Version2.2 2021-02-09T20:16:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 05-Feb-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)C1[C@@H]([C@@H]2C(=O)CC(C=C2N=C1C)(C)C)c3coc4ccc(cc4c3=O)C C06564609 RHF 6-31G(d) (6D,7F) CCOC(=O)C1[C@@H]([C@@H]2C(=O)CC(C=C2N=C1C)(C)C)c3coc4ccc(cc4c3=O)C C01[X(C25H27N1O5)] 168 C1 519 CCOC(=O)C1C(=NC2=CC(CC(=O)[C@H]2[C@H]1c1coc2c(c1=O)cc(cc2)C)(C)C)C CCOC(=O)C1C(=NC2=CC(CC(=O)[C@H]2[C@H]1c1coc2c(c1=O)cc(cc2)C)(C)C)C CCOC(=O)C1[C@@H]([C@@H]2C(=O)CC(C)(C)C=C2N=C1C)C3=COc4ccc(C)cc4C3=O InChIKey=XXSFEQDNAHKCTL-QIFDKBNDSA-N InChI=1S/C25H27NO5/c1-6-30-24(29)20-14(3)26-17-10-25(4,5)11-18(27)22(17)21(20)16-12-31-19-8-7-13(2)9-15(19)23(16)28/h7-10,12,20-22H,6,11H2,1-5H3/t20?,21-,22-/m0/s1 InChI=1/C25H27NO5/c1-6-30-24(29)20-14(3)26-17-10-25(4,5)11-18(27)22(17)21(20)16-12-31-19-8-7-13(2)9-15(19)23(16)28/h7-10,12,20-22H,6,11H2,1-5H3/t20?,21-,22-/m0/s1 CCOC(=O)C1[C@@H]([C@@H]2C(=O)CC(C=C2N=C1C)(C)C)c3coc4ccc(cc4c3=O)C 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0.512527 0.540210 0.541155 0.451808 -1390.698870 -1390.671187 -1390.670243 -1390.759589 2.996680D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2021 DUDE CCOC(=O)C1[C@@H]([C@@H]2C(=O)CC(C=C2N=C1C)(C)C)c3coc4ccc(cc4c3=O)C C06564609 RHF 6-31G(d) (6D,10F) C1 421.188923 |X|Y|Z| 87.201490 68.852219 37.783322 60.988413 20 6 7 8 18 1 1 |36.858105| |12.587397|36.858105| |8.044675|13.350608|73.516695| |5.281229|8.103249|25.738097|36.858105| |4.603087|7.146797|15.293773|15.998051|73.516695| |4.065620|5.162885|14.425495|12.517108|14.077911|36.858105| |3.671873|4.381854|10.942845|7.556769|10.266760|12.297855|36.858105| |4.231091|4.955271|12.337825|7.364856|9.865819|8.857411|17.650153|0.500000| |3.126726|3.793483|8.459979|6.127489|10.068067|7.659360|12.375793|0.247968|36.858105| |3.409403|4.329737|9.342192|7.027364|12.638966|7.134365|9.034058|0.224778|17.502797|0.500000| |2.741388|3.156403|6.599899|4.284490|7.209065|4.913866|7.462695|0.191548|12.485895|0.254255|36.858105| |2.873761|3.221789|6.589043|4.023256|6.656724|4.380252|6.529982|0.197950|8.074764|0.200137|15.976979|73.516695| |2.258228|2.554096|5.186601|3.337657|5.805363|3.810630|5.029906|0.126049|7.302913|0.164300|12.587923|14.294559|36.858105| |2.124660|2.442966|4.903797|3.248539|5.900783|3.647374|4.344960|0.105884|6.396504|0.155223|7.409094|9.336003|12.373923|36.858105| |2.282946|2.680181|5.538392|3.845921|7.004419|4.537973|5.109095|0.115886|7.665789|0.176879|6.589060|8.303179|7.650938|12.575792|36.858105| |2.679898|3.227216|7.001336|5.160545|9.086855|6.627635|7.517424|0.154001|12.613610|0.252027|7.468848|9.277221|6.650748|7.596525|14.381450|36.858105| |2.737746|3.327497|7.365231|5.631827|9.861789|7.700328|6.599049|0.136291|7.574784|0.181241|4.971574|7.004174|4.493280|5.039155|8.112541|13.540991|53.358707| |3.188173|3.952060|9.355318|7.616417|12.006573|12.507626|7.494912|0.153791|6.779941|0.171366|4.448483|6.668882|3.790308|3.942886|5.436665|8.188024|20.599017|36.858105| |2.995305|3.613389|8.109200|5.885862|9.730232|7.421726|4.903286|0.112726|4.417514|0.117498|3.292708|5.160583|2.941871|3.094134|4.031372|5.141588|10.888142|12.660045|36.858105| |1.823276|2.050295|4.060242|2.617287|4.721841|2.933065|3.362693|0.083422|4.343278|0.107503|4.915901|6.975424|7.608298|12.407566|7.643641|5.140727|5.422729|3.210683|2.671751|36.858105| |2.110810|2.447872|4.744648|3.123343|5.926554|3.267048|3.725926|0.095370|5.324562|0.149623|5.957048|8.400681|7.538133|12.360857|7.620951|5.741900|5.736334|3.460168|2.800136|7.606043|36.858105| |3.103233|3.438065|8.065151|4.991324|7.192551|7.545755|12.528285|0.253819|7.306208|0.152178|6.092077|9.835371|4.714093|3.946399|4.504917|5.882663|7.384140|5.883531|4.353994|3.272649|3.235765|36.858105| |2.564505|2.823708|6.289839|3.959698|6.088156|5.623557|7.512766|0.160492|6.207779|0.128731|5.609776|8.536058|5.005884|4.268297|4.936001|5.985976|7.465355|5.362023|4.130211|3.697876|3.303040|14.295531|36.858105| |2.267144|2.422682|5.225705|3.162858|4.951774|4.169933|5.026510|0.119582|4.347541|0.097405|4.229340|6.830407|4.052283|3.515536|3.868337|4.305825|5.598745|4.057522|3.437325|3.269272|2.790214|8.021304|14.236871|73.516695| |2.297260|2.383104|5.100945|2.957021|4.573234|3.761903|4.424122|0.112750|3.660639|0.085589|3.604212|6.181308|3.348926|2.893430|3.101708|3.460534|4.582160|3.474717|3.059380|2.695855|2.402834|6.838369|8.187155|25.053375|36.858105| |1.997077|2.043741|4.248386|2.440183|3.859017|2.970369|3.344373|0.087202|2.913762|0.070175|2.923496|5.064541|2.823509|2.495004|2.625090|2.824203|3.773606|2.826085|2.586836|2.407514|2.105860|4.562224|5.323104|14.443640|13.681048|36.858105| |1.952187|1.953933|4.001399|2.242178|3.546827|2.646529|2.922301|0.078742|2.533159|0.062545|2.545399|4.523364|2.426137|2.154115|2.244248|2.416476|3.248792|2.472505|2.306828|2.072802|1.866985|3.786427|4.049439|9.420540|8.009208|13.887211|36.858105| |2.156726|2.115098|4.334373|2.365826|3.692477|2.756504|3.036856|0.084300|2.556561|0.063903|2.549432|4.631964|2.354944|2.077367|2.165176|2.372639|3.195325|2.486052|2.318513|1.959132|1.829041|3.881594|3.840176|8.188368|6.840994|7.844873|13.552690|36.858105| |2.540370|2.490919|5.235520|2.822126|4.297343|3.349110|3.771778|0.106379|3.016906|0.074835|2.964046|5.435114|2.637555|2.293774|2.413401|2.716262|3.646267|2.894295|2.641043|2.108987|2.015050|5.016183|4.603315|9.286754|7.954490|6.863874|7.997650|13.865426|36.858105| |2.657780|2.703861|5.880648|3.281121|4.927324|4.141355|4.920729|0.132604|3.771699|0.089901|3.650684|6.520839|3.196515|2.736224|2.927859|3.368921|4.478131|3.546070|3.109627|2.476231|2.338179|7.651412|6.956299|14.209611|13.818077|7.897711|6.895780|7.872924|13.597625|36.858105| |3.252405|3.385164|7.794711|4.329729|6.188589|5.753173|7.480052|0.206863|4.906528|0.115273|4.488534|8.062257|3.622140|3.064957|3.341749|4.066990|5.351132|4.407864|3.649715|2.650073|2.635072|12.889685|7.887390|12.001335|7.714281|5.068681|4.494474|5.048781|7.596473|12.905720|36.858105| |3.924590|3.927969|9.143021|4.643316|6.463990|5.635388|6.755021|0.218476|4.465983|0.111919|4.055725|7.614326|3.215927|2.762229|2.980510|3.616733|4.814435|4.074871|3.464615|2.376894|2.465645|8.093012|5.414244|8.418214|5.333391|4.002952|3.812187|4.505433|6.669461|8.099551|15.851473|73.516695| |2.007557|1.929903|3.855864|2.074313|3.275773|2.335852|2.515540|0.070979|2.161757|0.055229|2.162021|3.967313|2.008261|1.793685|1.854175|2.011878|2.720046|2.116951|2.010012|1.702059|1.610616|3.028227|2.954413|5.998159|4.435127|5.010232|7.534353|12.609378|7.552297|4.991986|3.787829|6.474165|36.858105| |17.554043|8.901584|10.215421|4.276616|7.085080|3.365462|3.095322|0.097290|2.746787|0.083702|2.461094|4.595969|2.065382|1.959286|2.081019|2.393676|3.309358|2.765354|2.631591|1.696169|1.975302|2.656680|2.251492|3.580610|2.036699|1.797490|1.765061|1.937607|2.239767|2.318953|2.758571|5.755899|1.827069|0.500000| |17.583443|8.860941|12.929068|4.925073|7.457147|4.022472|3.868666|0.129606|3.237153|0.096785|2.910334|5.575750|2.364530|2.175164|2.303472|2.699122|3.664428|3.092962|2.830764|1.863602|2.146030|3.309491|2.689890|4.235730|2.444527|2.113666|2.077794|2.325382|2.777252|2.883451|3.572387|7.955891|2.163261|0.300334|0.500000| |17.576377|8.855004|12.875320|4.899717|7.447678|3.975994|3.480724|0.108039|2.909709|0.085867|2.538378|4.665731|2.123386|2.008663|2.180207|2.556686|3.636568|3.158489|3.072048|1.743889|1.970150|3.046929|2.536277|4.036154|2.324889|2.031358|2.000181|2.223670|2.616106|2.702534|3.260605|7.013149|2.081293|0.300564|0.301115|0.500000| |8.809096|17.618798|16.525956|7.279865|12.836237|4.760653|4.338253|0.138854|3.983933|0.132277|3.378062|6.216988|2.702946|2.578862|2.775845|3.306889|4.469097|3.743384|3.311113|2.137441|2.645825|3.330847|2.759693|4.187958|2.294478|1.971909|1.876963|2.016623|2.359382|2.573855|3.206290|6.486310|1.839606|0.211756|0.211009|0.172985|0.500000| |8.802055|17.616984|16.521831|7.237334|12.836459|4.702412|3.823433|0.113604|3.425452|0.108113|2.837370|5.033132|2.362684|2.317345|2.572480|3.062002|4.429623|3.872632|3.725818|1.964950|2.338810|3.071991|2.600658|4.002997|2.199041|1.907845|1.822042|1.952335|2.262343|2.447910|2.982808|5.960161|1.790865|0.211097|0.172985|0.211251|0.302319|0.500000| |4.190211|4.976723|14.001461|9.054426|10.711337|17.595593|8.845140|0.205613|5.574620|0.143268|4.070638|6.724414|3.280106|3.103752|3.738158|5.020776|7.991698|8.907748|7.135059|2.598459|2.780125|7.365990|5.441399|7.579301|4.030815|3.167509|2.858962|3.032544|3.755666|4.613248|6.478389|11.643386|2.557158|0.094718|0.115304|0.119644|0.120858|0.126351|0.500000| |2.155657|2.398420|4.922799|3.123366|5.305615|3.697292|4.885787|0.120184|6.266877|0.136087|9.103807|11.883841|17.494353|8.834821|6.764071|6.037911|5.915490|3.703837|2.917425|7.259198|5.511489|5.105429|5.941441|8.737636|3.890241|3.259724|2.724139|2.587632|2.876039|3.556227|3.888265|5.906398|2.169093|0.054561|0.062876|0.057059|0.069166|0.061750|0.090995|0.500000| |2.127832|2.370290|4.690779|2.936397|5.150134|3.225012|4.127181|0.109366|5.492770|0.135570|9.006862|13.501197|17.581293|8.707949|5.534336|4.898546|4.907446|3.151589|2.535879|6.686587|7.038063|3.908247|4.050033|6.167258|2.988299|2.587871|2.267834|2.211289|2.447785|2.882947|3.201314|5.175994|1.914318|0.054682|0.062257|0.055301|0.070357|0.060846|0.078816|0.303090|0.500000| |2.100416|2.448667|4.992775|3.431175|6.333436|3.988303|4.178067|0.096654|5.521176|0.135787|4.805980|6.571912|5.540702|8.527838|17.698403|9.241643|10.300874|5.047280|4.026603|7.155236|6.219127|3.831663|4.280219|6.277026|2.852450|2.471558|2.119033|2.026521|2.224567|2.659009|2.954751|4.712359|1.748530|0.053573|0.058269|0.056295|0.069678|0.066488|0.094182|0.145681|0.122011|0.500000| |2.584893|3.066265|6.538794|4.598769|8.109721|5.467372|4.098498|0.095445|3.958676|0.105201|3.055431|4.745481|2.840611|3.091437|4.086988|4.899957|10.448339|8.937191|17.631026|2.732588|2.798415|3.752933|3.754712|5.702621|2.816131|2.435014|2.162455|2.137685|2.383547|2.781046|3.149791|5.253213|1.864719|0.064438|0.068161|0.073155|0.079906|0.088475|0.143196|0.078443|0.068190|0.119683|0.500000| |3.286804|4.069459|8.923207|6.439005|11.093865|6.759586|4.422436|0.107101|4.001238|0.112143|3.032902|4.863391|2.680686|2.806862|3.526141|4.392956|8.341339|8.896632|17.533519|2.420059|2.631290|3.792881|3.485885|5.249561|2.705566|2.318388|2.110881|2.152934|2.451294|2.812655|3.316922|5.830521|1.898720|0.080333|0.083763|0.094252|0.101254|0.121913|0.182376|0.072685|0.065355|0.097036|0.299883|0.500000| |2.940017|3.403113|7.682565|5.124469|8.013092|6.708715|4.648668|0.108555|3.952122|0.102669|3.062227|4.890358|2.745430|2.809619|3.539655|4.394246|8.393696|8.884510|17.523761|2.477818|2.513595|4.472931|4.263592|6.513873|3.329104|2.814643|2.515322|2.533167|2.889435|3.396104|3.909163|6.543614|2.182796|0.071327|0.077868|0.085794|0.085177|0.096103|0.209500|0.077290|0.066265|0.097680|0.299287|0.302033|0.500000| |1.730955|1.924656|3.760363|2.377693|4.282639|2.613460|3.016383|0.077021|3.794556|0.096175|4.519658|6.761390|6.963984|8.762956|5.529990|4.156991|4.502041|2.774089|2.344434|17.544103|6.892910|2.953090|3.271222|5.271576|2.510765|2.274826|1.982895|1.878675|2.008342|2.323041|2.462114|3.966552|1.646453|0.045020|0.049424|0.045838|0.056061|0.051052|0.065082|0.182605|0.199623|0.142242|0.066009|0.059855|0.061003|0.500000| |1.736285|1.958409|3.841013|2.484428|4.558618|2.741268|3.015540|0.074985|3.812880|0.097595|4.042550|5.892998|5.505510|8.767542|6.900757|4.668873|5.222916|3.076818|2.626634|17.546407|6.979745|2.899709|3.235143|5.142916|2.418927|2.186028|1.900170|1.798894|1.925338|2.233861|2.384374|3.846667|1.577402|0.045119|0.048828|0.046272|0.056588|0.052784|0.067700|0.144765|0.138431|0.208496|0.076186|0.066407|0.067085|0.301521|0.500000| |1.790315|1.995463|3.995512|2.559045|4.526056|2.946116|3.387205|0.082977|4.179772|0.100126|4.645533|6.658551|6.883416|8.745855|6.977481|4.995214|5.450807|3.244038|2.719508|17.543635|5.498718|3.460706|4.113736|6.627294|2.988429|2.681335|2.264136|2.102672|2.246258|2.663872|2.789544|4.359080|1.807902|0.046044|0.050948|0.047980|0.057066|0.053066|0.073648|0.216786|0.162658|0.188223|0.077424|0.067389|0.071219|0.301116|0.301468|0.500000| |2.353788|2.782222|5.359945|3.569331|6.923248|3.602088|4.115792|0.107315|6.111238|0.189781|6.576282|9.418592|6.868636|8.704705|6.851870|6.002794|5.971401|3.701454|2.944090|5.496006|17.551969|3.385750|3.311237|4.889794|2.402830|2.084411|1.863603|1.851497|2.064465|2.391804|2.761649|4.677333|1.633987|0.061103|0.066409|0.060206|0.085297|0.073321|0.083454|0.138901|0.177321|0.151434|0.080157|0.078112|0.072698|0.140915|0.141239|0.122361|0.500000| |1.992926|2.315521|4.444422|2.936405|5.685055|3.038613|3.298308|0.083968|4.478097|0.127674|4.593696|6.709239|5.479486|8.753172|6.977664|5.178960|5.573205|3.331933|2.775469|6.885858|17.556821|2.891366|2.974674|4.537812|2.206542|1.956255|1.740894|1.700470|1.858698|2.138412|2.385162|3.985607|1.506873|0.052131|0.055601|0.052003|0.069010|0.062546|0.072421|0.123184|0.141712|0.181068|0.078795|0.072772|0.068567|0.168283|0.207867|0.140889|0.302350|0.500000| |1.967180|2.238740|4.274276|2.732947|5.120578|2.832348|3.252618|0.085650|4.375009|0.122567|5.238599|7.959142|6.825113|8.750399|5.522112|4.445552|4.670960|2.924745|2.427017|6.987177|17.535082|2.907001|2.968222|4.581286|2.254707|2.003486|1.790543|1.753492|1.915843|2.194393|2.435111|4.073698|1.555499|0.051557|0.055960|0.050945|0.067406|0.059203|0.068470|0.142600|0.208815|0.132085|0.067178|0.063850|0.061574|0.208444|0.174521|0.141350|0.301179|0.301081|0.500000| |2.398454|2.688385|5.879686|3.836264|6.138102|5.323333|6.719603|0.141044|6.679359|0.135122|5.940784|8.364372|5.790431|5.212374|6.433087|7.552407|8.929029|5.695143|4.279386|4.495449|3.782631|8.958278|17.811287|17.095886|5.907292|4.404622|3.426419|3.200351|3.667483|5.015805|5.563679|7.599104|2.555882|0.059169|0.068912|0.065470|0.073877|0.069839|0.134892|0.195889|0.123602|0.153085|0.112261|0.098519|0.117878|0.105733|0.108017|0.142997|0.102618|0.094888|0.092291|0.500000| |1.829961|1.888403|3.888167|2.264063|3.638322|2.736527|3.047174|0.078485|2.756212|0.066457|2.783597|4.745071|2.782532|2.500414|2.621400|2.750553|3.673955|2.689597|2.480319|2.476932|2.094192|4.006930|4.895076|13.253077|8.920593|17.742076|8.892800|5.587852|4.949319|5.642358|4.137328|5.959519|4.079189|0.046111|0.053342|0.051542|0.050898|0.049406|0.079618|0.090293|0.070942|0.069552|0.066116|0.061448|0.074351|0.064972|0.062669|0.077942|0.056822|0.054383|0.055482|0.119880|0.500000| |1.765193|1.761984|3.554899|1.993700|3.194322|2.312305|2.515977|0.067932|2.233412|0.055755|2.255620|4.005193|2.186264|1.966221|2.034097|2.157065|2.907210|2.194573|2.075457|1.920654|1.718455|3.137039|3.370859|7.600780|5.682020|9.012871|17.699214|8.873387|5.676125|4.962399|3.584321|5.591342|7.018156|0.044764|0.051898|0.050259|0.047153|0.045980|0.068787|0.067829|0.057353|0.053901|0.054680|0.053073|0.062555|0.051369|0.049262|0.058255|0.047412|0.044796|0.046057|0.082212|0.215219|0.500000| |2.794107|2.664377|5.558463|2.897102|4.377000|3.333678|3.696447|0.108422|2.925489|0.074153|2.854846|5.338097|2.493190|2.175809|2.283521|2.587264|3.481511|2.804382|2.573074|1.980844|1.946926|4.607273|4.002961|7.523879|5.682252|4.949763|5.651046|8.917263|17.740844|8.973188|7.103515|13.300494|6.926802|0.068015|0.086324|0.080455|0.069557|0.066496|0.104888|0.073845|0.064807|0.058350|0.063934|0.067622|0.077786|0.052601|0.050481|0.057789|0.056023|0.049918|0.051499|0.090792|0.107509|0.124075|0.500000| |1.892195|1.822725|3.626014|1.959098|3.111495|2.200453|2.317709|0.064657|2.007129|0.051485|1.985077|3.599934|1.860140|1.686963|1.756372|1.898580|2.600209|2.025940|1.957708|1.611647|1.518499|2.756287|2.725933|5.540150|3.976248|4.599235|6.712255|8.835607|5.876446|4.280761|3.344658|5.713251|17.542746|0.048046|0.055933|0.054925|0.048050|0.047467|0.067177|0.055678|0.049137|0.046457|0.050746|0.051403|0.059483|0.043184|0.041803|0.047615|0.042677|0.039756|0.040659|0.066462|0.108088|0.191492|0.150787|0.500000| 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