094959|1.774729|1.663612|1.553025|1.533478|1.620668|1.747159|2.796950|1.484409|1.371689|2.530098|0.215830|0.123979|0.107242|0.095858|0.211543|0.500000| |2.734698|2.788749|3.338393|4.317782|5.834746|9.546836|7.924009|5.068210|4.128422|3.170464|8.158303|9.552179|20.335751|25.473209|9.309105|10.693468|7.662428|0.240050|4.837871|3.959361|5.680558|5.887522|6.074631|3.482428|2.894893|2.478004|2.418765|2.731649|3.329755|4.512313|2.190659|1.985257|3.706046|0.066190|0.067932|0.089045|0.144544|0.119989|0.082117|0.500000| |2.027934|2.201915|2.607570|2.873365|3.624572|3.831350|3.081260|2.599711|2.518028|2.135878|2.906057|4.365923|5.839112|6.749863|7.256061|13.471290|8.667114|0.188370|17.655203|8.924321|12.623496|8.215319|5.748437|4.264289|3.818556|2.991871|2.650307|2.786538|3.421549|4.276814|2.089006|2.031478|3.970553|0.050596|0.057073|0.076892|0.113731|0.064307|0.054660|0.123783|0.500000| |1.800459|1.907528|2.201695|2.445922|2.984889|3.303248|2.824431|2.372900|2.233120|1.917504|2.835495|4.303775|5.927001|5.859755|5.560447|8.880591|8.761297|0.221898|17.531852|9.017917|12.073453|8.854997|6.510321|4.514683|3.801740|3.013490|2.749807|2.983461|3.752974|4.623092|2.207041|2.135352|4.094117|0.045407|0.049461|0.063361|0.088635|0.060118|0.050016|0.118294|0.300755|0.500000| |1.897401|1.966945|2.257280|2.586438|3.147640|3.707896|3.300486|2.691020|2.435464|2.068470|3.507713|5.232261|7.767083|6.741739|5.608116|7.998041|8.759047|0.226597|6.498843|6.439787|8.370243|12.308809|17.541678|6.556311|4.466402|3.618670|3.605954|4.463938|6.519173|6.990031|3.065597|2.760754|5.150907|0.047734|0.050301|0.063216|0.088835|0.068786|0.054554|0.149582|0.133659|0.171827|0.500000| |2.219288|2.324630|2.730313|3.192994|4.035260|4.802950|4.040182|3.225765|2.937558|2.431773|4.025534|5.823389|8.550684|8.903599|7.383433|10.295986|8.665023|0.191885|5.757579|5.977523|7.906691|12.355139|17.617910|6.983331|4.826727|3.877794|3.819472|4.660949|6.708010|7.129262|3.199744|2.828611|5.412236|0.055019|0.058757|0.076468|0.114106|0.080071|0.063106|0.182349|0.129731|0.133899|0.301842|0.500000| |1.734904|1.887660|2.160230|2.262290|2.642919|2.651736|2.268440|2.025336|2.013851|1.780991|2.150657|3.382518|4.146602|4.136376|3.715653|7.184145|3.997216|0.091745|4.533067|6.956702|14.640144|9.656204|4.655056|8.896372|17.830112|8.961433|5.649312|4.966168|5.656992|6.517357|3.207473|3.362686|7.530587|0.044139|0.050233|0.064313|0.081692|0.051273|0.045948|0.078490|0.116508|0.109758|0.111921|0.120446|0.500000| |1.538384|1.652468|1.837571|1.896483|2.122316|2.122768|1.893838|1.735823|1.730529|1.568615|1.819873|2.937468|3.446669|3.169439|2.640063|4.928803|2.772801|0.067697|2.921483|3.783695|7.293999|5.660536|3.263716|5.634224|8.925727|17.727194|8.995363|5.687976|4.976313|7.516833|4.067946|4.842581|13.152648|0.039713|0.044439|0.053980|0.063576|0.044759|0.040947|0.061673|0.075929|0.074995|0.084325|0.089994|0.215249|0.500000| |1.763674|1.827791|2.060610|2.294804|2.675261|2.978915|2.725190|2.340949|2.172658|1.894574|2.822029|4.413212|5.764581|4.834555|3.856361|6.166433|4.622157|0.116076|4.065689|4.803009|7.170139|9.720938|7.372429|8.836111|5.627400|4.980571|5.681296|9.046885|17.768501|13.378761|4.892841|4.087639|7.520353|0.044849|0.047298|0.057902|0.075767|0.060671|0.050190|0.101908|0.093613|0.106191|0.228004|0.214152|0.123672|0.108013|0.500000| |1.398609|1.430532|1.543303|1.645462|1.784727|1.882229|1.812139|1.672692|1.597824|1.468528|1.856112|3.103483|3.520821|2.757587|2.088460|3.569610|2.231473|0.058844|2.112899|2.384347|4.051088|3.830365|2.722979|3.406480|3.234311|3.740422|5.134354|5.937603|4.374328|16.900055|17.615478|8.825879|10.166197|0.036559|0.037874|0.043162|0.050024|0.044784|0.039615|0.057193|0.053343|0.056845|0.078413|0.079990|0.076228|0.092647|0.118601|0.500000| |1.548507|1.597752|1.734038|1.840958|2.000463|2.082372|1.976967|1.829246|1.767389|1.618207|1.978671|3.278714|3.714349|3.024777|2.302912|3.992170|2.397798|0.061918|2.252470|2.581091|4.375021|4.217151|2.949316|3.867187|3.770431|4.513628|6.435587|7.017274|4.907436|16.553949|17.539321|8.888020|12.812945|0.040287|0.042303|0.048740|0.056441|0.048465|0.043273|0.061645|0.057225|0.059177|0.081591|0.089258|0.087455|0.110656|0.125641|0.299780|0.500000| |1.308878|1.357400|1.472417|1.551049|1.696818|1.765633|1.662713|1.530531|1.480348|1.359245|1.679356|2.780840|3.204283|2.619578|2.050811|3.578064|2.226878|0.057845|2.213736|2.595909|4.599002|4.053201|2.687177|3.754277|3.864462|4.894022|7.011097|6.424981|4.506693|12.822733|8.893092|17.528594|16.549847|0.034200|0.036223|0.041802|0.048518|0.040602|0.036374|0.053562|0.056020|0.060013|0.076595|0.075426|0.090291|0.124405|0.111143|0.213116|0.174012|0.500000| |1.319585|1.368938|1.474177|1.537983|1.660123|1.704834|1.612066|1.504406|1.469495|1.361369|1.609340|2.683714|3.019399|2.477524|1.918173|3.384271|2.018966|0.052363|1.984559|2.294472|4.063262|3.554116|2.390969|3.222779|3.403653|4.357749|5.933839|5.128191|3.735582|10.167051|8.829812|17.610394|16.895276|0.034617|0.036703|0.041843|0.047390|0.039971|0.036432|0.050246|0.051055|0.053077|0.066585|0.068788|0.081525|0.117208|0.093051|0.209507|0.212970|0.299720|0.500000| 1476.168649 -9447.119708 3707.448466 -194.809926 -4458.312519 2980.223264 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