Version2.2 2021-02-19T02:34:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCCCOc1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@H](N2)c4ccc(c(c4)OC)O C20693326 RHF 6-31G(d) (6D,7F) CCCCCCOc1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@H](N2)c4ccc(c(c4)OC)O C01[X(C25H31N1O3)] 174 C1 497 CCCCCCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](N2)c1ccc(c(c1)OC)O CCCCCCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](N2)c1ccc(c(c1)OC)O CCCCCCOc1ccc2N[C@@H]([C@H]3CC=C[C@@H]3c2c1)c4ccc(O)c(OC)c4 InChIKey=VFCIWHKLNKXNDL-ZYLNGJIFSA-N InChI=1S/C25H31NO3/c1-3-4-5-6-14-29-18-11-12-22-21(16-18)19-8-7-9-20(19)25(26-22)17-10-13-23(27)24(15-17)28-2/h7-8,10-13,15-16,19-20,25-27H,3-6,9,14H2,1-2H3/t19-,20-,25+/m0/s1 InChI=1/C25H31NO3/c1-3-4-5-6-14-29-18-11-12-22-21(16-18)19-8-7-9-20(19)25(26-22)17-10-13-23(27)24(15-17)28-2/h7-8,10-13,15-16,19-20,25-27H,3-6,9,14H2,1-2H3/t19-,20-,25+/m0/s1 CCCCCCOc1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@H](N2)c4ccc(c(c4)OC)O C01[X(C25H31N1O3)] 174 C01 497 CCCCCCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](N2)c1ccc(c(c1)OC)O CCCCCCO[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@@H]1[C@H](N2)[C]1[CH][CH][C]([C]([CH]1)OC)O CCCCCCO[C]1[CH][CH][C]2N[C@H]([C]3[CH][CH][C](O)[C]([CH]3)OC)[C@H]4CC=C[C@@H]4[C]2[CH]1 InChIKey=VFCIWHKLNKXNDL-ZYLNGJIFSA-N InChI=1S/C25H31NO3/c1-3-4-5-6-14-29-18-11-12-22-21(16-18)19-8-7-9-20(19)25(26-22)17-10-13-23(27)24(15-17)28-2/h7-8,10-13,15-16,19-20,25-27H,3-6,9,14H2,1-2H3/t19-,20-,25+/m0/s1 InChI=1/C25H31NO3/c1-3-4-5-6-14-29-18-11-12-22-21(16-18)19-8-7-9-20(19)25(26-22)17-10-13-23(27)24(15-17)28-2/h7-8,10-13,15-16,19-20,25-27H,3-6,9,14H2,1-2H3/t19-,20-,25+/m0/s1 2557.1960953890 -1243.7524468 1-A 25532.3250 106 391 497 |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|A|A|A|A|A| -20.59976 -20.57923 -20.57213 -15.55403 -11.29348 -11.29117 -11.28803 -11.27714 -11.27391 -11.26514 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0.5880 0.7642 0.8547 0.8570 0.6447 0.5800 0.7138 0.7913 0.6515 0.4586 0.2938 0.2077 0.3957 0.3423 0.4154 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 6 6 6 6 6 6 8 6 6 6 6 6 6 6 1 6 6 6 6 1 6 1 7 6 6 6 6 6 6 8 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3584.5548 42168.8827 44167.2449 0.99998 -0.00618 -0.00316 0.00618 0.99998 -0.00127 0.00316 0.00125 0.99999 1 0.02416 0.00205 0.00196 0.50348 0.04280 0.04086 14.04 28.76 37.79 52.68 60.08 77.04 92.33 103.54 148.64 156.54 176.17 182.14 213.10 221.98 242.62 249.93 262.99 276.56 314.80 329.23 362.14 379.58 407.55 437.15 442.18 461.14 538.83 566.82 580.54 595.85 600.93 612.27 648.21 658.56 684.62 714.37 728.29 740.94 793.97 804.66 842.15 855.51 892.54 929.04 984.87 1021.13 1025.34 1080.26 1128.51 1131.58 1142.87 1153.91 1167.90 1197.49 1205.50 1250.45 1263.93 1267.75 1313.56 1328.36 1363.48 1390.75 1401.83 1418.05 1425.96 1438.94 1453.83 1454.28 1498.32 1509.27 1555.20 1557.81 1559.29 1580.00 1594.59 1617.32 1636.15 1653.60 1661.88 1664.22 1682.74 1711.88 1732.50 1750.82 1755.33 1770.11 1783.20 1791.91 1801.45 1826.91 1855.50 1862.02 1878.40 1882.38 1895.28 1912.94 1928.75 1938.45 1940.50 1968.71 1983.17 2007.10 2014.21 2023.97 2043.95 2068.52 2075.51 2078.43 2094.11 2094.72 2094.85 2103.00 2113.93 2142.62 2150.52 2165.44 2193.60 2201.81 2233.92 2249.99 2255.56 2278.80 2300.02 2313.95 2351.22 2353.77 2357.35 2360.93 2361.74 2365.61 2372.52 2375.04 2380.49 2385.28 2389.79 2400.25 2421.92 2448.82 2568.08 2598.15 2618.06 2626.73 2642.95 4482.38 4513.15 4562.31 4570.95 4578.02 4587.15 4592.74 4599.02 4601.48 4613.95 4620.86 4622.42 4627.51 4633.18 4646.81 4687.76 4688.47 4692.43 4692.91 4713.60 4788.36 4819.56 4849.14 4867.16 4868.39 4871.97 4890.85 4894.13 4894.34 5512.79 5885.18 0.553267 0.579612 0.580556 0.493026 -1243.199179 -1243.172835 -1243.171891 -1243.259421 2.935771D-04 MUNgauss RevisionA2.1 retrievium 19-Feb-2021 DUDE CCCCCCOc1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@H](N2)c4ccc(c(c4)OC)O C20693326 RHF 6-31G(d) (6D,10F) C1 393.230394 |X|Y|Z| 152.384910 41.259343 24.674278 53.732401 19 6 7 18 1 |36.858105| |12.465286|36.858105| |7.471478|12.454262|36.858105| |4.859789|7.455401|12.453304|36.858105| |3.735423|4.858907|7.470165|12.454528|36.858105| |2.968242|3.742399|4.880333|7.514420|12.543815|36.858105| |2.553316|3.047845|3.878840|5.096975|8.068064|13.591001|73.516695| |2.181479|2.554678|3.078641|3.882543|5.217656|7.984648|24.982143|36.858105| |2.066045|2.433611|2.827213|3.593072|4.389817|6.685771|13.941147|13.793768|36.858105| |1.796073|2.069960|2.343592|2.848913|3.331105|4.495003|9.218898|7.945975|13.698081|36.858105| |1.660111|1.878656|2.129616|2.510458|2.961158|3.764838|8.149655|6.795437|7.863775|13.776807|36.858105| |1.720451|1.935200|2.235091|2.608133|3.189291|3.969317|9.376101|7.881696|6.850876|7.959590|13.558803|36.858105| |1.951939|2.221065|2.640664|3.141328|4.077878|5.249674|14.543715|13.691037|7.977545|6.941634|7.913902|13.822934|36.858105| |1.552065|1.713228|1.956540|2.211923|2.643810|3.091058|6.946011|4.981099|4.444835|5.084637|7.700052|12.630968|7.473774|36.858105| |1.512716|1.663910|1.891853|2.126378|2.519600|2.914247|6.427368|4.480551|4.070404|4.621387|6.582373|9.064536|6.265254|17.421729|0.500000| |1.532355|1.670507|1.914750|2.118685|2.537786|2.842806|6.357927|4.181566|3.580911|3.796284|4.956721|7.162655|5.996090|12.575901|0.250748|36.858105| |1.391148|1.503387|1.697950|1.856689|2.168798|2.394722|5.133087|3.303862|2.976326|3.223905|4.117945|5.174606|4.317064|8.191639|0.189150|14.412006|36.858105| |1.313862|1.424667|1.590656|1.751087|2.012750|2.256700|4.730470|3.119115|2.962676|3.382131|4.462849|5.070200|3.924050|7.912751|0.191711|8.082440|12.542100|36.858105| |1.415075|1.554566|1.744670|1.959283|2.273673|2.635843|5.614159|3.920936|3.808129|4.622240|6.891409|7.656473|5.079844|12.433713|0.246842|8.094001|8.120526|12.425301|36.858105| |1.442022|1.588194|1.782382|2.008396|2.328494|2.710943|5.746581|4.014851|3.932539|4.750587|6.784853|7.235464|5.068622|8.974963|0.175454|7.080762|7.060787|8.985279|17.529810|0.500000| |1.370220|1.511196|1.677180|1.895385|2.160446|2.534720|5.230744|3.684266|3.857725|5.058675|7.569260|6.458517|4.402339|7.626409|0.198766|5.113742|5.038784|7.126025|12.493958|0.249960|36.858105| |1.343445|1.476649|1.636519|1.839542|2.091714|2.430683|4.998683|3.458982|3.573720|4.520549|6.351121|5.771406|4.117931|7.065837|0.220752|4.840273|4.749922|6.474906|8.929073|0.175688|17.449483|0.500000| |1.481987|1.656652|1.843635|2.127583|2.432303|2.959458|6.087581|4.524174|5.149386|7.898474|13.523865|7.737265|5.136040|6.737058|0.169107|4.496090|4.094719|4.954195|8.001054|0.208668|13.071935|0.250373|53.358707| |1.254427|1.374637|1.505539|1.684367|1.880515|2.168255|4.334212|2.934639|3.119126|3.945836|5.071802|4.366550|3.326663|4.908370|0.129305|3.898447|4.133448|5.917182|7.469693|0.188596|12.530662|0.249359|10.609644|36.858105| 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|17.535826|8.774030|6.769552|4.493186|3.622994|2.871134|4.466893|2.145302|2.015396|1.757538|1.635918|1.705656|1.936617|1.547504|0.042162|1.531836|1.389052|1.308091|1.403322|0.039483|1.357779|0.037182|1.988793|1.239444|1.223923|1.129033|1.062468|1.072072|1.151864|1.785239|0.997730|1.765066|0.301680|0.301711|0.500000| |8.861648|17.509952|8.858351|6.856553|4.531500|3.658454|5.262823|2.517122|2.434943|2.077494|1.873464|1.912029|2.178929|1.687877|0.045244|1.641932|1.483967|1.412864|1.545894|0.044177|1.505625|0.040620|2.256063|1.377392|1.380648|1.268684|1.177455|1.174751|1.261551|1.936434|1.069814|1.951233|0.212767|0.210695|0.172953|0.500000| |8.861568|17.509644|8.858207|6.856460|4.531429|3.658353|5.262901|2.516314|2.434777|2.076451|1.872259|1.910947|2.177707|1.688670|0.045886|1.630543|1.468596|1.401387|1.533462|0.043288|1.505058|0.041044|2.252741|1.369004|1.357665|1.245300|1.163173|1.169700|1.260866|1.934762|1.076013|1.924349|0.212766|0.172953|0.210690|0.303971|0.500000| |6.874846|8.859365|17.500391|8.858759|6.874676|4.551823|6.738386|3.008146|2.722575|2.273979|2.091730|2.217906|2.625170|1.959094|0.053136|1.925211|1.702921|1.587888|1.731579|0.048688|1.662276|0.045422|2.467706|1.485839|1.457481|1.322888|1.235417|1.251927|1.363535|2.064396|1.153723|2.028503|0.140452|0.169144|0.203926|0.173733|0.211734|0.500000| |6.874853|8.859455|17.500782|8.858982|6.874869|4.552016|6.738201|3.009523|2.722810|2.275353|2.093412|2.219596|2.627306|1.957853|0.052147|1.944036|1.727020|1.604645|1.749541|0.049964|1.663041|0.044849|2.472076|1.496584|1.486036|1.351032|1.252575|1.258127|1.364401|2.066428|1.146090|2.060076|0.140453|0.203927|0.169142|0.211740|0.173733|0.303882|0.500000| |4.535200|6.862657|8.863094|17.496634|8.845704|6.897929|8.385372|3.754401|3.597429|2.868659|2.498078|2.552175|3.025338|2.158100|0.057068|2.061227|1.820434|1.729272|1.941970|0.055910|1.884392|0.050333|2.898331|1.689420|1.692600|1.525489|1.397018|1.394334|1.517894|2.267246|1.247518|2.284224|0.108591|0.119647|0.111270|0.207130|0.171144|0.173760|0.211835|0.500000| |4.535175|6.862626|8.863002|17.496105|8.845380|6.897390|8.385784|3.751754|3.596925|2.865930|2.495234|2.549616|3.022086|2.159769|0.058373|2.038817|1.792260|1.708343|1.917482|0.054139|1.883286|0.051148|2.891305|1.674005|1.650744|1.485300|1.373322|1.385907|1.516706|2.264568|1.257390|2.241390|0.108591|0.111270|0.119645|0.171145|0.207127|0.211828|0.173761|0.303708|0.500000| |3.641063|4.516847|6.827804|8.820859|17.537382|8.946451|13.148388|4.916331|4.040406|3.148841|2.869469|3.148930|4.035679|2.656300|0.071551|2.567407|2.182869|2.010588|2.249429|0.063002|2.133154|0.058142|3.223853|1.845747|1.788782|1.586904|1.468929|1.499233|1.664939|2.440564|1.364540|2.374009|0.085333|0.097074|0.102491|0.111676|0.120089|0.206050|0.170503|0.173264|0.211007|0.500000| |3.641129|4.516908|6.827970|8.820819|17.538112|8.947000|13.146080|4.922124|4.041000|3.152393|2.873743|3.153696|4.043338|2.653154|0.069184|2.612605|2.234386|2.044961|2.289259|0.065845|2.134734|0.056952|3.233558|1.866468|1.842428|1.636234|1.498049|1.509912|1.666495|2.443899|1.351928|2.425113|0.085335|0.102494|0.097075|0.120091|0.111676|0.170507|0.206061|0.211006|0.173261|0.303428|0.500000| |2.877023|3.639092|4.524858|6.838366|8.838199|17.521762|16.538849|7.109052|6.784366|4.606158|3.747621|3.806523|4.797785|2.965246|0.076386|2.722096|2.328670|2.219956|2.606950|0.076004|2.519802|0.066046|4.055064|2.187430|2.188037|1.912242|1.718213|1.716711|1.906975|2.736809|1.496625|2.754524|0.071659|0.078061|0.075565|0.103299|0.097754|0.111884|0.120432|0.206066|0.170269|0.174149|0.213091|0.500000| |2.877396|3.639801|4.525701|6.840910|8.839565|17.519996|16.536501|7.088877|6.779957|4.594236|3.737390|3.797231|4.783522|2.969115|0.079620|2.670235|2.269754|2.175550|2.547757|0.071681|2.516840|0.067929|4.035254|2.153795|2.098907|1.834059|1.674219|1.700798|1.904435|2.731874|1.513800|2.679584|0.071668|0.075575|0.078067|0.097778|0.103318|0.120441|0.111903|0.170351|0.206144|0.213074|0.174165|0.301103|0.500000| |2.197294|2.639808|3.034183|3.989705|4.655969|7.375157|12.413952|8.878540|17.758145|8.958009|5.637265|4.944164|5.646805|3.555882|0.092449|2.986579|2.552519|2.547855|3.160525|0.090898|3.248424|0.084599|5.714020|2.743451|2.719079|2.308297|2.049247|2.058378|2.332530|3.226573|1.756854|3.223440|0.056461|0.059014|0.059027|0.074067|0.074093|0.079827|0.079795|0.113433|0.113528|0.115137|0.115034|0.224813|0.225574|0.500000| |1.716703|1.975752|2.192192|2.647102|2.976096|3.899446|7.440331|5.660411|8.940465|17.694003|8.948741|5.648983|4.985893|4.140088|0.107446|3.208053|2.835064|3.045556|4.033323|0.115539|4.675107|0.116644|9.891197|3.905279|3.891247|3.136244|2.701024|2.704486|3.143297|4.094179|2.187370|4.112859|0.044868|0.046523|0.046496|0.055487|0.055442|0.058786|0.058840|0.075006|0.074894|0.077808|0.077931|0.113807|0.113408|0.217961|0.500000| |1.984568|2.231131|2.685634|3.111566|4.113621|4.882485|13.542457|8.991699|5.686693|4.988735|5.623782|8.920617|17.729235|6.834767|0.163810|6.560623|4.523552|3.831858|4.593135|0.126001|3.826599|0.101636|5.646971|2.980835|2.763089|2.307234|2.099814|2.189720|2.564977|3.446859|1.925651|3.260090|0.049993|0.055102|0.055083|0.060248|0.060223|0.075167|0.075215|0.081920|0.081858|0.116715|0.116892|0.120833|0.120603|0.124495|0.108103|0.500000| |1.622600|1.764125|2.046284|2.248046|2.737882|3.003561|6.846487|4.296028|3.508304|3.527393|4.331418|6.238759|6.157206|8.280338|0.190724|17.729812|8.935806|5.611120|5.637867|0.147081|4.049818|0.108457|5.144759|3.215473|2.900114|2.444299|2.269649|2.410912|2.841320|3.813017|2.151826|3.509147|0.041451|0.045508|0.045214|0.047894|0.047553|0.057501|0.058106|0.060195|0.059522|0.077807|0.079328|0.078676|0.077165|0.082113|0.082643|0.214033|0.500000| |1.341352|1.437044|1.617182|1.745347|2.022477|2.187567|4.615627|2.876042|2.591571|2.748461|3.357009|4.071861|3.616294|5.657674|0.140126|8.939683|17.715651|8.325677|5.654041|0.146688|3.976492|0.105853|4.543422|3.478019|3.121001|2.713828|2.588805|2.782004|3.221959|4.435547|2.502605|4.006448|0.034759|0.037714|0.037256|0.039383|0.038865|0.045135|0.045952|0.047532|0.046629|0.056681|0.058328|0.059162|0.057426|0.062966|0.068217|0.107695|0.206481|0.500000| |1.260896|1.362447|1.514122|1.658844|1.892972|2.108400|4.371911|2.850666|2.730130|3.108121|4.013175|4.438225|3.513808|6.628206|0.188776|6.463141|8.827061|17.467064|8.690746|0.174336|6.635976|0.192784|6.162524|5.676337|4.324114|3.608143|3.582876|4.254223|5.581407|6.531233|3.795460|5.217791|0.032922|0.035005|0.035011|0.037396|0.037404|0.042224|0.042212|0.045272|0.045287|0.052993|0.052969|0.057155|0.057178|0.065943|0.078865|0.095734|0.134533|0.190953|0.500000| 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|1.319389|1.456235|1.591686|1.797617|1.996203|2.329809|4.589218|3.119876|3.427147|4.376025|5.207413|4.268434|3.389359|4.240287|0.103589|3.518767|3.586219|4.488442|5.827289|0.191970|6.955498|0.141188|9.780469|8.944932|17.745025|8.924891|5.656036|4.962198|5.659041|6.520021|3.130835|7.538639|0.034760|0.036536|0.035842|0.041024|0.040057|0.042992|0.044195|0.051025|0.049197|0.053186|0.055520|0.067429|0.063333|0.084720|0.124352|0.082803|0.083735|0.086060|0.109420|0.130734|0.180297|0.500000| |1.136291|1.237569|1.329052|1.470975|1.593545|1.800389|3.443311|2.222604|2.395322|2.837130|3.129892|2.763441|2.357003|2.838520|0.073193|2.549628|2.705274|3.294749|3.601323|0.108720|4.065599|0.096512|5.264183|5.624498|8.859572|17.730441|9.016700|5.668007|4.965190|7.649189|3.340470|13.159597|0.030212|0.031515|0.030873|0.034957|0.034092|0.035942|0.036960|0.041845|0.040384|0.042670|0.044405|0.052009|0.049257|0.061909|0.082375|0.060053|0.062690|0.068810|0.085395|0.101574|0.106910|0.213817|0.500000| |1.157107|1.255415|1.368428|1.509027|1.673633|1.886827|3.746503|2.455611|2.538996|3.035992|3.718702|3.468037|2.781978|4.095898|0.120645|3.451763|3.765572|5.251892|5.292164|0.122565|7.063650|0.229822|6.604521|8.917662|5.666392|4.965787|5.640109|8.940336|17.739791|12.473090|7.409648|7.508335|0.030531|0.031839|0.032014|0.034663|0.034888|0.037942|0.037653|0.041554|0.041943|0.046436|0.045908|0.051871|0.052637|0.063154|0.082923|0.071864|0.080725|0.091317|0.171710|0.141029|0.132090|0.124458|0.107762|0.500000| 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