Version2.2 2021-02-26T11:32:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCOC(=O)C1=C(OC2=C([C@]13c4ccccc4NC3=O)C(=O)CCC2)N C07991512 RHF 6-31G(d) (6D,7F) CCCCOC(=O)C1=C(OC2=C([C@]13c4ccccc4NC3=O)C(=O)CCC2)N C01[X(C21H22N2O5)] 144 C1 464 CCCCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)CCC2 CCCCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)CCC2 CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]13C(=O)Nc4ccccc34 InChIKey=ACHYNZGQYRJFBC-OAQYLSRUSA-N InChI=1S/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m1/s1 InChI=1/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m1/s1/f/h23H CCCCOC(=O)C1=C(OC2=C([C@]13c4ccccc4NC3=O)C(=O)CCC2)N C01[X(C21H22N2O5)] 144 C01 464 CCCCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)CCC2 CCCCOC(=O)C1=C(N)OC2=C([C@]31C(=O)N[C]1[C]3[CH][CH][CH][CH]1)C(=O)CCC2 CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]13[C]4[CH][CH][CH][CH][C]4NC3=O InChIKey=ACHYNZGQYRJFBC-OAQYLSRUSA-N InChI=1S/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m1/s1 InChI=1/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m1/s1/f/h23H 2737.8502380007 -1291.3021125 1-A 11293.9060 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| -20.64691 -20.60514 -20.54643 -20.53255 -20.51224 -15.58887 -15.57326 -11.37659 -11.37314 -11.33433 -11.33400 -11.32915 -11.28397 -11.26740 -11.26320 -11.25504 -11.24633 -11.24443 -11.23576 -11.23110 -11.23047 -11.22953 -11.22598 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|17.556461|8.782088|5.461409|4.060563|5.795048|2.713662|4.681960|2.318606|2.285501|3.532247|1.786555|1.779014|1.994455|1.925654|1.877007|1.772957|1.721643|1.758297|1.859259|2.550115|1.949349|3.441133|1.575550|2.736149|1.437137|1.456354|1.598613|3.444618|0.500000| |17.539338|8.775476|6.782453|4.518292|6.664824|2.999990|4.986327|2.586174|2.615707|4.006591|1.985420|1.945360|2.166561|2.032753|1.960754|1.811928|1.741233|1.790288|1.932542|2.680998|2.102327|3.760073|1.698430|2.914428|1.551284|1.595393|1.772237|4.079453|0.301731|0.500000| |17.539554|8.775527|6.784118|4.517772|6.668290|3.000282|4.985475|2.585608|2.611695|3.993647|1.976317|1.939310|2.168003|2.086699|2.063138|1.924018|1.828255|1.843176|1.964616|2.656960|2.055174|3.589043|1.691877|2.901469|1.546560|1.575988|1.760800|4.083699|0.301711|0.301574|0.500000| |8.863325|17.517970|8.851249|6.924614|8.355870|3.784799|6.676499|3.001127|2.832883|4.216324|2.132129|2.166111|2.523928|2.396128|2.257254|2.097746|2.061321|2.165061|2.340141|3.282808|2.527837|4.486787|1.887894|3.300645|1.678204|1.688964|1.853039|4.167841|0.212973|0.210811|0.172991|0.500000| |8.863595|17.517786|8.852445|6.921434|8.361307|3.784939|6.673883|2.999938|2.827519|4.200967|2.120782|2.157670|2.525990|2.484992|2.416105|2.275825|2.208913|2.259710|2.397176|3.239129|2.447495|4.205913|1.878858|3.281818|1.672175|1.666058|1.839942|4.171817|0.213001|0.172993|0.210790|0.303893|0.500000| |6.854773|8.833361|17.522224|8.921000|13.060978|4.927889|7.551789|3.971753|3.995061|5.642826|2.682424|2.630819|3.062356|2.887951|2.827975|2.528544|2.344823|2.375577|2.619479|3.513373|2.788591|4.769940|2.195848|3.717148|1.956301|1.989047|2.283690|6.536149|0.140215|0.168634|0.203329|0.173464|0.211510|0.500000| |6.860816|8.837786|17.516836|8.919369|13.028752|4.924299|7.551046|3.972535|4.008690|5.678684|2.704799|2.645346|3.057399|2.749455|2.580295|2.289179|2.169181|2.265173|2.544338|3.568145|2.908506|5.191865|2.209726|3.743575|1.965540|2.028087|2.308462|6.518784|0.140289|0.203489|0.168827|0.211514|0.173511|0.302664|0.500000| |4.512476|6.801027|8.801782|17.623356|16.522442|7.270486|13.154610|4.771510|4.094706|5.681138|2.861546|3.001155|3.776302|3.454337|3.074496|2.741421|2.695052|2.938906|3.357028|4.843112|3.845131|6.730050|2.515058|4.403429|2.142782|2.131679|2.359254|5.663680|0.108063|0.119222|0.110855|0.204812|0.169557|0.173638|0.212153|0.500000| |4.515343|6.812950|8.804428|17.622851|16.528575|7.261986|13.137153|4.760113|4.072185|5.636407|2.831235|2.976086|3.779967|3.737236|3.517621|3.181655|3.055177|3.191457|3.532629|4.704937|3.576015|5.873074|2.492070|4.356692|2.128809|2.084409|2.330145|5.664005|0.108160|0.110920|0.119205|0.170059|0.205141|0.211896|0.173631|0.302448|0.500000| |2.071698|2.359059|2.789397|3.269000|7.078501|4.793338|7.866230|5.850571|5.201159|8.794059|5.136533|5.808279|6.517294|8.940502|17.694253|8.863426|5.636016|4.911507|5.643062|5.891532|4.429808|6.332086|4.751267|7.734027|3.917000|3.451598|3.997782|5.709987|0.052510|0.055396|0.058775|0.061958|0.066754|0.081440|0.073105|0.082513|0.094995|0.500000| |1.833079|2.072472|2.316592|2.673331|5.247959|3.397087|6.185128|3.572809|3.167588|5.367833|3.162593|3.581844|3.997955|5.666315|8.876990|17.720925|8.926057|5.618626|4.975855|4.986963|3.337474|4.915695|3.408464|6.154808|2.953177|2.552262|2.724077|3.791153|0.047579|0.048319|0.051946|0.054891|0.060342|0.066964|0.059694|0.069061|0.081049|0.213776|0.500000| |1.720801|1.964990|2.131309|2.501945|4.700420|3.089559|6.087271|3.078451|2.634018|4.416345|2.645245|3.100869|3.572377|4.974675|5.640350|8.945438|17.709451|8.926961|5.694493|5.627986|3.385687|4.997202|3.112551|6.100187|2.640262|2.256304|2.299247|3.157707|0.045350|0.045332|0.047804|0.053395|0.057533|0.059575|0.054984|0.067346|0.076346|0.124005|0.215771|0.500000| |1.782011|2.069921|2.249222|2.727415|5.109893|3.516333|7.432345|3.431879|2.799118|4.629131|2.823207|3.469967|4.218949|5.611817|4.913392|5.612967|8.848506|17.718922|8.893585|9.226505|4.628760|6.658626|3.542562|7.473555|2.838633|2.414392|2.401855|3.275833|0.046946|0.047404|0.048458|0.057753|0.059672|0.060809|0.058755|0.076722|0.081452|0.106821|0.123692|0.214479|0.500000| |1.930486|2.267360|2.526613|3.145413|6.093150|4.436816|9.610207|4.396920|3.414751|5.573258|3.458033|4.455535|5.751757|5.905046|4.268716|3.925866|4.539601|6.704852|8.963537|26.092752|9.240817|13.044975|4.433029|9.607029|3.309449|2.885707|2.836093|3.849673|0.050279|0.052428|0.051540|0.064744|0.063103|0.066184|0.068067|0.092994|0.088307|0.098862|0.089340|0.106738|0.190648|0.500000| |1.446644|1.585243|1.790401|1.996769|4.087422|2.644685|4.545701|3.216661|3.146449|6.533964|4.966266|5.548308|4.043498|3.709876|3.377570|2.957255|2.822809|3.003064|3.445498|4.779284|3.828112|6.493885|9.020605|13.632215|17.607360|8.746066|5.507872|3.561409|0.037487|0.040222|0.039946|0.043639|0.043288|0.049598|0.050119|0.055018|0.054286|0.092377|0.074877|0.069996|0.076647|0.089206|0.500000| 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