Version2.0 2020-02-01T09:01:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 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 3869.2757050932 -1601.5657563 1-A 23010.8974 131 479 610 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1373.36 1400.55 1411.04 1417.65 1429.53 1468.19 1496.74 1499.26 1508.61 1532.07 1557.25 1572.17 1580.12 1582.17 1593.90 1601.73 1604.49 1618.67 1643.03 1663.15 1684.37 1691.03 1699.42 1703.80 1736.48 1759.70 1776.85 1787.67 1790.98 1808.60 1825.95 1837.68 1846.94 1870.01 1870.39 1888.70 1894.68 1906.75 1912.08 1955.70 1980.91 2008.99 2012.92 2030.61 2040.70 2050.95 2057.22 2062.40 2064.28 2072.04 2087.66 2099.79 2126.53 2136.49 2180.52 2198.13 2215.45 2220.24 2225.50 2236.40 2253.92 2261.57 2278.88 2279.49 2281.01 2282.58 2303.47 2311.74 2335.09 2340.15 2342.11 2344.79 2346.28 2354.57 2358.97 2360.70 2365.00 2368.57 2379.64 2384.15 2386.48 2387.22 2395.61 2396.68 2413.19 2415.18 2459.02 2546.83 2570.81 2590.87 2623.51 2702.00 2715.18 2766.11 2844.76 4602.43 4603.35 4619.67 4634.73 4646.28 4647.25 4667.19 4670.23 4673.29 4675.43 4699.29 4707.34 4710.25 4718.19 4732.44 4741.48 4746.21 4751.72 4753.35 4757.40 4759.61 4779.61 4795.82 4801.05 4816.20 4821.53 4832.59 4839.08 4850.89 4892.46 4896.46 4897.59 4909.09 4917.33 4990.82 0.644752 0.678482 0.679426 0.574814 -1600.921004 -1600.887274 -1600.886330 -1600.990942 3.508704D-04 MUNgauss RevisionA2.0 retrievium 01-Feb-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| 91.903546 110.818783 47.788265 78.660307 19 6 7 8 17 1 1 |36.858105| |12.515973|36.858105| |7.571364|12.660091|53.358707| |7.468823|9.299061|25.426006|0.500000| |5.985384|7.643868|17.241436|0.256387|36.858105| |4.430753|4.997208|10.298175|0.206235|12.516579|36.858105| |5.006558|7.656862|17.253128|0.259914|7.649029|5.991427|36.858105| |4.393847|5.900938|10.208218|0.208378|4.989224|4.450721|12.445325|36.858105| |3.791902|4.531729|8.034339|0.188204|4.423309|4.452482|7.603183|13.145869|53.358707| |2.933134|3.381990|5.590523|0.124049|3.400127|3.538388|5.155704|7.403301|17.537858|36.858105| 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|8.753996|17.607218|12.389689|0.182175|7.388439|4.675846|6.655841|4.912001|5.200274|2.997069|0.080571|2.638952|2.195730|3.619694|2.036493|1.771834|1.649319|1.722198|1.955207|2.164159|4.528222|2.851541|3.659763|7.389115|1.459782|2.754131|2.714708|2.413810|2.212397|2.231347|2.465456|3.562418|1.922840|1.700661|3.520632|1.880373|1.669140|1.608914|0.211224|0.208508|0.172239|0.500000| |8.888429|17.651776|12.373628|0.212678|5.638175|4.142366|7.586522|6.817615|6.593150|3.607738|0.092535|3.099175|2.502743|4.080937|2.291572|1.962315|1.808052|1.886535|2.164457|2.439108|5.201295|3.371289|4.545611|9.178040|1.583618|3.390309|3.467392|3.019577|2.668128|2.627983|2.912979|4.072569|2.140711|1.863569|4.162622|2.229743|1.931073|1.848669|0.216720|0.172818|0.212025|0.302694|0.500000| |6.960122|7.572669|12.393730|0.210664|17.666143|8.886154|5.643237|4.129989|5.063287|2.935529|0.080363|2.736873|2.293484|3.715442|2.184805|1.894001|1.783184|1.894328|2.178189|2.382499|5.050008|3.073278|3.881590|8.243038|1.566782|2.534140|2.430686|2.118990|1.949128|2.000698|2.257191|3.211241|1.771856|1.568357|3.091909|1.646822|1.471294|1.405470|0.146434|0.240238|0.159708|0.210159|0.148533|0.500000| |4.974570|6.656704|12.396285|0.181684|17.607070|8.760221|7.386890|4.664157|5.431752|3.193406|0.090928|2.837434|2.371357|3.914923|2.189342|1.899523|1.758725|1.828698|2.075271|2.313017|4.816462|3.041351|3.811712|7.393823|1.551507|2.743673|2.543403|2.218080|2.081573|2.187792|2.498263|3.533308|1.976039|1.737347|3.286046|1.718740|1.537580|1.462726|0.114561|0.144605|0.119206|0.206343|0.144706|0.302770|0.500000| |3.801078|4.442537|9.146479|0.183106|8.723799|17.587757|6.435598|4.821203|6.800543|4.045738|0.119107|3.772770|3.094615|4.972487|2.853840|2.409258|2.200424|2.295641|2.658445|3.044328|6.466222|4.130961|5.033098|9.203558|1.896115|3.146215|2.791014|2.346731|2.193127|2.356169|2.804051|3.760715|2.137604|1.845235|3.396818|1.756853|1.560288|1.459097|0.087589|0.108664|0.103775|0.115894|0.108063|0.172792|0.208534|0.500000| |4.569896|4.764561|9.339074|0.218878|8.804664|17.582762|5.255906|4.296684|6.192035|3.583227|0.098379|3.566663|2.936788|4.593412|2.850074|2.400570|2.249859|2.430696|2.889554|3.216642|7.104606|4.244985|5.272590|11.249196|1.924138|2.862838|2.667272|2.247734|2.053255|2.139295|2.489758|3.395071|1.892337|1.651443|3.202776|1.690643|1.499288|1.409863|0.100915|0.137690|0.129589|0.118011|0.111338|0.211920|0.172249|0.300732|0.500000| |3.834830|4.160614|7.546008|0.147879|8.943692|17.587197|4.627654|3.583778|4.862146|2.989489|0.085645|2.881741|2.472056|4.011796|2.370532|2.062558|1.939642|2.052190|2.347396|2.567557|5.328203|3.192237|3.747852|7.336709|1.701014|2.474614|2.281114|1.976198|1.851789|1.952206|2.242955|3.167036|1.793943|1.585517|2.930044|1.540733|1.385713|1.310944|0.088846|0.118663|0.101284|0.113498|0.096924|0.216474|0.211545|0.302958|0.301743|0.500000| |4.137222|5.646410|12.317642|0.209443|7.586061|6.924257|17.666220|8.868438|9.801712|5.300066|0.157295|4.191899|3.263141|5.356692|2.826292|2.364881|2.108120|2.149985|2.466590|2.903473|6.165599|4.289406|5.716884|9.608969|1.822451|4.162515|3.576270|2.948336|2.753833|2.999994|3.668583|4.676914|2.617194|2.198437|4.166030|2.110978|1.843617|1.715235|0.096921|0.107879|0.111037|0.145517|0.148702|0.148719|0.212697|0.238526|0.158106|0.146400|0.500000| |4.718251|7.498480|12.415112|0.183720|6.571347|4.919623|17.608969|8.827357|7.620326|4.275273|0.119625|3.387840|2.721464|4.547568|2.390362|2.043928|1.844712|1.881150|2.131105|2.452651|5.120445|3.454159|4.531688|8.054263|1.619013|3.832965|3.506998|3.011492|2.811843|2.971930|3.449012|4.660081|2.539548|2.166314|4.319140|2.209384|1.930194|1.820352|0.114595|0.116303|0.119298|0.207746|0.215952|0.143696|0.201796|0.142781|0.118389|0.113333|0.302208|0.500000| |3.640239|4.764580|7.582196|0.147973|4.145501|3.757575|8.985837|17.638825|12.667777|7.376251|0.191277|4.790934|3.621399|6.083374|2.970406|2.473532|2.157109|2.154831|2.446417|2.938121|6.117791|4.471227|5.779676|8.715436|1.866052|7.107578|5.947217|4.653015|4.227377|4.592471|5.838699|6.584243|3.434511|2.747697|5.982479|2.925026|2.439751|2.226446|0.091104|0.088607|0.102375|0.118288|0.153949|0.097102|0.113713|0.115038|0.098964|0.087429|0.207383|0.225483|0.500000| |4.952558|6.538940|9.556167|0.201453|4.559722|3.935792|8.777953|17.576340|12.439714|5.902746|0.138283|4.534661|3.387308|5.441533|2.939665|2.429073|2.165482|2.225206|2.583616|3.063888|6.679428|4.774622|6.990351|11.797473|1.858879|5.574049|5.713596|4.437969|3.706333|3.660926|4.296297|5.319448|2.725145|2.271906|5.404219|2.802402|2.325197|2.156409|0.121180|0.112201|0.146077|0.143477|0.238626|0.110837|0.116704|0.112291|0.108639|0.089916|0.173819|0.203947|0.305120|0.500000| |1.758215|1.829360|2.788801|0.061530|1.918149|2.098140|2.179861|2.449403|4.057286|3.579262|0.096172|4.650764|7.152083|13.180975|8.977801|17.740064|8.921671|5.655300|4.950614|5.674088|7.471945|4.031398|3.090218|4.745225|6.933861|3.320343|3.075013|2.735401|2.614086|2.767568|3.111832|4.455699|2.511853|2.186584|4.097488|2.137327|1.903056|1.690768|0.045285|0.047064|0.052405|0.046950|0.051830|0.049504|0.050365|0.063019|0.061415|0.053876|0.063024|0.054860|0.067000|0.064234|0.500000| |1.780828|1.754331|2.623979|0.059170|1.845831|2.039774|1.909581|2.058450|3.298936|2.531396|0.066199|3.162402|3.578401|5.564094|4.957092|5.677838|8.879557|17.709123|9.011972|5.686707|7.599111|3.397903|2.756893|4.656326|7.017612|2.296781|2.278083|2.039870|1.874250|1.885607|2.066260|3.045535|1.680059|1.509096|3.016568|1.649158|1.485884|1.367994|0.045882|0.048706|0.054092|0.044732|0.048552|0.049360|0.047268|0.058298|0.062363|0.053284|0.054164|0.047949|0.053829|0.055925|0.124149|0.500000| |2.299142|2.229091|3.390437|0.079317|2.350483|2.630649|2.400024|2.599554|4.294062|3.123505|0.079134|4.040847|4.115756|5.926961|5.633210|4.950601|5.588875|8.890354|17.745946|8.939829|13.323245|4.943066|3.897449|6.754794|4.079473|2.710440|2.709683|2.330570|2.076383|2.076889|2.329445|3.274960|1.785870|1.576317|3.272678|1.784235|1.577327|1.455191|0.058012|0.062773|0.071816|0.055541|0.061171|0.062877|0.058503|0.074128|0.083804|0.067065|0.067468|0.058772|0.065614|0.071024|0.107527|0.215345|0.500000| |1.505967|1.511901|2.234716|0.049303|1.562489|1.691595|1.673152|1.824502|2.873422|2.304044|0.061113|2.783930|3.354223|5.685940|4.286334|5.890430|8.848419|6.704935|4.596774|3.978897|5.529091|2.747965|2.271213|3.744305|17.552982|2.192776|2.171558|2.013544|1.900604|1.916644|2.048377|3.154838|1.748518|1.592783|3.111706|1.701836|1.555076|1.418810|0.039333|0.040808|0.045053|0.039009|0.042450|0.041517|0.040844|0.048984|0.050184|0.044360|0.047462|0.042742|0.049123|0.049480|0.151368|0.190740|0.108014|0.500000| |1.501863|1.514138|2.266336|0.049870|1.610245|1.774444|1.695645|1.818144|2.871678|2.296629|0.062220|2.776064|3.350640|5.695384|4.281432|5.881523|8.847606|6.716836|4.600203|3.977657|5.529324|2.743835|2.269943|3.746008|17.553188|2.126438|2.052648|1.880730|1.791297|1.842267|1.999339|3.050926|1.721464|1.566519|2.918843|1.575816|1.444014|1.321919|0.038975|0.041064|0.044641|0.039244|0.042095|0.042649|0.042141|0.051712|0.052608|0.046906|0.048780|0.043194|0.048849|0.048649|0.151056|0.191415|0.108126|0.302151|0.500000| |1.496111|1.526421|2.280374|0.049949|1.598616|1.740785|1.737795|1.896475|3.006016|2.483962|0.067219|3.002192|3.818025|6.812249|4.725614|7.236464|8.848283|5.558824|4.159245|3.961972|5.493400|2.834376|2.322367|3.751782|17.594986|2.355104|2.265804|2.095214|2.016080|2.081972|2.244533|3.454905|1.948838|1.768673|3.283544|1.761715|1.612074|1.458363|0.038947|0.040501|0.044400|0.039556|0.042902|0.042031|0.042102|0.051191|0.051065|0.045639|0.049880|0.044410|0.051653|0.050654|0.219718|0.140584|0.095634|0.301846|0.301827|0.500000| |3.021162|3.292133|4.782538|0.107686|2.810832|2.739537|3.936460|5.702397|9.095142|6.922600|0.139955|6.160960|4.729102|7.449602|3.961610|3.198862|2.749915|2.752760|3.174376|3.925809|8.063227|5.794243|6.035959|8.694346|2.312140|8.911951|17.704407|8.939041|5.648350|4.938590|5.639667|6.523204|3.127837|2.552507|7.467573|3.910444|2.992775|2.631910|0.078064|0.073848|0.093501|0.079228|0.103899|0.071555|0.072639|0.079895|0.079245|0.065883|0.099590|0.097430|0.153291|0.173873|0.084718|0.067413|0.083459|0.062140|0.058370|0.063385|0.500000| |2.374117|2.561023|3.522364|0.075266|2.165985|2.079176|2.880033|3.726037|5.163945|4.090087|0.096609|3.678054|3.314340|5.765111|2.882544|2.545386|2.245462|2.193175|2.386998|2.758307|5.219408|3.378427|3.428145|5.425434|1.987578|5.665209|8.941694|17.768583|8.940361|5.626689|4.970515|7.598613|3.322283|2.807541|12.575911|7.447983|4.706633|3.924886|0.064129|0.058756|0.070788|0.064536|0.081056|0.056276|0.057824|0.060123|0.058854|0.051679|0.073764|0.076609|0.109908|0.112947|0.070241|0.055199|0.062971|0.054413|0.050214|0.055554|0.217760|0.500000| |2.218044|2.556967|3.938960|0.081201|2.548248|2.582076|3.629925|4.471934|6.668746|7.086595|0.231147|5.101920|4.697185|9.563893|3.442075|2.987746|2.463911|2.295059|2.469244|3.002585|5.553872|3.885519|3.798197|5.522643|2.167737|8.912557|5.671335|4.970035|5.631625|8.967787|17.761778|12.637195|7.476583|4.697926|7.610503|3.325493|2.813469|2.421321|0.057266|0.057155|0.063474|0.066688|0.076261|0.062496|0.070524|0.081069|0.069800|0.064080|0.105007|0.094965|0.149970|0.107323|0.086940|0.056440|0.062907|0.056079|0.055806|0.062514|0.124189|0.107885|0.500000| |1.749809|1.958018|2.910934|0.059747|1.950049|1.978875|2.527485|2.904057|4.187239|3.895453|0.117752|3.391619|3.513182|7.547687|2.796453|2.623941|2.209747|2.009304|2.074867|2.411869|4.256643|2.761083|2.629938|4.033332|2.033334|4.632591|3.803156|3.856964|4.832376|7.175197|6.812066|16.531938|17.550794|8.836479|7.633271|3.291539|2.981064|2.521362|0.046052|0.045679|0.049803|0.052043|0.057790|0.049100|0.054407|0.060699|0.053742|0.050622|0.072547|0.068236|0.092056|0.074013|0.079596|0.050238|0.052794|0.052988|0.052371|0.060164|0.087883|0.089434|0.226054|0.500000| |1.866180|2.137150|3.161960|0.063433|2.109152|2.094816|2.827834|3.205206|4.354628|3.859264|0.119227|3.152883|3.049490|6.130088|2.468374|2.267654|1.948920|1.818980|1.909763|2.210366|4.028602|2.645387|2.649857|4.112994|1.783543|4.558327|3.724349|3.767013|4.711008|7.017077|6.738721|16.519243|17.531939|8.850052|7.471644|3.206588|2.909928|2.529286|0.049239|0.048501|0.052342|0.057537|0.063538|0.052702|0.059947|0.064396|0.055845|0.053505|0.080935|0.078600|0.106321|0.080742|0.066685|0.045832|0.049433|0.046711|0.046494|0.051842|0.086194|0.087482|0.229189|0.300610|0.500000| |1.566168|1.751370|2.501749|0.050233|1.686940|1.658670|2.138021|2.371049|3.176747|2.661882|0.077584|2.324145|2.303668|4.548538|1.966719|1.865400|1.647247|1.539653|1.589735|1.786036|3.213232|2.033030|2.030254|3.253798|1.546635|3.124177|2.857260|3.120770|3.985853|4.871838|4.019528|12.964362|8.866078|17.583838|7.468141|3.300145|3.295267|2.887176|0.042116|0.040841|0.043832|0.047595|0.052089|0.043157|0.047913|0.049691|0.044593|0.043029|0.059809|0.060353|0.075437|0.062609|0.054986|0.039411|0.041489|0.041152|0.040395|0.045115|0.068369|0.076953|0.115703|0.173311|0.212151|0.500000| |1.495007|1.648198|2.371266|0.048330|1.602003|1.599239|1.998635|2.240239|3.108809|2.672577|0.077160|2.413979|2.484170|5.044147|2.120259|2.048460|1.795335|1.649486|1.680659|1.886716|3.324167|2.083328|2.020483|3.212776|1.700692|3.145392|2.889469|3.166967|4.051192|4.916069|4.031713|12.942135|8.870975|17.587524|7.612241|3.386418|3.392906|2.870757|0.040056|0.039103|0.042293|0.044333|0.048762|0.041107|0.044938|0.047932|0.043495|0.041486|0.056171|0.055255|0.069772|0.059282|0.061560|0.042096|0.043402|0.045236|0.044064|0.050271|0.069142|0.078165|0.115264|0.212213|0.173471|0.301034|0.500000| |1.501041|1.671287|2.430194|0.049028|1.664029|1.668174|2.069810|2.264201|3.116892|2.662474|0.079739|2.371986|2.417094|4.900030|2.055654|1.974999|1.732811|1.598858|1.635273|1.837645|3.258819|2.050697|2.008337|3.199104|1.637937|2.999408|2.655940|2.776048|3.385620|4.244202|3.842622|10.249537|8.884417|17.559098|5.996676|2.738383|2.685324|2.364297|0.040028|0.039509|0.042093|0.045380|0.048994|0.042419|0.047208|0.050467|0.044843|0.043507|0.059181|0.057617|0.070948|0.058774|0.059114|0.040834|0.042351|0.043159|0.042922|0.048282|0.064285|0.068263|0.118354|0.212190|0.212844|0.300366|0.300446|0.500000| |1.986089|2.141090|2.875429|0.059666|1.821159|1.731466|2.338174|2.818371|3.718761|2.897513|0.073450|2.607195|2.443761|4.400202|2.174127|1.998672|1.801841|1.749303|1.856693|2.075668|3.852239|2.417395|2.475425|4.057407|1.648467|3.717032|4.557899|6.722652|7.004724|4.705487|3.765972|7.455578|3.201865|2.905550|16.461185|17.556398|8.911552|7.266413|0.054877|0.049771|0.057550|0.055775|0.067144|0.047811|0.049675|0.049821|0.048266|0.043880|0.060478|0.064718|0.085109|0.083804|0.056129|0.044891|0.049396|0.045373|0.042169|0.046518|0.113147|0.227726|0.087494|0.082196|0.083140|0.083322|0.082239|0.069383|0.500000| 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