Version2.4 2021-05-19T22:56:53Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(o3)C)C[C@@H]4CCCO4)[O-] C06622013 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(o3)C)C[C@@H]4CCCO4)[O-] C01[X(C22H22N1O5)] 144 C1 464 Cc1ccc(o1)[C@@H]1C(=C(C(=O)N1C[C@@H]1CCCO1)[O-])C(=O)c1ccc(cc1)C Cc1ccc(o1)[C@@H]1C(=C(C(=O)N1C[C@@H]1CCCO1)[O-])C(=O)c1ccc(cc1)C Cc1oc(cc1)[C@H]2N(C[C@@H]3CCCO3)C(=O)C(=C2C(=O)c4ccc(C)cc4)[O-] InChIKey=GGTGJNCWLBATRD-QFBILLFUSA-M InChI=1S/C22H23NO5/c1-13-5-8-15(9-6-13)20(24)18-19(17-10-7-14(2)28-17)23(22(26)21(18)25)12-16-4-3-11-27-16/h5-10,16,19,25H,3-4,11-12H2,1-2H3/p-1/t16-,19+/m0/s1 InChI=1/C22H23NO5/c1-13-5-8-15(9-6-13)20(24)18-19(17-10-7-14(2)28-17)23(22(26)21(18)25)12-16-4-3-11-27-16/h5-10,16,19,25H,3-4,11-12H2,1-2H3/p-1/t16-,19+/m0/s1/fC22H22NO5/h25h/q-1 Cc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(o3)C)C[C@@H]4CCCO4)[O-] C01[X(C22H22N1O5)] 144 C01 464 Cc1ccc(o1)[C@@H]1C(=C(C(=O)N1C[C@@H]1CCCO1)[O-])C(=O)c1ccc(cc1)C CC1=[CH][CH]=C(O1)[C@H]1N(C[C@@H]2CCCO2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)C)=O C[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[C@H](N(C[C@@H]3CCCO3)C(=O)C2=O)c4oc(C)cc4 InChIKey=HHCSGNOAHHZAHV-QFBILLFUSA-N InChI=1S/C22H22NO5/c1-13-5-8-15(9-6-13)20(24)18-19(17-10-7-14(2)28-17)23(22(26)21(18)25)12-16-4-3-11-27-16/h5-10,16,19H,3-4,11-12H2,1-2H3/t16-,19+/m0/s1 InChI=1/C22H22NO5/c1-13-5-8-15(9-6-13)20(24)18-19(17-10-7-14(2)28-17)23(22(26)21(18)25)12-16-4-3-11-27-16/h5-10,16,19H,3-4,11-12H2,1-2H3/t16-,19+/m0/s1 2643.4336699752 -1274.6863109 1-A 11022.4991 101 363 464 |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| -20.51244 -20.47006 -20.38815 -20.36053 -20.34921 -15.45626 -11.19369 -11.19330 -11.18531 -11.18117 -11.16890 -11.16421 -11.15310 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|2.193634|2.503125|2.785872|3.143861|3.128096|2.746274|2.491605|3.313324|5.399992|3.580231|3.312797|3.345495|5.316643|4.994755|3.920407|0.093758|5.331965|5.144002|7.323817|12.786091|14.041595|36.858105| |2.200679|2.558501|2.541650|2.858177|3.410056|3.456422|2.926241|3.757841|5.568479|5.107528|5.119193|7.816029|12.088359|18.046324|7.447338|0.188518|6.162118|4.870603|4.009729|4.206650|9.512916|3.437807|36.858105| |2.125451|2.429618|2.343943|2.570696|3.069271|3.273383|2.832259|3.276138|4.943558|4.199136|4.228718|5.870602|9.976613|10.474042|5.520104|0.161586|4.461653|3.865719|3.198006|3.214714|6.808063|2.713596|12.536405|36.858105| |2.028983|2.323541|2.252231|2.490429|2.995170|3.173763|2.713926|3.287405|5.038965|4.231380|4.522222|6.420155|11.667398|9.799948|5.095342|0.145483|3.955118|3.372052|2.839511|2.906608|6.201027|2.508018|8.920287|17.520437|0.500000| |1.892436|2.103231|2.023462|2.169326|2.496363|2.651987|2.392377|2.607618|4.053723|3.163914|3.203363|4.163828|7.561181|6.744100|3.930583|0.113861|3.517689|3.238085|2.816768|2.806335|5.628003|2.447580|7.415801|12.455898|0.245092|36.858105| |1.900731|2.081602|1.959862|2.061943|2.365323|2.589588|2.390752|2.405410|3.762802|2.816922|2.792766|3.399348|6.052740|5.348353|3.391937|0.102936|3.022964|2.878723|2.488629|2.418751|4.756008|2.116000|5.056354|7.942849|0.188283|12.376068|36.858105| |2.203140|2.445201|2.255264|2.369939|2.786130|3.172747|2.905969|2.778191|4.256994|3.251272|3.108685|3.680827|6.217843|5.979149|3.985862|0.129333|3.398936|3.238870|2.682346|2.560998|5.108541|2.186107|5.268903|8.373901|0.199666|7.875611|12.316710|36.858105| |2.405820|2.753704|2.572093|2.767449|3.345834|3.783508|3.315663|3.382625|5.013981|4.163760|3.878756|4.780239|7.636340|8.623609|5.586670|0.188785|4.502705|4.123526|3.260222|3.122491|6.458115|2.580970|7.927462|13.502220|0.258269|8.258423|8.067852|13.619478|73.516695| |2.147090|2.586430|2.769624|3.423704|4.169192|3.627418|2.870402|6.172769|11.055053|7.881546|15.766875|7.976656|11.717212|7.496575|5.284846|0.121632|4.134727|3.231341|2.890413|3.249418|7.397113|2.943138|3.989520|3.475787|0.105313|2.767763|2.457092|2.682933|5.677545|73.516695| |17.519579|8.819783|6.603203|4.557837|3.948726|4.314312|5.928883|3.010306|4.873301|2.684689|2.239282|2.093666|3.295273|3.162956|2.798108|0.084539|2.970627|3.417998|3.087412|2.646955|4.615096|2.273385|2.170050|2.077681|0.054540|1.870535|1.868950|2.140405|4.157640|3.620354|0.500000| |17.560518|8.831031|5.566229|4.168738|3.939935|4.733816|7.224642|3.004930|4.851089|2.690066|2.257334|2.110673|3.331326|3.169723|2.778255|0.086388|2.787875|3.078466|2.685075|2.363108|4.266070|2.032758|2.173238|2.142729|0.056853|1.919008|1.960050|2.294260|4.378572|3.660924|0.301850|0.500000| |17.530168|8.819964|6.785847|4.617277|3.940269|4.260246|5.809851|3.016503|5.056277|2.600508|2.194023|2.005064|3.169635|2.949341|2.584036|0.077269|2.633980|2.864573|2.594933|2.326780|4.159230|2.039987|1.991085|1.923898|0.051522|1.723006|1.728384|1.980001|3.811794|3.618034|0.302316|0.301711|0.500000| |7.009196|8.898397|17.669149|8.948022|5.627931|4.970647|5.668773|4.104058|6.940697|3.311721|2.694109|2.375123|3.673510|3.485007|3.180375|0.090482|3.406188|3.683884|3.423577|3.100768|5.487564|2.686830|2.270957|2.093967|0.055921|1.839410|1.780754|2.015494|4.032075|4.407598|0.185306|0.140536|0.195397|0.500000| |4.089241|5.622951|8.923241|17.733780|8.953707|5.685429|4.976411|7.127740|12.653577|4.919479|3.802971|3.100143|4.641422|4.424897|4.206987|0.110859|4.436532|4.281485|3.937951|3.892434|7.382150|3.333266|2.706690|2.400479|0.064963|2.044442|1.922176|2.166407|4.475504|6.190927|0.107021|0.095918|0.109040|0.215605|0.500000| |4.086239|5.633057|4.975013|5.671426|8.939497|17.721861|8.922520|6.886411|9.077985|6.441665|4.669276|4.118071|5.944365|6.369104|6.388520|0.231699|4.893900|4.505533|3.420204|3.216705|6.690633|2.614245|3.837020|3.764173|0.102891|2.957331|2.916685|3.700076|7.962559|6.895685|0.100106|0.112909|0.098717|0.107834|0.124728|0.500000| |6.975158|8.924167|5.664789|4.972032|5.631592|8.921988|17.679954|4.061896|6.138922|3.677640|2.957092|2.749585|4.225670|4.222400|3.858603|0.129421|3.584499|3.798216|3.048862|2.713097|5.166067|2.257176|2.818319|2.823165|0.075080|2.416451|2.479373|3.066477|6.035775|4.647532|0.154039|0.221443|0.149655|0.124251|0.107880|0.216338|0.500000| |3.768056|4.581230|4.458589|4.661138|5.110230|5.315071|4.991808|4.328772|6.139540|4.614466|3.582215|3.631877|5.383133|6.404589|6.353490|0.196727|8.847744|17.796415|8.422349|5.841664|10.479882|4.033109|4.456342|3.806689|0.091795|3.221050|2.972217|3.445125|7.696928|5.238547|0.109104|0.098766|0.087879|0.106866|0.113158|0.136595|0.124830|0.500000| |2.880395|3.233278|3.468979|3.608587|3.495302|3.258318|3.143886|3.249859|5.050145|3.371512|2.874104|2.907353|4.532538|4.687000|4.017036|0.106450|5.829072|8.419036|17.777013|8.832667|10.471005|6.327914|3.362712|2.798631|0.069397|2.543571|2.290040|2.444817|5.122232|4.431344|0.087011|0.073546|0.071461|0.092536|0.098496|0.083529|0.079310|0.192267|0.500000| |2.169784|2.491684|2.835765|3.265354|3.196232|2.730215|2.458332|3.469031|5.825613|3.646322|3.411451|3.300054|5.240871|4.731833|3.751116|0.088982|4.833920|4.483926|5.795784|8.931732|12.474655|17.549486|3.144120|2.523288|0.066089|2.256433|1.970713|2.048483|4.271843|5.513034|0.061925|0.055473|0.056695|0.076572|0.099530|0.071672|0.061323|0.100322|0.141264|0.500000| |1.991426|2.254085|2.459906|2.761826|2.816245|2.521332|2.279865|3.040777|4.979100|3.389194|3.271721|3.440785|5.619214|5.068228|3.740445|0.089210|4.822150|4.479400|5.791985|8.920204|12.445959|17.540777|3.596749|2.803121|0.071978|2.564106|2.176027|2.204132|4.611108|5.201463|0.056964|0.051905|0.051561|0.065568|0.080366|0.068060|0.058161|0.100131|0.141175|0.302070|0.500000| |2.153769|2.407150|2.667042|2.915523|2.831698|2.528679|2.355725|2.899932|4.772527|3.051154|2.811516|2.836338|4.574171|4.239448|3.339326|0.082863|4.422274|4.616678|6.837573|8.973538|10.210062|17.574925|2.995314|2.442735|0.062578|2.250172|1.975690|2.033624|4.194768|4.503287|0.062886|0.055345|0.055786|0.072806|0.085490|0.066422|0.059687|0.104917|0.189811|0.300310|0.300368|0.500000| |2.312223|2.673523|2.646468|2.931307|3.425173|3.488758|3.024935|3.608294|5.320943|4.673776|4.363425|5.804642|8.933998|12.555659|7.137124|0.188585|7.042919|5.939941|4.788273|4.816060|10.431471|3.772109|17.575038|8.933759|0.175149|6.692837|4.809343|5.028053|13.156081|6.162351|0.064227|0.063256|0.057555|0.065872|0.076698|0.104612|0.080869|0.149525|0.110250|0.092621|0.108604|0.092154|0.500000| |1.974639|2.265437|2.279588|2.557932|2.971384|2.943571|2.533321|3.328027|5.109834|4.397064|4.726163|7.379528|13.363444|12.642882|5.678204|0.139280|5.096596|4.123299|3.651732|3.991171|8.809064|3.442648|17.587397|8.961320|0.210157|6.954443|4.566311|4.371040|10.218721|6.864300|0.054316|0.053993|0.050197|0.057448|0.068669|0.088987|0.067713|0.103184|0.086498|0.087542|0.104041|0.082924|0.300888|0.500000| |1.905240|2.104772|2.031510|2.163452|2.452341|2.584992|2.362398|2.528044|3.926653|3.033625|3.007426|3.826849|6.796143|6.368083|3.842892|0.110380|3.650022|3.457550|3.052993|3.007291|5.886343|2.614327|7.144668|8.850880|0.174486|17.536128|8.765839|6.346948|12.373950|4.611172|0.052915|0.053447|0.048023|0.051585|0.056786|0.078389|0.065994|0.095189|0.077067|0.065745|0.076520|0.067243|0.208009|0.189739|0.500000| |1.725359|1.909863|1.857003|1.998375|2.279047|2.379723|2.146526|2.420790|3.830731|2.923706|3.065469|4.016362|7.754565|6.064341|3.480357|0.097536|3.134574|2.854785|2.554737|2.602221|5.205011|2.330962|6.266522|8.706795|0.218590|17.579033|8.641728|5.772006|10.416720|4.820314|0.047341|0.048415|0.044055|0.047244|0.052926|0.073103|0.059877|0.077620|0.064420|0.060157|0.068763|0.059468|0.151032|0.186693|0.301378|0.500000| |1.851108|1.996607|1.872709|1.943988|2.192226|2.398559|2.263929|2.194344|3.453972|2.518279|2.465550|2.926183|5.177780|4.598384|3.018999|0.091456|2.796850|2.744654|2.409917|2.310895|4.434457|2.034366|4.268010|5.833776|0.137905|8.699531|17.568469|8.673878|11.032601|3.888565|0.051003|0.053211|0.046729|0.047621|0.050395|0.073648|0.065595|0.079513|0.062602|0.052326|0.058039|0.053422|0.119476|0.109137|0.224756|0.187013|0.500000| |1.759948|1.918398|1.812610|1.908316|2.180613|2.372942|2.192408|2.239320|3.555216|2.598196|2.632778|3.172151|5.809605|4.753084|3.010105|0.089898|2.663161|2.515030|2.207263|2.171289|4.267840|1.931346|4.271452|6.328230|0.173169|8.722015|17.561826|8.727176|10.784526|4.204838|0.047830|0.050472|0.044863|0.045950|0.049696|0.074260|0.063202|0.071591|0.056683|0.050491|0.055302|0.050144|0.109484|0.111649|0.176196|0.221528|0.302873|0.500000| |2.325575|2.540178|2.297865|2.364216|2.741758|3.185550|3.022042|2.646453|4.061915|3.003161|2.797406|3.187330|5.312955|5.178324|3.665088|0.121204|3.246065|3.223076|2.665553|2.484001|4.842937|2.114381|4.407694|6.015129|0.143957|5.915419|8.617038|17.592258|16.790887|4.322519|0.063014|0.068199|0.057570|0.057118|0.059522|0.101633|0.090748|0.098335|0.068507|0.054887|0.058625|0.055293|0.124165|0.102835|0.149641|0.126605|0.222197|0.182063|0.500000| |2.150590|2.388658|2.199097|2.317134|2.742104|3.141918|2.860149|2.759155|4.273844|3.195093|3.107084|3.601430|6.154245|5.552790|3.725399|0.119847|3.096346|2.908031|2.430326|2.347734|4.709579|2.027641|4.555085|6.855598|0.193979|6.117316|8.719638|17.511697|16.551151|4.847919|0.057310|0.062500|0.054145|0.054524|0.058848|0.103750|0.084405|0.085351|0.061636|0.053495|0.056654|0.052334|0.116156|0.108046|0.135756|0.139733|0.179108|0.227776|0.301249|0.500000| 1273.215741 -8296.562847 3275.718911 -170.491998 -3918.120192 2643.433860 -1274.686332 2.001155 40B6C7FFFFFFFFF1 44177CA42841C6FC 439DE9E42E2D912D 41FB32EA92000006 B805C72F9A248A01 43A62D8ADA7842DD