Version2.0 2020-01-23T07:50:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH+](CC)CCN1[C@H](c2c(=O)c3cc(ccc3oc2C1=O)C)c4ccc(c(c4)OCC)OCC=C C35486195 RHF 6-31G(d) (6D,7F) CC[NH+](CC)CCN1[C@H](c2c(=O)c3cc(ccc3oc2C1=O)C)c4ccc(c(c4)OCC)OCC=C C01[X(C29H35N2O5)] 207 C1 610 C=CCOc1ccc(cc1OCC)[C@@H]1N(CC[NH+](CC)CC)C(=O)c2c1c(=O)c1c(o2)ccc(c1)C C=CCOc1ccc(cc1OCC)[C@@H]1N(CC[NH+](CC)CC)C(=O)c2c1c(=O)c1c(o2)ccc(c1)C CCOc1cc(ccc1OCC=C)[C@@H]2N(CC[NH+](CC)CC)C(=O)C3=C2C(=O)c4cc(C)ccc4O3 InChIKey=ZDIFZHWUNJQLPH-SANMLTNESA-O InChI=1S/C29H34N2O5/c1-6-16-35-23-13-11-20(18-24(23)34-9-4)26-25-27(32)21-17-19(5)10-12-22(21)36-28(25)29(33)31(26)15-14-30(7-2)8-3/h6,10-13,17-18,26H,1,7-9,14-16H2,2-5H3/p+1/t26-/m0/s1 InChI=1/C29H34N2O5/c1-6-16-35-23-13-11-20(18-24(23)34-9-4)26-25-27(32)21-17-19(5)10-12-22(21)36-28(25)29(33)31(26)15-14-30(7-2)8-3/h6,10-13,17-18,26H,1,7-9,14-16H2,2-5H3/p+1/t26-/m0/s1/fC29H35N2O5/h30H/q+1 CC[NH+](CC)CCN1[C@H](c2c(=O)c3cc(ccc3oc2C1=O)C)c4ccc(c(c4)OCC)OCC=C C01[X(C29H35N2O5)] 207 C01 610 C=CCOc1ccc(cc1OCC)[C@@H]1N(CC[NH+](CC)CC)C(=O)c2c1c(=O)c1c(o2)ccc(c1)C C=CCOc1ccc(cc1OCC)[C@@H]1N(CC[NH](CC)CC)[C@H](c2c1c(=O)c1c(o2)ccc(c1)C)O CCOc1cc(ccc1OCC=C)[C@@H]2N(CC[NH](CC)CC)[C@@H](O)C3=C2C(=O)c4cc(C)ccc4O3 InChIKey=OTPMNEGFCBYZFF-WNJJXGMVSA-N InChI=1S/C29H37N2O5/c1-6-16-35-23-13-11-20(18-24(23)34-9-4)26-25-27(32)21-17-19(5)10-12-22(21)36-28(25)29(33)31(26)15-14-30(7-2)8-3/h6,10-13,17-18,26,29-30,33H,1,7-9,14-16H2,2-5H3/t26-,29-/m0/s1 InChI=1/C29H37N2O5/c1-6-16-35-23-13-11-20(18-24(23)34-9-4)26-25-27(32)21-17-19(5)10-12-22(21)36-28(25)29(33)31(26)15-14-30(7-2)8-3/h6,10-13,17-18,26,29-30,33H,1,7-9,14-16H2,2-5H3/t26-,29-/m0/s1 3869.2723035912 -1601.5657563 1-A 23010.9863 131 479 610 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1373.36 1400.56 1411.04 1417.65 1429.53 1468.19 1496.74 1499.26 1508.60 1532.07 1557.25 1572.16 1580.11 1582.17 1593.91 1601.73 1604.48 1618.67 1643.03 1663.14 1684.37 1691.02 1699.41 1703.80 1736.48 1759.70 1776.85 1787.67 1790.97 1808.60 1825.95 1837.68 1846.94 1870.01 1870.39 1888.70 1894.69 1906.75 1912.08 1955.70 1980.91 2008.99 2012.92 2030.60 2040.70 2050.95 2057.21 2062.40 2064.28 2072.04 2087.66 2099.79 2126.54 2136.50 2180.52 2198.14 2215.45 2220.24 2225.50 2236.39 2253.92 2261.57 2278.88 2279.49 2281.01 2282.58 2303.47 2311.74 2335.08 2340.14 2342.11 2344.79 2346.28 2354.57 2358.97 2360.70 2365.00 2368.57 2379.64 2384.14 2386.49 2387.22 2395.61 2396.68 2413.19 2415.18 2459.02 2546.83 2570.81 2590.87 2623.51 2702.01 2715.18 2766.11 2844.77 4602.43 4603.35 4619.67 4634.73 4646.29 4647.25 4667.19 4670.23 4673.30 4675.40 4699.29 4707.34 4710.24 4718.19 4732.45 4741.49 4746.22 4751.72 4753.35 4757.40 4759.61 4779.62 4795.82 4801.05 4816.21 4821.55 4832.59 4839.09 4850.89 4892.47 4896.45 4897.59 4909.10 4917.34 4990.84 0.644752 0.678482 0.679427 0.574814 -1600.921004 -1600.887274 -1600.886330 -1600.990942 3.508704D-04 MUNgauss RevisionA2.0 retrievium 23-Jan-2020 DUDE CC[NH+](CC)CCN1[C@H](c2c(=O)c3cc(ccc3oc2C1=O)C)c4ccc(c(c4)OCC)OCC=C C35486195 RHF 6-31G(d) (6D,10F) C1 491.254598 |X|Y|Z| 91.903443 110.819373 47.788025 78.660285 19 6 7 8 17 1 1 |36.858105| |12.515971|36.858105| |7.571400|12.660080|53.358707| |7.468957|9.299067|25.426005|0.500000| |5.985411|7.643933|17.241486|0.256389|36.858105| |4.430711|4.997187|10.298100|0.206232|12.516550|36.858105| |5.006583|7.656866|17.253090|0.259911|7.648966|5.991414|36.858105| |4.393935|5.901017|10.208308|0.208378|4.989220|4.450690|12.445371|36.858105| |3.791957|4.531754|8.034352|0.188202|4.423281|4.452407|7.603191|13.145875|53.358707| |2.933167|3.382006|5.590546|0.124049|3.400120|3.538361|5.155741|7.403284|17.537874|36.858105| 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|8.753997|17.607220|12.389686|0.182176|7.388575|4.675882|6.655777|4.912004|5.200269|2.997069|0.080572|2.638951|2.195730|3.619695|2.036494|1.771835|1.649319|1.722198|1.955207|2.164159|4.528219|2.851538|3.659756|7.389097|1.459783|2.754129|2.714681|2.413793|2.212401|2.231368|2.465481|3.562469|1.922863|1.700679|3.520642|1.880362|1.669136|1.608912|0.211223|0.208510|0.172239|0.500000| |8.888385|17.651774|12.373639|0.212676|5.638216|4.142350|7.586603|6.817754|6.593194|3.607758|0.092536|3.099176|2.502744|4.080944|2.291568|1.962311|1.808046|1.886526|2.164446|2.439098|5.201268|3.371279|4.545596|9.177958|1.583613|3.390328|3.467363|3.019566|2.668149|2.628028|2.913032|4.072657|2.140749|1.863598|4.162657|2.229737|1.931074|1.848674|0.216719|0.172818|0.212022|0.302694|0.500000| |6.960216|7.572742|12.393855|0.210671|17.666135|8.886173|5.643212|4.130019|5.063314|2.935545|0.080364|2.736891|2.293499|3.715461|2.184822|1.894016|1.783199|1.894345|2.178210|2.382520|5.050052|3.073303|3.881623|8.243134|1.566793|2.534152|2.430685|2.118992|1.949138|2.000718|2.257215|3.211281|1.771875|1.568371|3.091926|1.646821|1.471297|1.405474|0.146434|0.240243|0.159711|0.210161|0.148534|0.500000| |4.974656|6.656879|12.396330|0.181684|17.607063|8.760179|7.386725|4.664105|5.431657|3.193365|0.090927|2.837401|2.371335|3.914887|2.189326|1.899513|1.758718|1.828691|2.075260|2.313000|4.816415|3.041314|3.811655|7.393726|1.551501|2.743650|2.543372|2.218063|2.081570|2.187800|2.498267|3.533337|1.976049|1.737355|3.286048|1.718732|1.537578|1.462728|0.114562|0.144608|0.119208|0.206353|0.144709|0.302769|0.500000| |3.800989|4.442455|9.146141|0.183093|8.723782|17.587786|6.435420|4.820973|6.800030|4.045535|0.119103|3.772560|3.094489|4.972329|2.853727|2.409187|2.200365|2.295571|2.658340|3.044183|6.465801|4.130664|5.032639|9.202672|1.896074|3.146105|2.790902|2.346661|2.193084|2.356139|2.804004|3.760699|2.137603|1.845238|3.396765|1.756817|1.560264|1.459079|0.087587|0.108662|0.103772|0.115894|0.108061|0.172793|0.208537|0.500000| |4.569801|4.764538|9.339229|0.218883|8.804637|17.582756|5.256088|4.296821|6.192247|3.583354|0.098383|3.566779|2.936873|4.593539|2.850147|2.400625|2.249902|2.430736|2.889600|3.216711|7.104745|4.245111|5.272744|11.249300|1.924171|2.862913|2.667312|2.247764|2.053292|2.139349|2.489833|3.395159|1.892388|1.651482|3.202826|1.690658|1.499302|1.409876|0.100914|0.137685|0.129587|0.118011|0.111338|0.211916|0.172249|0.300732|0.500000| |3.834873|4.160640|7.545993|0.147880|8.943692|17.587200|4.627575|3.583726|4.862041|2.989436|0.085643|2.881696|2.472025|4.011743|2.370512|2.062547|1.939637|2.052188|2.347390|2.567539|5.328146|3.192190|3.747785|7.336610|1.701010|2.474581|2.281081|1.976176|1.851774|1.952195|2.242938|3.167029|1.793936|1.585512|2.930026|1.540720|1.385704|1.310938|0.088847|0.118665|0.101285|0.113500|0.096925|0.216479|0.211539|0.302958|0.301744|0.500000| |4.137222|5.646393|12.317544|0.209441|7.585880|6.924212|17.666258|8.868436|9.801707|5.300125|0.157299|4.191932|3.263168|5.356738|2.826312|2.364899|2.108133|2.149997|2.466601|2.903488|6.165613|4.289422|5.716872|9.608894|1.822462|4.162559|3.576267|2.948343|2.753860|3.000052|3.668670|4.677022|2.617250|2.198476|4.166071|2.110983|1.843625|1.715245|0.096921|0.107878|0.111038|0.145516|0.148703|0.148717|0.212685|0.238519|0.158113|0.146394|0.500000| |4.718239|7.498431|12.414988|0.183718|6.571263|4.919620|17.608957|8.827449|7.620368|4.275317|0.119628|3.387860|2.721481|4.547600|2.390373|2.043937|1.844719|1.881155|2.131110|2.452658|5.120452|3.454168|4.531688|8.054225|1.619018|3.833009|3.506992|3.011499|2.811881|2.972005|3.449110|4.660222|2.539615|2.166361|4.319198|2.209391|1.930205|1.820365|0.114595|0.116302|0.119298|0.207741|0.215955|0.143694|0.201792|0.142781|0.118391|0.113331|0.302209|0.500000| |3.640304|4.764644|7.582254|0.147973|4.145495|3.757558|8.985903|17.638847|12.667798|7.376230|0.191277|4.790925|3.621392|6.083358|2.970401|2.473528|2.157106|2.154829|2.446415|2.938119|6.117791|4.471226|5.779686|8.715467|1.866049|7.107605|5.947176|4.653019|4.227422|4.592567|5.838841|6.584390|3.434559|2.747724|5.982539|2.925030|2.439759|2.226460|0.091105|0.088608|0.102377|0.118288|0.153953|0.097102|0.113711|0.115035|0.098967|0.087428|0.207384|0.225488|0.500000| |4.952723|6.539102|9.556307|0.201454|4.559754|3.935776|8.777978|17.576297|12.439640|5.902675|0.138282|4.534617|3.387280|5.441488|2.939644|2.429056|2.165469|2.225194|2.583603|3.063869|6.679397|4.774586|6.990325|11.797541|1.858869|5.573964|5.713418|4.437886|3.706311|3.660933|4.296305|5.319482|2.725153|2.271910|5.404199|2.802369|2.325179|2.156400|0.121184|0.112204|0.146083|0.143478|0.238633|0.110839|0.116704|0.112287|0.108642|0.089915|0.173819|0.203948|0.305120|0.500000| |1.758224|1.829362|2.788808|0.061530|1.918151|2.098137|2.179870|2.449399|4.057283|3.579258|0.096172|4.650761|7.152076|13.180974|8.977801|17.740078|8.921673|5.655300|4.950616|5.674091|7.471950|4.031400|3.090218|4.745226|6.933853|3.320317|3.075005|2.735379|2.614043|2.767504|3.111765|4.455576|2.511803|2.186547|4.097415|2.137300|1.903030|1.690748|0.045285|0.047064|0.052406|0.046950|0.051830|0.049504|0.050365|0.063017|0.061416|0.053876|0.063024|0.054860|0.067000|0.064233|0.500000| |1.780832|1.754330|2.623982|0.059170|1.845834|2.039768|1.909586|2.058448|3.298935|2.531394|0.066199|3.162401|3.578399|5.564094|4.957090|5.677836|8.879556|17.709120|9.011971|5.686705|7.599111|3.397903|2.756893|4.656326|7.017619|2.296768|2.278072|2.039852|1.874227|1.885580|2.066235|3.045486|1.680041|1.509081|3.016525|1.649137|1.485863|1.367976|0.045882|0.048706|0.054093|0.044732|0.048552|0.049360|0.047268|0.058297|0.062364|0.053284|0.054164|0.047949|0.053829|0.055925|0.124149|0.500000| |2.299149|2.229087|3.390438|0.079317|2.350483|2.630626|2.400027|2.599553|4.294062|3.123504|0.079134|4.040846|4.115755|5.926962|5.633210|4.950602|5.588877|8.890359|17.745946|8.939826|13.323242|4.943066|3.897449|6.754793|4.079475|2.710427|2.709672|2.330554|2.076363|2.076868|2.329424|3.274923|1.785857|1.576307|3.272644|1.784216|1.577310|1.455176|0.058012|0.062773|0.071816|0.055541|0.061170|0.062878|0.058503|0.074124|0.083805|0.067065|0.067468|0.058772|0.065614|0.071024|0.107527|0.215345|0.500000| |1.505971|1.511901|2.234720|0.049303|1.562489|1.691588|1.673160|1.824507|2.873434|2.304059|0.061113|2.783950|3.354263|5.686030|4.286376|5.890533|8.848411|6.704784|4.596729|3.978901|5.529095|2.747975|2.271219|3.744306|17.552967|2.192784|2.171572|2.013549|1.900598|1.916632|2.048369|3.154805|1.748511|1.592777|3.111688|1.701831|1.555068|1.418802|0.039333|0.040808|0.045053|0.039009|0.042450|0.041517|0.040844|0.048983|0.050184|0.044360|0.047463|0.042742|0.049123|0.049480|0.151372|0.190732|0.108013|0.500000| |1.501869|1.514137|2.266337|0.049870|1.610244|1.774437|1.695644|1.818136|2.871663|2.296610|0.062219|2.776040|3.350594|5.695285|4.281383|5.881408|8.847593|6.716983|4.600247|3.977650|5.529320|2.743824|2.269937|3.746005|17.553196|2.126412|2.052634|1.880709|1.791265|1.842224|1.999296|3.050842|1.721424|1.566484|2.918787|1.575793|1.443990|1.321899|0.038975|0.041064|0.044642|0.039244|0.042095|0.042649|0.042141|0.051711|0.052609|0.046906|0.048780|0.043194|0.048849|0.048649|0.151051|0.191423|0.108127|0.302151|0.500000| |1.496116|1.526422|2.280382|0.049949|1.598624|1.740793|1.737804|1.896473|3.006016|2.483959|0.067219|3.002191|3.818023|6.812251|4.725615|7.236467|8.848298|5.558831|4.159250|3.961976|5.493405|2.834377|2.322368|3.751784|17.595001|2.355082|2.265784|2.095181|2.016036|2.081922|2.244489|3.454806|1.948800|1.768640|3.283462|1.761676|1.612036|1.458331|0.038947|0.040501|0.044400|0.039556|0.042902|0.042031|0.042102|0.051190|0.051066|0.045639|0.049881|0.044410|0.051653|0.050654|0.219718|0.140584|0.095634|0.301846|0.301827|0.500000| |3.021143|3.292072|4.782449|0.107684|2.810789|2.739484|3.936386|5.702245|9.095060|6.922616|0.139955|6.161025|4.729166|7.449708|3.961642|3.198881|2.749924|2.752765|3.174383|3.925829|8.063263|5.794259|6.035905|8.694242|2.312148|8.911960|17.704408|8.939034|5.648347|4.938591|5.639666|6.523205|3.127842|2.552511|7.467564|3.910424|2.992764|2.631901|0.078063|0.073847|0.093501|0.079226|0.103896|0.071554|0.072638|0.079891|0.079246|0.065882|0.099589|0.097428|0.153288|0.173864|0.084719|0.067413|0.083459|0.062141|0.058370|0.063385|0.500000| |2.374117|2.561003|3.522337|0.075265|2.165970|2.079154|2.880015|3.726007|5.163947|4.090092|0.096609|3.678056|3.314343|5.765132|2.882536|2.545373|2.245447|2.193161|2.386984|2.758296|5.219398|3.378421|3.428136|5.425413|1.987567|5.665212|8.941700|17.768595|8.940355|5.626687|4.970515|7.598607|3.322287|2.807544|12.575864|7.447894|4.706597|3.924859|0.064129|0.058756|0.070788|0.064536|0.081055|0.056276|0.057823|0.060122|0.058855|0.051679|0.073764|0.076609|0.109908|0.112945|0.070240|0.055199|0.062970|0.054413|0.050214|0.055553|0.217760|0.500000| |2.218086|2.557017|3.939036|0.081202|2.548282|2.582102|3.630030|4.472020|6.668815|7.086577|0.231147|5.101832|4.697047|9.563487|3.442000|2.987677|2.463865|2.295025|2.469212|3.002541|5.553821|3.885488|3.798208|5.522671|2.167697|8.912543|5.671332|4.970033|5.631624|8.967799|17.761768|12.637233|7.476605|4.697935|7.610510|3.325491|2.813472|2.421333|0.057267|0.057156|0.063475|0.066690|0.076262|0.062497|0.070525|0.081068|0.069802|0.064079|0.105010|0.094969|0.149974|0.107324|0.086938|0.056439|0.062906|0.056079|0.055804|0.062513|0.124189|0.107885|0.500000| |1.749834|1.958045|2.910972|0.059748|1.950067|1.978890|2.527530|2.904089|4.187274|3.895477|0.117753|3.391611|3.513143|7.547547|2.796421|2.623901|2.209717|2.009284|2.074851|2.411852|4.256631|2.761081|2.629951|4.033353|2.033304|4.632645|3.803204|3.857017|4.832448|7.175297|6.812139|16.531943|17.550798|8.836473|7.633372|3.291583|2.981102|2.521397|0.046052|0.045680|0.049804|0.052043|0.057791|0.049100|0.054407|0.060699|0.053743|0.050622|0.072549|0.068238|0.092058|0.074014|0.079594|0.050238|0.052793|0.052988|0.052370|0.060162|0.087884|0.089436|0.226053|0.500000| |1.866206|2.137180|3.162002|0.063433|2.109174|2.094839|2.827886|3.205227|4.354640|3.859252|0.119227|3.152861|3.049452|6.129981|2.468347|2.267625|1.948899|1.818964|1.909750|2.210349|4.028584|2.645377|2.649859|4.113004|1.783522|4.558297|3.724322|3.766979|4.710959|7.017010|6.738687|16.519245|17.531940|8.850056|7.471585|3.206566|2.909918|2.529289|0.049240|0.048502|0.052343|0.057538|0.063539|0.052703|0.059947|0.064396|0.055847|0.053504|0.080937|0.078602|0.106322|0.080742|0.066684|0.045831|0.049433|0.046711|0.046493|0.051841|0.086193|0.087481|0.229191|0.300610|0.500000| |1.566188|1.751392|2.501777|0.050233|1.686956|1.658685|2.138052|2.371064|3.176757|2.661879|0.077584|2.324132|2.303644|4.548474|1.966698|1.865374|1.647225|1.539637|1.589722|1.786021|3.213217|2.033023|2.030256|3.253806|1.546612|3.124169|2.857249|3.120753|3.985828|4.871820|4.019524|12.964377|8.866080|17.583841|7.468094|3.300129|3.295261|2.887190|0.042117|0.040841|0.043833|0.047596|0.052090|0.043158|0.047914|0.049691|0.044594|0.043029|0.059810|0.060354|0.075437|0.062609|0.054985|0.039410|0.041489|0.041152|0.040394|0.045114|0.068369|0.076953|0.115704|0.173311|0.212151|0.500000| |1.495027|1.648219|2.371292|0.048330|1.602017|1.599250|1.998664|2.240258|3.108827|2.672584|0.077161|2.413971|2.484145|5.044079|2.120235|2.048427|1.795308|1.649466|1.680644|1.886700|3.324154|2.083324|2.020489|3.212788|1.700662|3.145407|2.889488|3.166994|4.051230|4.916096|4.031728|12.942113|8.870977|17.587529|7.612332|3.386467|3.392964|2.870810|0.040056|0.039103|0.042294|0.044333|0.048762|0.041107|0.044939|0.047932|0.043496|0.041486|0.056172|0.055256|0.069773|0.059283|0.061559|0.042095|0.043402|0.045236|0.044063|0.050270|0.069142|0.078166|0.115264|0.212213|0.173471|0.301034|0.500000| |1.501058|1.671306|2.430219|0.049028|1.664042|1.668188|2.069838|2.264214|3.116903|2.662477|0.079739|2.371980|2.417078|4.899980|2.055639|1.974979|1.732795|1.598847|1.635264|1.837636|3.258811|2.050695|2.008341|3.199113|1.637920|2.999412|2.655945|2.776053|3.385626|4.244207|3.842628|10.249533|8.884414|17.559097|5.996691|2.738395|2.685341|2.364319|0.040029|0.039510|0.042093|0.045381|0.048995|0.042419|0.047208|0.050467|0.044844|0.043507|0.059182|0.057618|0.070949|0.058774|0.059113|0.040834|0.042351|0.043159|0.042921|0.048281|0.064285|0.068263|0.118354|0.212190|0.212844|0.300366|0.300446|0.500000| |1.986090|2.141078|2.875411|0.059666|1.821148|1.731451|2.338160|2.818349|3.718750|2.897499|0.073450|2.607182|2.443748|4.400183|2.174110|1.998654|1.801823|1.749287|1.856678|2.075653|3.852220|2.417382|2.475414|4.057390|1.648451|3.717009|4.557863|6.722588|7.004682|4.705466|3.765954|7.455561|3.201857|2.905545|16.461173|17.556406|8.911568|7.266447|0.054877|0.049771|0.057550|0.055774|0.067144|0.047811|0.049674|0.049820|0.048266|0.043880|0.060478|0.064718|0.085108|0.083803|0.056128|0.044890|0.049395|0.045373|0.042168|0.046517|0.113146|0.227723|0.087494|0.082196|0.083139|0.083321|0.082240|0.069383|0.500000| 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