Version2.4 2021-05-26T07:38:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 27-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)O)Cc4ccco4)[O-] C09969610 RHF 6-31G(d) (6D,7F) C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)O)Cc4ccco4)[O-] C01[X(C25H20N1O6)] 150 C1 520 C=CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)O)Cc1ccco1 C=CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)O)Cc1ccco1 Oc1ccc(cc1)[C@H]2N(Cc3occc3)C(=O)C(=C2C(=O)c4ccc(OCC=C)cc4)[O-] InChIKey=LNDJZEASPYRSAV-JOCHJYFZSA-M InChI=1S/C25H21NO6/c1-2-13-31-19-11-7-17(8-12-19)23(28)21-22(16-5-9-18(27)10-6-16)26(25(30)24(21)29)15-20-4-3-14-32-20/h2-12,14,22,27,29H,1,13,15H2/p-1/t22-/m1/s1 InChI=1/C25H21NO6/c1-2-13-31-19-11-7-17(8-12-19)23(28)21-22(16-5-9-18(27)10-6-16)26(25(30)24(21)29)15-20-4-3-14-32-20/h2-12,14,22,27,29H,1,13,15H2/p-1/t22-/m1/s1/fC25H20NO6/h29h/q-1 C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)O)Cc4ccco4)[O-] 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1316.97 1327.57 1330.87 1333.91 1359.60 1375.88 1400.71 1424.75 1466.90 1468.76 1496.93 1541.23 1541.56 1552.67 1566.24 1571.69 1578.88 1583.87 1587.30 1598.95 1606.09 1653.71 1686.97 1711.93 1721.07 1728.30 1747.39 1785.87 1823.39 1840.84 1846.39 1860.29 1863.55 1871.26 1878.57 1895.65 1927.67 1945.30 1953.54 1979.46 1991.49 2003.38 2007.29 2021.90 2061.07 2082.94 2086.58 2097.89 2174.05 2190.51 2209.47 2212.63 2246.04 2256.07 2305.75 2312.39 2313.83 2343.88 2400.54 2430.86 2432.81 2455.75 2548.18 2585.47 2591.51 2597.84 2613.97 2620.98 2712.45 2791.95 2828.71 4585.77 4601.74 4642.66 4654.08 4751.02 4784.12 4787.81 4823.20 4832.82 4852.40 4854.71 4865.97 4875.03 4882.98 4889.81 4898.00 4928.75 4950.59 5000.52 5929.97 0.430434 0.457046 0.457991 0.368001 -1461.516060 -1461.489448 -1461.488504 -1461.578493 3.018246D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)O)Cc4ccco4)[O-] C09969610 RHF 6-31G(d) (6D,10F) C1 430.129063 |X|Y|Z| 59.322199 54.063299 91.916783 66.553597 24 6 7 8 22 1 1 |36.858105| |14.460483|36.858105| |7.635714|12.699776|36.858105| |5.494331|8.134157|13.626498|73.516695| |4.039702|5.243865|7.994845|24.896989|36.858105| |3.302500|4.091783|5.253498|14.519828|13.677790|36.858105| |2.705690|3.205479|3.986885|9.397530|7.942383|13.842192|36.858105| |2.557588|2.972466|3.772543|8.144886|6.802063|7.880686|13.647075|36.858105| |2.864162|3.347855|4.507344|9.215367|7.947307|6.913914|8.015926|13.795228|36.858105| |3.617319|4.422778|6.721166|13.951078|13.784277|7.942470|6.889867|7.856958|13.665720|36.858105| |2.125863|2.403997|2.908221|5.966480|4.409489|5.018778|7.570640|12.516307|7.465488|4.965854|36.858105| |1.978651|2.240234|2.644840|5.433271|3.869831|4.550207|6.650826|8.212228|5.501807|4.112841|15.689826|73.516695| |1.978355|2.186688|2.616914|5.170590|3.659355|3.908429|5.168788|7.501570|6.085828|4.245929|13.316584|14.366228|36.858105| |1.733464|1.892082|2.210132|4.273664|2.897725|3.062613|3.829749|4.934209|4.316093|3.285715|7.561029|11.411406|13.482652|36.858105| |1.662152|1.784783|2.068163|3.918415|2.594337|2.666343|3.171510|3.931545|3.703077|2.952069|5.076768|7.656716|8.080655|12.355091|36.858105| |1.513730|1.611420|1.840266|3.447510|2.233771|2.283657|2.649566|3.160428|3.025768|2.506394|3.905000|6.237988|5.408467|7.725414|15.872815|73.516695| |1.815349|1.943291|2.276960|4.309836|2.873594|2.908099|3.421103|4.293167|4.173719|3.319269|5.127833|7.260141|8.191169|8.160799|14.032612|14.904124|53.358707| |2.065694|2.248698|2.702568|5.249358|3.658022|3.739437|4.588322|6.224568|5.858037|4.318356|7.284830|9.084828|12.524479|7.903760|8.055615|9.636646|17.761218|36.858105| |2.253645|2.454776|3.016496|5.745183|4.035583|3.891634|4.559380|6.330233|6.990497|5.084862|6.340427|8.062268|8.681157|6.013803|6.189022|8.144746|12.526349|17.540085|0.500000| |2.115269|2.288234|2.711893|5.384212|3.693085|3.913516|4.709815|5.602433|5.006079|4.055988|5.852012|7.914140|7.384369|5.396550|5.505733|7.512346|10.544260|12.442254|0.250123|36.858105| |2.364921|2.533521|3.016220|5.960702|4.005217|4.081200|4.510392|5.015193|4.877015|4.321936|4.578510|6.468510|5.111861|3.957462|4.077008|5.954208|7.430206|7.483062|0.205893|13.736066|36.858105| |2.319507|2.449307|2.816505|5.596176|3.576917|3.736445|3.946788|4.004701|3.812855|3.603520|3.670584|5.516527|3.890303|3.203941|3.281987|5.013658|5.557224|4.969967|0.133732|7.852549|13.725493|36.858105| |2.047535|2.163780|2.432600|4.866634|3.080937|3.359119|3.646792|3.599407|3.265837|3.039647|3.487105|5.433979|3.678145|3.140787|3.190658|4.949467|5.164769|4.398644|0.111219|6.803640|7.967318|13.795280|36.858105| |1.877819|2.003565|2.262364|4.534994|2.930232|3.264386|3.751891|3.797862|3.299976|2.939403|3.961261|6.211656|4.303718|3.730162|3.750980|5.740827|5.936705|4.982655|0.116730|7.879113|6.922608|7.953608|13.722356|36.858105| |1.904834|2.052301|2.366151|4.731180|3.157661|3.492141|4.228985|4.626147|3.923020|3.297146|5.171701|7.662216|6.149330|5.081387|5.073030|7.264057|8.368230|7.486489|0.155847|13.695876|8.019930|6.890884|7.939978|13.782186|36.858105| |1.961885|2.046300|2.238907|4.443599|2.712570|2.945843|3.080832|2.952326|2.719995|2.614800|2.841851|4.581918|2.926697|2.582027|2.618052|4.183448|4.088689|3.346978|0.086946|4.578364|5.258134|8.095184|13.993701|7.920215|5.208873|73.516695| |1.752490|1.843719|2.131415|3.955633|2.559720|2.540021|2.858758|3.410910|3.450018|2.920327|3.761913|5.581749|5.117040|5.114890|7.779812|11.968101|18.058705|7.469472|0.188637|6.189352|5.125918|4.018451|3.681989|4.022013|5.112412|5.300391|36.858105| |1.860209|1.940294|2.256632|4.081365|2.610409|2.496175|2.721834|3.249784|3.503763|3.052337|3.378401|5.020378|4.302276|4.110516|5.432855|8.700554|10.535190|6.032943|0.185438|5.011957|4.736950|3.724715|3.244194|3.325169|3.980580|4.801414|12.712007|36.858105| |1.966986|2.021324|2.338849|4.160657|2.605577|2.444512|2.583029|2.995005|3.297809|3.018789|2.965563|4.458258|3.550006|3.286006|3.989333|6.491721|7.200334|4.810186|0.153435|4.462410|4.718087|3.849322|3.234331|3.145170|3.567458|4.881497|7.323164|14.179557|36.858105| |1.986016|2.025540|2.338224|4.047164|2.495654|2.289328|2.377330|2.749601|3.121502|2.929189|2.685551|4.100141|3.113893|2.917996|3.414485|5.681766|5.695095|3.917857|0.127842|3.518061|3.701159|3.110974|2.654049|2.580513|2.888878|4.117177|5.128490|8.551994|13.219245|36.858105| |1.885473|1.946901|2.257206|3.925166|2.450677|2.261035|2.386763|2.819280|3.205012|2.918682|2.828160|4.325947|3.338842|3.219807|3.825754|6.441828|6.161888|4.069856|0.132367|3.415102|3.395693|2.817934|2.463718|2.467340|2.826968|3.807186|5.324148|8.770528|8.610532|14.232297|36.858105| |1.815704|1.897929|2.209202|3.938637|2.510614|2.371293|2.576096|3.108530|3.432343|2.985471|3.252826|4.904893|4.071466|4.033508|5.186712|8.636087|8.669159|5.132612|0.162032|4.032967|3.776294|3.046078|2.700050|2.785381|3.306967|4.087607|7.821003|14.153697|8.654537|8.635762|14.188975|73.516695| |1.607780|1.754635|2.022012|3.898603|2.599765|2.768334|3.415099|4.180075|3.656096|2.885800|6.172002|11.029723|7.884538|15.759485|7.976007|11.749543|7.493113|5.280375|0.122313|4.091666|3.194856|2.705003|2.701734|3.181856|4.062014|4.069841|3.983592|3.336417|2.751507|2.510949|2.777253|5.984741|73.516695| |17.711139|9.103397|5.478892|7.816938|3.376756|2.886953|2.406647|2.264047|2.483496|3.031398|1.917751|3.209692|1.789127|1.585421|1.522491|2.482386|2.245786|1.856550|0.055637|1.905604|2.110954|2.094291|1.878123|1.728146|1.740201|3.238904|1.598280|1.686661|1.778704|1.795222|1.708684|2.930224|2.633832|0.500000| |17.689700|9.087390|6.914006|8.832236|3.869672|3.140910|2.627849|2.537409|2.883133|3.620027|2.119288|3.467306|2.004018|1.756135|1.704098|2.760842|2.557086|2.129248|0.065173|2.181842|2.473385|2.420379|2.106088|1.915842|1.945119|3.578390|1.834001|1.972184|2.116736|2.152776|2.017480|3.413414|2.876302|0.289165|0.500000| |9.153743|17.680670|8.709895|13.064044|4.887849|4.046200|3.156924|2.861436|3.128418|4.003374|2.335854|3.940800|2.097355|1.826381|1.706365|2.746565|2.499195|2.117264|0.063287|2.152996|2.342600|2.277707|2.051593|1.919537|1.960953|3.469697|1.730053|1.798774|1.852538|1.847766|1.793013|3.135817|3.041081|0.218104|0.173431|0.500000| |6.094728|8.943341|17.510648|16.581490|7.166021|4.831972|3.849695|3.775214|4.642790|6.869885|2.939882|4.784958|2.633991|2.241164|2.082363|3.300604|3.084450|2.670186|0.083207|2.596842|2.810308|2.574091|2.248596|2.132425|2.264484|3.657219|2.106024|2.240421|2.295099|2.330225|2.291672|3.976311|3.671141|0.130950|0.155833|0.203974|0.500000| |7.229266|8.908709|17.544104|16.486960|7.026848|4.746395|3.785007|3.722025|4.577801|6.750700|2.894974|4.586422|2.679371|2.256284|2.150099|3.396656|3.278742|2.858247|0.090435|2.880646|3.295388|3.054095|2.569303|2.355391|2.465459|4.179577|2.287416|2.466487|2.608063|2.620413|2.484036|4.263409|3.625384|0.142728|0.216085|0.172472|0.301034|0.500000| |3.320914|4.113391|4.870880|13.465300|8.952782|17.722432|8.891942|5.607845|4.973747|5.664241|4.089679|6.923721|3.295239|2.682285|2.364926|3.661614|3.473015|3.168704|0.090005|3.395002|3.568988|3.446323|3.191069|3.066776|3.157100|5.152477|2.268835|2.220814|2.192192|2.056641|2.019435|3.743676|4.389682|0.082184|0.085834|0.117438|0.121329|0.119474|0.500000| |2.414565|2.809560|3.330619|7.594988|5.647877|8.952922|17.737686|8.944588|5.692474|4.962746|7.112283|12.703793|4.888699|3.778379|3.085967|4.628942|4.414536|4.197468|0.110333|4.436210|4.102638|3.743512|3.662333|3.899881|4.311408|5.570705|2.709374|2.518973|2.373620|2.170228|2.182880|4.221543|6.147998|0.060760|0.064919|0.078136|0.089332|0.087876|0.213915|0.500000| |2.629109|2.992104|3.911823|7.443168|5.663981|4.974152|5.677421|8.959686|17.725488|8.941033|6.904051|9.053630|6.502146|4.727348|4.139438|5.960009|6.377336|6.404895|0.231823|4.885325|4.616668|3.542249|3.044081|3.112755|3.769590|4.512429|3.825596|3.999313|3.665026|3.535513|3.760841|7.235116|6.985616|0.063812|0.074571|0.077310|0.114626|0.113236|0.107894|0.124823|0.500000| |3.914600|4.703342|7.436036|12.442813|8.871176|5.631671|4.963601|5.630298|8.929562|17.746749|4.067781|6.129672|3.693772|2.978861|2.760121|4.236766|4.228232|3.863933|0.129460|3.577821|3.871876|3.267064|2.744453|2.630013|2.920573|4.260914|2.815746|3.050060|3.082472|3.099095|3.077556|5.410997|4.688099|0.089466|0.111653|0.113683|0.228154|0.225675|0.124144|0.107742|0.217482|0.500000| 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|1.814636|1.896931|2.061424|4.092895|2.497400|2.746530|2.910432|2.777239|2.522604|2.404008|2.737431|4.498506|2.811598|2.528488|2.549049|4.112728|3.887666|3.125320|0.079924|4.155951|4.440176|6.059975|10.017511|7.827239|5.006099|35.785291|2.809866|2.507560|2.507687|2.133449|1.998640|3.837181|4.037664|0.047126|0.051361|0.050728|0.053066|0.059472|0.075698|0.084101|0.065639|0.061158|0.101186|0.151733|0.232309|0.117351|0.500000| |1.761014|1.843359|2.115172|3.952374|2.536957|2.542175|2.837016|3.281559|3.263516|2.826853|3.533389|5.290221|4.591219|4.412208|6.005514|9.432109|12.443466|6.692086|0.166111|6.825546|5.861165|4.726770|4.362849|4.726144|5.831628|6.163072|17.554004|9.080523|6.973614|4.668612|4.464268|10.230835|6.268512|0.044697|0.051279|0.048008|0.057258|0.063251|0.063717|0.075341|0.096843|0.075180|0.149362|0.111225|0.111288|0.148045|0.089942|0.500000| |1.597441|1.674330|1.911202|3.530834|2.256488|2.251692|2.524262|2.959899|2.963621|2.541404|3.322740|5.110198|4.406758|4.797641|7.694181|14.357225|12.781738|5.600060|0.140923|4.771483|4.019757|3.348206|3.187531|3.525241|4.320031|4.740827|17.619496|8.976661|5.826457|4.495670|4.851363|12.464674|6.980438|0.040773|0.046270|0.043923|0.052752|0.056483|0.056536|0.067442|0.090889|0.068446|0.107827|0.081989|0.088237|0.122256|0.071091|0.301310|0.500000| |1.995909|2.036121|2.334918|4.179083|2.590635|2.448372|2.561347|2.895842|3.132725|2.926879|2.828146|4.277737|3.315646|3.029777|3.592585|5.844279|6.428515|4.483907|0.138181|4.572868|5.166004|4.388124|3.606935|3.384549|3.705193|5.462095|6.358831|8.836200|17.793819|8.429119|5.857045|10.474342|4.542763|0.050223|0.059891|0.051733|0.062614|0.072670|0.061581|0.065754|0.093334|0.082213|0.161700|0.117867|0.080770|0.091163|0.076759|0.194986|0.142128|0.500000| 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