Version2.4 2021-05-29T03:23:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 13-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cccc2c1oc(c2)C(=O)C3=C(C(=O)N([C@H]3c4ccc(cc4)C(=O)OC)CC=C)[O-] C40028449 RHF 6-31G(d) (6D,7F) COc1cccc2c1oc(c2)C(=O)C3=C(C(=O)N([C@H]3c4ccc(cc4)C(=O)OC)CC=C)[O-] C01[X(C25H20N1O7)] 153 C1 535 C=CCN1C(=O)C(=C([C@@H]1c1ccc(cc1)C(=O)OC)C(=O)c1oc2c(c1)cccc2OC)[O-] C=CCN1C(=O)C(=C([C@@H]1c1ccc(cc1)C(=O)OC)C(=O)c1oc2c(c1)cccc2OC)[O-] COC(=O)c1ccc(cc1)[C@@H]2N(CC=C)C(=O)C(=C2C(=O)c3oc4c(OC)cccc4c3)[O-] InChIKey=DBUPKRHNNCCBBL-FQEVSTJZSA-M InChI=1S/C25H21NO7/c1-4-12-26-20(14-8-10-15(11-9-14)25(30)32-3)19(22(28)24(26)29)21(27)18-13-16-6-5-7-17(31-2)23(16)33-18/h4-11,13,20,28H,1,12H2,2-3H3/p-1/t20-/m0/s1 InChI=1/C25H21NO7/c1-4-12-26-20(14-8-10-15(11-9-14)25(30)32-3)19(22(28)24(26)29)21(27)18-13-16-6-5-7-17(31-2)23(16)33-18/h4-11,13,20,28H,1,12H2,2-3H3/p-1/t20-/m0/s1/fC25H20NO7/h28h/q-1 COc1cccc2c1oc(c2)C(=O)C3=C(C(=O)N([C@H]3c4ccc(cc4)C(=O)OC)CC=C)[O-] C01[X(C25H20N1O7)] 153 C01 535 C=CCN1C(=O)C(=C([C@@H]1c1ccc(cc1)C(=O)OC)C(=O)c1oc2c(c1)cccc2OC)[O-] C=CCN1C(=O)[C]([C]([C](=O)C2=[CH][C]3[C]([C]([CH][CH][CH]3)OC)O2)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)C(=O)OC)=O CO[C]1[CH][CH][CH][C]2C=C(O[C]12)C(=O)[C]3[C@H]([C]4[CH][CH][C]([CH][CH]4)C(=O)OC)N(CC=C)C(=O)C3=O InChIKey=CJMJXDXBFHEPEY-FQEVSTJZSA-N InChI=1S/C25H20NO7/c1-4-12-26-20(14-8-10-15(11-9-14)25(30)32-3)19(22(28)24(26)29)21(27)18-13-16-6-5-7-17(31-2)23(16)33-18/h4-11,13,20H,1,12H2,2-3H3/t20-/m0/s1 InChI=1/C25H20NO7/c1-4-12-26-20(14-8-10-15(11-9-14)25(30)32-3)19(22(28)24(26)29)21(27)18-13-16-6-5-7-17(31-2)23(16)33-18/h4-11,13,20H,1,12H2,2-3H3/t20-/m0/s1 3338.9498752611 -1536.8558543 1-A 14676.9118 117 418 535 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 8 6 6 6 6 6 6 8 6 6 6 8 6 6 6 8 7 6 1 6 6 6 6 6 6 6 8 8 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14195.0966 16004.5417 22729.2649 0.99945 0.03284 0.00424 -0.03290 0.99935 0.01497 -0.00375 -0.01510 0.99988 1 0.00610 0.00541 0.00381 0.12714 0.11276 0.07940 23.06 28.58 43.70 45.79 55.69 75.12 83.85 98.75 109.12 110.92 134.10 147.45 163.36 176.42 199.13 211.99 249.24 264.03 282.45 298.72 327.80 379.97 385.43 393.58 413.54 436.62 448.80 498.30 511.32 517.51 525.71 531.22 553.16 573.20 648.50 664.05 670.18 736.10 755.53 807.28 831.21 833.65 857.84 865.16 885.32 940.82 980.76 996.93 1000.15 1046.77 1067.40 1089.97 1104.15 1158.48 1168.50 1211.15 1221.81 1243.98 1260.77 1273.46 1296.45 1320.31 1334.90 1346.44 1372.49 1379.30 1398.47 1405.33 1436.30 1470.19 1482.30 1516.59 1540.42 1569.82 1582.24 1591.05 1598.81 1605.37 1615.05 1665.80 1679.35 1689.61 1734.38 1763.17 1777.42 1808.18 1815.56 1836.56 1863.43 1865.13 1869.01 1878.49 1884.89 1908.65 1916.30 1935.93 1938.77 1947.18 1977.36 1993.17 2028.68 2054.26 2064.88 2069.47 2089.73 2117.32 2120.56 2156.99 2168.14 2214.62 2280.34 2291.91 2309.59 2315.35 2339.98 2342.90 2346.57 2364.06 2373.57 2376.64 2390.90 2399.26 2425.89 2536.28 2542.62 2567.66 2596.14 2604.43 2614.98 2699.39 2807.37 2818.97 2834.21 4607.77 4631.35 4647.62 4666.93 4693.45 4705.70 4773.97 4777.24 4778.01 4796.97 4820.78 4838.50 4859.52 4859.69 4874.53 4884.03 4886.75 4892.74 4904.32 4994.85 0.436048 0.463908 0.464852 0.373706 -1536.419806 -1536.391947 -1536.391002 -1536.482148 3.057052D-04 MUNgauss RevisionA2.1 retrievium 29-May-2021 DUDE COc1cccc2c1oc(c2)C(=O)C3=C(C(=O)N([C@H]3c4ccc(cc4)C(=O)OC)CC=C)[O-] C40028449 RHF 6-31G(d) (6D,10F) C1 446.123977 |X|Y|Z| 82.167581 75.471111 47.215705 66.403235 21 6 7 8 19 1 1 |36.858105| |13.648231|73.516695| |8.050216|25.100850|36.858105| |6.705971|13.925032|13.798705|36.858105| |4.487801|9.167409|7.868298|13.553068|36.858105| |3.757996|8.095993|6.714483|7.841332|13.884338|36.858105| |3.964018|9.315629|7.802831|6.873563|8.021374|13.598489|36.858105| |5.253931|14.463638|13.682582|8.070066|6.994077|7.919616|13.775285|36.858105| |4.537133|12.082544|7.816878|5.237087|4.696346|5.361722|8.492102|14.188307|73.516695| |3.454702|8.211941|5.401614|4.234931|4.211424|5.260210|8.538112|8.767737|24.904510|36.858105| |3.250117|7.443350|5.313068|4.565877|5.022818|7.230327|13.206151|8.518868|15.202190|14.200028|36.858105| |2.859872|6.424130|3.882449|3.188651|3.156612|3.747740|5.126442|5.262913|13.494757|12.585718|7.444113|36.858105| |2.473048|5.367794|3.289480|2.835200|2.903424|3.499910|4.543855|4.295679|9.631793|8.341713|6.755037|15.669447|73.516695| |2.843390|6.294926|3.553928|2.888741|2.757357|3.106048|4.023119|4.456359|11.418717|7.488252|5.017719|13.422045|14.376736|36.858105| |2.402204|5.088452|2.831352|2.386705|2.296116|2.545658|3.129336|3.363300|7.793333|4.930929|3.776244|7.626972|11.533631|13.407507|36.858105| |2.402752|4.982323|2.663013|2.243748|2.112128|2.272630|2.725814|3.019619|6.808407|3.918468|3.098706|5.101049|7.694129|8.072326|12.378523|36.858105| |2.138043|4.316429|2.299628|1.977158|1.867699|1.989678|2.329015|2.546015|5.508361|3.152968|2.602255|3.919994|6.267477|5.399792|7.720287|15.842893|73.516695| |2.800844|5.897199|3.059837|2.513453|2.312437|2.456671|2.975362|3.433805|7.921995|4.255566|3.289088|5.129623|7.254557|8.186472|8.178416|14.113048|14.967699|53.358707| |3.277909|7.332388|3.877375|3.054551|2.794262|3.022241|3.843181|4.604679|11.798452|6.137570|4.328391|7.244649|9.016353|12.520971|7.897889|8.067519|9.646946|17.751351|36.858105| |3.894156|9.060814|4.539430|3.422641|3.025376|3.203710|4.096518|5.267769|13.994303|6.195762|4.373926|6.349757|8.090137|8.706564|6.030806|6.221974|8.197694|12.507361|17.573438|0.500000| |3.319921|7.323504|3.936874|3.151990|2.890254|3.105453|3.877490|4.576778|10.675308|5.528601|4.225600|5.745794|7.703723|7.374999|5.386142|5.504476|7.495651|10.581774|12.429771|0.249151|36.858105| |4.025260|8.908749|4.588821|3.609448|3.179698|3.283734|3.997020|4.958459|10.539089|4.893156|3.990968|4.487301|6.298200|5.097142|3.952742|4.092237|5.973210|7.489073|7.498999|0.205689|13.721745|36.858105| |3.616933|7.453257|3.985407|3.363619|3.026033|3.079342|3.553088|4.132317|7.937783|3.931508|3.474440|3.603184|5.357931|3.887018|3.204956|3.297731|5.032431|5.607231|4.987290|0.133768|7.895386|13.755421|36.858105| |2.880167|5.815774|3.231284|2.837786|2.667671|2.780593|3.162188|3.453872|6.648516|3.559875|3.220989|3.422173|5.254069|3.672023|3.136758|3.195300|4.945837|5.192702|4.400605|0.111017|6.811145|7.926878|13.738066|36.858105| |2.585511|5.300416|2.979306|2.600211|2.491826|2.673161|3.106879|3.321031|6.692727|3.792008|3.347769|3.902023|6.004753|4.311679|3.731216|3.751495|5.716212|5.963897|4.990790|0.116679|7.898944|6.890934|7.940855|13.655864|36.858105| |2.724753|5.758341|3.209445|2.710581|2.576938|2.804652|3.391330|3.707787|8.041105|4.627844|3.800939|5.097964|7.417654|6.169418|5.080970|5.059518|7.209128|8.382510|7.485758|0.155574|13.664451|7.967469|6.889489|7.923432|13.826110|36.858105| |2.562566|4.968198|2.786313|2.557122|2.439513|2.501650|2.723637|2.889118|5.317566|2.877001|2.719492|2.748889|4.377300|2.869335|2.538163|2.580089|4.123738|4.032780|3.278630|0.085174|4.452507|5.085706|7.728920|12.852631|7.554047|5.041960|36.858105| |2.641744|4.978630|2.772123|2.595124|2.452087|2.450920|2.604675|2.777484|4.965909|2.632105|2.524540|2.464716|3.942173|2.546848|2.258942|2.304212|3.717286|3.596878|2.910985|0.078001|3.780904|4.515483|6.718988|8.015402|5.255257|3.986541|15.949610|73.516695| |2.190329|4.233828|2.402033|2.232271|2.175762|2.263156|2.447771|2.528302|4.681804|2.618480|2.502351|2.572312|4.198030|2.672434|2.428314|2.449884|3.971459|3.707607|2.939584|0.075075|3.825065|4.007608|5.267798|8.105306|6.914259|4.609490|14.312911|15.334336|73.516695| |1.972057|3.730574|2.120672|2.016262|1.980091|2.036112|2.148359|2.194587|3.984569|2.226641|2.168564|2.175936|3.611422|2.233721|2.060587|2.078399|3.426511|3.094707|2.418412|0.062921|2.992052|3.156725|3.972463|5.209154|4.574817|3.437449|8.160199|12.982837|24.020650|36.858105| |2.793626|5.650965|2.828870|2.354909|2.133330|2.206541|2.592313|3.013380|6.556820|3.380237|2.745221|3.755892|5.566197|5.107491|5.118970|7.807656|12.075270|17.935840|7.435556|0.190230|6.083971|5.117653|4.010659|3.642723|3.947975|4.980441|2.907086|4.702969|4.701629|2.236844|36.858105| |2.434028|4.794479|2.449692|2.097354|1.925887|1.988304|2.288389|2.586331|5.414556|2.872424|2.418215|3.169576|4.869372|4.081215|4.205822|5.960631|10.345905|10.496840|5.346972|0.131650|5.283572|4.568989|3.941536|3.808205|4.195229|4.969207|3.100185|4.950145|5.112790|2.425562|12.636225|36.858105| |2.436930|4.687615|2.377997|2.060811|1.882250|1.916819|2.170178|2.451633|4.975340|2.603297|2.243833|2.763047|4.286950|3.375699|3.342275|4.273005|7.378738|7.267163|4.349064|0.112046|4.721825|4.510917|4.172217|4.031606|4.180762|4.517897|3.376207|5.467208|5.487248|2.618417|7.605256|14.452731|36.858105| |2.119037|4.404958|2.487219|2.150828|2.105706|2.345774|2.820511|2.926667|6.464968|4.196969|3.423249|6.245546|11.266803|7.876883|15.798968|7.979715|11.720861|7.508314|5.282780|0.122681|4.087912|3.191495|2.704969|2.698259|3.183238|4.065027|2.254765|3.591062|3.908620|1.897230|3.989390|3.475876|2.844517|73.516695| |17.551565|16.455445|7.069913|6.713300|4.553594|3.713220|3.778086|4.769963|7.201964|3.196308|3.080203|2.656675|4.126843|2.629754|2.234875|2.235522|3.555185|3.533522|3.019250|0.096304|3.187658|3.956312|3.764712|2.988364|2.612500|2.676249|2.721196|5.107823|4.086174|2.085893|2.600745|2.329267|2.373519|3.525120|0.500000| |17.550055|16.458349|7.072144|6.718987|4.555602|3.713715|3.777761|4.769189|7.200645|3.195194|3.080194|2.658939|4.167097|2.602232|2.230717|2.209080|3.527974|3.423173|2.899126|0.094402|2.869653|3.330215|3.023829|2.497512|2.284336|2.409466|2.254908|4.121744|3.491973|1.788580|2.491039|2.178782|2.164752|3.550957|0.299043|0.500000| |17.637638|17.018756|5.892010|4.891517|3.600000|3.157890|3.392549|4.398994|7.322439|3.184319|2.919781|2.738867|4.200370|2.810657|2.412011|2.475579|3.945689|3.974232|3.323145|0.110896|3.322503|4.025861|3.573727|2.837393|2.554904|2.707316|2.516608|4.606633|3.826797|1.937259|3.007335|2.599058|2.620981|3.764269|0.299797|0.299846|0.500000| |7.421576|12.437101|8.919835|17.754156|8.900637|5.630485|4.955911|5.690050|7.441431|3.454731|3.633023|2.735286|4.368011|2.543472|2.149315|2.057496|3.264764|3.134374|2.722933|0.084623|2.815476|3.253891|3.100326|2.620773|2.375654|2.444302|2.411980|4.433551|3.742346|1.927606|2.205944|1.982215|1.970507|3.462148|0.223222|0.223431|0.145344|0.500000| |3.905482|7.424905|5.637934|8.918563|17.703153|8.971733|5.672217|5.013885|6.598760|3.428870|4.031949|2.697914|4.501966|2.389861|2.035946|1.887350|3.003699|2.786773|2.416290|0.071893|2.505020|2.742543|2.670417|2.396718|2.234894|2.277914|2.246058|4.059412|3.597588|1.872942|1.910560|1.746134|1.718034|3.358165|0.112940|0.112990|0.088868|0.217669|0.500000| |3.110806|6.441046|4.869490|5.592252|8.918049|17.721238|8.814481|5.625709|7.689562|4.537520|6.369512|3.433635|5.947114|2.831445|2.374389|2.106244|3.309434|3.044883|2.696436|0.077732|2.770431|2.867880|2.739548|2.550168|2.484178|2.579435|2.336239|4.058401|3.831641|1.960943|2.009385|1.833446|1.767512|3.962983|0.086157|0.086166|0.074528|0.123936|0.214865|0.500000| |2.759036|6.037607|4.145248|3.782873|4.302216|6.111255|8.398092|5.806400|10.419421|8.900956|17.833956|6.597036|12.574087|4.474581|3.565267|2.884490|4.376711|4.037980|3.733519|0.101667|3.662331|3.397116|3.055983|2.940493|3.114454|3.476359|2.539192|4.174385|4.256447|2.096178|2.485736|2.231660|2.070708|5.983697|0.073536|0.073570|0.069735|0.086658|0.101088|0.170371|0.500000| |5.082726|11.799971|5.496053|4.086509|3.422826|3.430351|4.173427|5.575246|11.680526|4.881398|3.974225|4.281242|6.006494|4.774619|3.716202|3.864513|5.701698|7.051314|6.979783|0.228978|8.928819|17.725505|8.939173|5.647421|4.962233|5.657968|4.145607|6.955981|5.937831|2.751756|5.007163|4.212649|4.153426|5.374776|0.134157|0.111743|0.143573|0.102761|0.081111|0.081449|0.092094|0.500000| |3.912681|7.689947|4.045253|3.509038|3.094580|3.038662|3.380422|3.939658|7.135946|3.470022|3.171426|3.110210|4.719605|3.276905|2.756657|2.839456|4.427499|4.721619|4.070227|0.114365|5.625005|8.897178|17.741007|8.953345|5.653256|4.962457|7.214440|13.414194|8.578069|3.885007|3.486944|3.425764|3.719186|4.217175|0.118233|0.089436|0.107090|0.092176|0.076718|0.074824|0.077709|0.214971|0.500000| |2.264344|4.559690|2.588568|2.313738|2.256359|2.429031|2.765625|2.870875|5.674296|3.304902|3.005592|3.468656|5.568180|3.753487|3.407851|3.395483|5.331904|5.115715|4.078341|0.096480|5.633712|4.964193|5.649256|8.895022|17.754123|8.955622|6.947207|8.608374|13.938666|5.076808|3.418190|3.735734|3.733073|5.357851|0.063736|0.056426|0.062102|0.059142|0.056992|0.063904|0.079968|0.107731|0.124323|0.500000| |2.436019|5.102068|2.869975|2.457217|2.373313|2.613503|3.148083|3.346387|7.287508|4.437814|3.653982|5.372645|8.109097|6.737411|6.053773|5.776583|8.158194|8.578699|6.983471|0.140943|8.924581|5.664386|4.962350|5.640901|8.953498|17.738974|4.099804|5.921317|7.097663|3.096586|4.800912|4.829651|4.173735|8.651246|0.065907|0.060935|0.067312|0.061658|0.058702|0.067831|0.095724|0.124416|0.107716|0.216119|0.500000| |2.000460|3.767153|2.168185|2.093582|2.074534|2.124072|2.206431|2.230013|3.972488|2.217726|2.198087|2.128430|3.546461|2.146365|1.961602|1.954641|3.210782|2.906297|2.304691|0.060671|2.823992|3.026688|3.803153|4.744837|4.075574|3.161511|7.213424|12.946832|16.451562|17.622987|2.087853|2.216317|2.368904|3.221093|0.059359|0.050558|0.054023|0.055720|0.054899|0.057095|0.059127|0.074418|0.106339|0.121096|0.079082|0.500000| |1.943815|3.627145|2.031360|1.931297|1.874805|1.903606|2.002773|2.071477|3.760048|2.072462|2.004279|2.026780|3.351056|2.103470|1.954210|2.002799|3.330531|2.996913|2.307449|0.060585|2.823433|3.022298|3.794426|4.741666|4.079646|3.163159|7.207750|12.942908|16.449576|17.621380|2.212646|2.427035|2.679953|3.194313|0.057273|0.048911|0.053551|0.051821|0.049419|0.050682|0.053503|0.074222|0.105910|0.121387|0.079119|0.300601|0.500000| |1.799014|3.410576|1.946438|1.853779|1.837050|1.905725|2.011013|2.032838|3.713780|2.107404|2.058089|2.091755|3.518204|2.144107|2.007775|2.016144|3.351019|2.950127|2.278950|0.058840|2.762848|2.822999|3.400561|4.383983|4.186073|3.227914|5.943489|9.258938|16.957977|17.642641|2.118079|2.309512|2.461631|3.324837|0.052372|0.045714|0.049140|0.049127|0.048413|0.051458|0.055949|0.068728|0.090652|0.135655|0.083349|0.298686|0.298666|0.500000| |3.248884|6.572506|3.165392|2.591438|2.295609|2.337540|2.743790|3.285509|7.089863|3.472171|2.824969|3.652238|5.345284|4.738604|4.382445|5.795166|8.877140|12.558283|7.271837|0.213240|6.346737|5.975009|4.503569|3.841312|3.934874|4.801520|3.048590|5.020618|4.789187|2.281147|17.583647|8.912310|7.233098|6.176125|0.083343|0.078757|0.099401|0.067766|0.056828|0.058392|0.069867|0.173792|0.110496|0.092520|0.121104|0.059605|0.063033|0.059160|0.500000| |2.607764|5.180576|2.593296|2.185222|1.985470|2.045601|2.377017|2.736246|5.855674|3.045855|2.510927|3.396309|5.166973|4.480229|4.757468|7.315639|12.985619|12.604720|5.783808|0.157113|4.615223|4.038181|3.287632|3.017055|3.235974|3.938036|2.496072|4.100539|4.092857|1.988451|17.552622|8.983467|6.066832|6.880736|0.066863|0.065757|0.078534|0.057285|0.049731|0.052031|0.063734|0.113464|0.081892|0.080153|0.108794|0.051865|0.054838|0.052698|0.301736|0.500000| |2.171119|4.271502|2.228193|1.931366|1.800070|1.875355|2.150512|2.379792|4.963772|2.716956|2.307757|3.080536|4.844537|3.956552|4.342324|6.291798|12.013729|9.400429|4.768008|0.114296|4.618550|3.872545|3.430572|3.457411|3.960367|4.679375|2.875211|4.553481|4.898229|2.341388|8.699277|17.694167|9.151125|6.561835|0.057871|0.054708|0.063605|0.050603|0.045554|0.048530|0.060077|0.098348|0.083077|0.102122|0.135428|0.059180|0.064676|0.063011|0.172500|0.207078|0.500000| |2.177327|4.138960|2.133104|1.881257|1.737135|1.769777|1.979473|2.196369|4.381990|2.332744|2.048385|2.475774|3.919102|2.950849|2.964589|3.667989|6.512175|5.825792|3.607420|0.092538|3.970878|3.812149|3.724860|3.782471|3.938364|4.039093|3.317850|5.372498|5.556267|2.691842|5.462512|9.096963|17.700229|4.611569|0.059579|0.054236|0.064451|0.050186|0.044414|0.045741|0.053141|0.096686|0.093739|0.101961|0.105849|0.066685|0.077565|0.071003|0.142733|0.130636|0.217917|0.500000| 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