Version2.4 2021-05-21T04:43:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc(cc(c1Br)OC)C(=O)N2CCC[C@@H]2c3ccc4c(c3)OCCCO4 C12905343 RHF 6-31G(d) (6D,7F) COc1cc(cc(c1Br)OC)C(=O)N2CCC[C@@H]2c3ccc4c(c3)OCCCO4 C01[X(C22H24Br1N1O5)] 153 C1 498 COc1cc(cc(c1Br)OC)C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 COc1cc(cc(c1Br)OC)C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 COc1cc(cc(OC)c1Br)C(=O)N2CCC[C@@H]2c3ccc4OCCCOc4c3 InChIKey=YXIWITGORORUBZ-MRXNPFEDSA-N InChI=1S/C22H24BrNO5/c1-26-19-12-15(13-20(27-2)21(19)23)22(25)24-8-3-5-16(24)14-6-7-17-18(11-14)29-10-4-9-28-17/h6-7,11-13,16H,3-5,8-10H2,1-2H3/t16-/m1/s1 InChI=1/C22H24BrNO5/c1-26-19-12-15(13-20(27-2)21(19)23)22(25)24-8-3-5-16(24)14-6-7-17-18(11-14)29-10-4-9-28-17/h6-7,11-13,16H,3-5,8-10H2,1-2H3/t16-/m1/s1 COc1cc(cc(c1Br)OC)C(=O)N2CCC[C@@H]2c3ccc4c(c3)OCCCO4 C01[X(C22H24Br1N1O5)] 153 C01 498 COc1cc(cc(c1Br)OC)C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 CO[C]1[CH][C]([CH][C]([C]1Br)OC)C(=O)N1CCC[C@@H]1[C]1[CH][CH][C]2[C]([CH]1)OCCCO2 CO[C]1[CH][C]([CH][C](OC)[C]1Br)C(=O)N2CCC[C@@H]2[C]3[CH][CH][C]4OCCCO[C]4[CH]3 InChIKey=YXIWITGORORUBZ-MRXNPFEDSA-N InChI=1S/C22H24BrNO5/c1-26-19-12-15(13-20(27-2)21(19)23)22(25)24-8-3-5-16(24)14-6-7-17-18(11-14)29-10-4-9-28-17/h6-7,11-13,16H,3-5,8-10H2,1-2H3/t16-/m1/s1 InChI=1/C22H24BrNO5/c1-26-19-12-15(13-20(27-2)21(19)23)22(25)24-8-3-5-16(24)14-6-7-17-18(11-14)29-10-4-9-28-17/h6-7,11-13,16H,3-5,8-10H2,1-2H3/t16-/m1/s1 3229.1249037682 -3845.6950538 1-A 20296.7963 119 379 498 |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|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.05018 -64.46113 -58.60064 -58.59861 -58.59853 -20.59959 -20.59639 -20.57521 -20.57480 -20.52749 -15.58578 -11.35012 -11.32024 -11.31833 -11.29008 -11.28430 -11.28416 -11.28392 -11.28381 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 8 6 6 6 6 6 6 35 8 6 6 8 7 6 6 6 6 1 6 6 6 6 6 6 8 6 6 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 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 1.00783 1.00783 1.00783 1.00783 6320.8277 34971.1075 35435.2106 0.99994 -0.01062 -0.00392 0.01009 0.99319 -0.11603 0.00512 0.11599 0.99324 1 0.01370 0.00248 0.00244 0.28552 0.05161 0.05093 18.69 24.36 28.74 66.40 80.69 90.53 112.57 128.15 132.08 164.96 185.14 209.95 228.86 243.72 262.96 277.78 305.53 326.18 336.15 373.99 389.63 408.58 421.68 446.54 461.11 477.87 524.33 531.63 550.40 560.92 573.93 628.41 677.09 699.26 719.25 764.93 814.53 842.38 867.19 882.79 926.34 940.88 980.18 986.64 1009.54 1051.33 1060.77 1104.32 1163.08 1179.99 1209.96 1215.64 1257.45 1303.48 1311.25 1347.75 1381.46 1405.26 1417.41 1424.17 1432.24 1446.61 1453.42 1464.27 1484.50 1501.18 1508.76 1545.82 1553.84 1569.27 1628.05 1636.95 1711.57 1723.45 1726.99 1746.17 1761.94 1787.76 1796.49 1822.46 1833.50 1852.99 1860.85 1861.30 1868.84 1877.52 1912.90 1920.07 1923.46 1941.26 1953.50 1962.92 1999.16 2018.14 2025.22 2054.79 2060.00 2066.79 2106.13 2125.42 2131.61 2154.59 2167.43 2191.08 2206.88 2217.58 2242.00 2256.87 2275.88 2310.54 2321.30 2354.85 2356.25 2363.90 2373.04 2374.17 2377.06 2377.43 2378.27 2385.81 2388.24 2389.78 2414.11 2440.09 2559.58 2561.90 2572.45 2622.14 2774.98 4600.11 4601.31 4616.80 4617.25 4622.82 4630.40 4634.70 4646.32 4674.96 4692.27 4709.30 4717.05 4726.54 4728.24 4732.14 4737.08 4761.10 4802.39 4803.86 4843.59 4866.29 4876.93 4933.87 4946.54 0.464104 0.489200 0.490144 0.405238 -3845.230950 -3845.205854 -3845.204910 -3845.289816 2.847761D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE COc1cc(cc(c1Br)OC)C(=O)N2CCC[C@@H]2c3ccc4c(c3)OCCCO4 C12905343 RHF 6-31G(d) (6D,10F) C1 461.083784 |X|Y|Z| 42.372419 45.014169 128.358495 62.558410 23 6 7 8 20 1 2 |36.858105| |13.599892|73.516695| |8.015646|25.309628|36.858105| |6.765207|14.086633|13.702318|36.858105| |4.537247|9.289309|7.945278|13.760194|36.858105| |3.796189|8.217546|6.840418|7.905691|13.778248|36.858105| |3.974573|9.377476|7.877000|6.837518|7.948371|13.710793|36.858105| |5.251636|14.557905|13.689236|7.925495|6.903178|7.927128|13.678753|36.858105| |4.385135|11.421291|6.695005|4.595748|4.100299|4.596129|6.692746|10.098531|2539.412838| |3.207288|7.280596|5.276886|4.622858|5.229466|7.930706|14.255108|8.188968|218.496999|73.516695| |2.659908|5.701750|3.975962|3.797440|4.543328|6.775732|8.021753|5.250908|149.095185|24.141291|36.858105| |3.675026|6.875566|5.023475|7.550131|12.643672|7.717585|5.072008|4.466711|105.383929|6.953628|3.735332|36.858105| |3.085703|5.787084|4.080351|5.435290|8.112259|6.686329|4.535279|3.854542|95.443707|6.608330|3.753434|15.868203|73.516695| |3.634826|6.413562|4.377503|6.365248|7.738282|5.279493|3.973557|3.745756|93.410791|5.673999|3.035216|13.972011|15.089018|53.358707| |3.834385|6.674345|4.412597|6.058056|6.379984|4.673656|3.786983|3.719489|94.751903|5.458720|2.859851|7.600143|9.522756|17.663373|36.858105| |2.978384|5.155516|3.268967|4.086134|4.389865|3.599378|3.006914|2.904785|78.460320|4.569727|2.477276|5.377206|7.840199|11.028765|12.473184|36.858105| |2.753078|4.683087|2.937335|3.685203|3.979442|3.256173|2.707340|2.608872|71.221298|4.151571|2.279141|5.252695|8.202080|10.991832|8.005968|12.479297|36.858105| |2.918331|5.062402|3.288337|4.313911|5.000519|3.940544|3.114364|2.924946|77.340324|4.690756|2.593530|7.856228|12.558984|17.623885|7.825213|7.905457|12.381778|36.858105| |2.608219|4.639671|3.038484|3.860312|4.698558|3.951385|3.083800|2.805606|74.783068|4.740793|2.697485|7.338757|13.601773|12.440088|6.219532|6.664445|8.825702|17.589329|0.500000| |2.802260|4.756752|3.009353|3.846547|4.234268|3.408563|2.783874|2.663579|71.999952|4.244000|2.342436|6.059545|10.804415|10.365445|5.250575|5.078429|7.450968|12.558810|0.249501|36.858105| |3.113174|5.080108|3.121876|3.971191|4.035615|3.195580|2.698121|2.677895|73.046110|4.085383|2.203691|5.202081|8.715295|8.632067|4.843689|4.410410|5.863014|7.504523|0.156074|13.706437|36.858105| |2.769208|4.504436|2.700104|3.264775|3.271960|2.716161|2.361703|2.358107|66.330722|3.652395|1.980538|3.947122|6.963521|5.971292|3.591500|3.363762|4.241440|5.004777|0.117021|7.917017|13.790678|36.858105| |2.342757|3.908974|2.355892|2.784294|2.881170|2.483596|2.163025|2.120020|60.482625|3.411404|1.885271|3.485306|6.501497|5.070049|3.058567|2.966373|3.734358|4.417155|0.111194|6.811461|7.917696|13.747002|36.858105| |2.200723|3.754682|2.305734|2.739649|2.950414|2.579214|2.205902|2.112288|59.866968|3.501279|1.969577|3.711610|7.247793|5.361318|3.152362|3.145077|4.061232|5.013483|0.133855|7.881885|6.878987|7.963110|13.716460|36.858105| |2.365052|4.073796|2.555241|3.123760|3.479556|2.982043|2.474642|2.335169|64.713049|3.879574|2.189672|4.707360|9.312971|7.067599|3.910993|3.959522|5.435302|7.582020|0.205796|13.758784|7.993609|6.927062|7.939112|13.742763|36.858105| |1.918995|3.313446|2.026273|2.348424|2.542948|2.300545|1.993875|1.894654|54.658189|3.227514|1.841451|3.101991|6.171869|4.343650|2.640283|2.672251|3.313727|3.915375|0.110698|5.239190|4.616301|5.217101|7.923268|14.017785|8.088428|73.516695| |1.735408|2.975821|1.792629|2.044284|2.172456|1.980624|1.748186|1.678290|49.260023|2.854401|1.623963|2.574914|4.965695|3.666056|2.321728|2.393757|2.936288|3.249314|0.090738|4.115051|3.824562|4.404398|6.303423|8.041858|5.563470|24.042305|36.858105| |1.698206|2.887285|1.715872|1.933074|2.012700|1.836080|1.645680|1.600383|47.512090|2.691377|1.517815|2.321827|4.405534|3.281264|2.109191|2.133751|2.554351|2.791346|0.076050|3.508195|3.518779|4.316607|6.140308|6.136024|4.315785|13.894078|12.528831|36.858105| |1.864978|3.118216|1.836161|2.078497|2.122005|1.901828|1.709428|1.685578|49.895765|2.766186|1.538845|2.435189|4.516866|3.493679|2.253216|2.250240|2.708833|2.939644|0.077295|3.805266|4.121037|5.557862|8.041784|6.295198|4.398176|11.160986|7.486731|12.529277|36.858105| |2.123058|3.539177|2.097632|2.407165|2.454543|2.166959|1.930799|1.906486|55.636175|3.088166|1.707608|2.842652|5.294141|4.036469|2.530326|2.457231|2.966044|3.359032|0.086783|4.585081|5.246497|8.074440|14.012915|7.913181|5.206791|11.936126|6.280506|7.817236|13.523426|73.516695| |17.656397|17.035469|5.897857|4.927390|3.634195|3.189240|3.407689|4.418935|140.533395|5.106016|2.403638|3.042385|4.676673|4.116225|3.199230|2.595596|2.415218|2.518212|0.063261|2.443674|2.708292|2.472084|2.120381|1.985433|2.104159|3.114862|1.602531|1.581105|1.735389|3.474690|0.500000| |17.563978|16.433870|7.001215|6.753053|4.585658|3.727732|3.765153|4.735446|131.757589|5.408420|2.567726|3.827488|5.576625|5.422432|4.466944|3.400770|3.065994|3.158321|0.077181|2.962789|3.287575|2.853371|2.390218|2.255504|2.456080|3.471990|1.771870|1.721171|1.893151|3.806755|0.300050|0.500000| |17.571608|16.438720|7.053195|6.769733|4.615017|3.763385|3.801792|4.778104|132.603383|5.456160|2.594524|3.858725|5.820645|5.156366|3.791709|2.954685|2.828979|3.070162|0.075478|3.049308|3.495985|3.142223|2.610916|2.407949|2.560063|3.694474|1.867404|1.840417|2.043375|4.204066|0.299895|0.298610|0.500000| |7.557017|12.627105|8.887886|17.798357|8.945336|5.646435|4.940122|5.637955|129.937810|6.524120|3.142283|6.985642|8.983845|9.380991|6.687693|4.391696|4.057077|4.669331|0.110217|4.267500|4.664511|3.732066|3.056191|2.935379|3.335901|4.379854|2.152496|2.046362|2.239909|4.647780|0.147213|0.227535|0.226333|0.500000| |3.143378|6.524601|4.942703|5.656908|8.993162|17.803141|8.858264|5.630623|129.731814|12.572808|7.529575|7.264980|13.011673|6.762685|4.271318|3.490712|3.213955|3.944273|0.115575|3.390547|3.067727|2.628906|2.463882|2.621701|3.059115|4.220412|2.030701|1.860229|1.897672|3.819415|0.075261|0.086562|0.087463|0.124811|0.500000| |2.596372|5.463989|3.806688|3.762281|4.617132|6.785008|7.066783|4.785907|132.837767|16.433059|17.579573|3.924025|7.347981|4.225443|2.821053|2.449526|2.307864|2.685617|0.078226|2.466491|2.308000|2.087139|2.004207|2.105214|2.333445|3.513311|1.725682|1.610620|1.625536|3.226553|0.064946|0.069197|0.071917|0.087318|0.226156|0.500000| |2.567883|5.405605|3.767064|3.735493|4.601954|6.768516|7.006691|4.732450|131.459147|16.429754|17.572052|3.909323|6.949267|4.366591|3.059051|2.682930|2.428590|2.746379|0.080533|2.418592|2.237199|1.988661|1.895644|2.001758|2.257083|3.326074|1.650961|1.528470|1.544081|3.029969|0.064233|0.070361|0.069202|0.086688|0.226576|0.298749|0.500000| |2.403504|5.105492|3.408395|3.189845|3.637910|4.932986|5.901687|4.418222|140.404678|17.027901|17.656869|3.083272|5.522283|3.528646|2.478595|2.189527|2.023990|2.263317|0.065246|2.069466|1.961512|1.786058|1.710451|1.780268|1.954579|2.987854|1.496924|1.406810|1.422286|2.784592|0.061471|0.064248|0.064878|0.075242|0.146842|0.299755|0.299931|0.500000| |4.436748|7.264668|4.567496|6.176650|5.628022|4.134815|3.533008|3.661416|95.080199|5.098626|2.617491|6.068589|7.967640|12.269560|17.542382|8.814320|6.759484|6.279141|0.136591|4.875447|4.973780|3.715138|3.059336|3.034767|3.623660|4.490887|2.250837|2.084043|2.269367|4.543574|0.101437|0.151948|0.121496|0.213092|0.102356|0.071635|0.076127|0.063855|0.500000| |3.948389|7.243717|4.963482|6.611049|7.134442|5.418701|4.404889|4.279780|106.264498|6.244713|3.220157|7.196482|9.070657|12.258743|17.642217|8.704769|5.723495|5.813195|0.143824|4.201860|3.904344|3.054405|2.665219|2.752960|3.333486|4.208557|2.091848|1.912235|2.021680|4.011502|0.091383|0.127087|0.104469|0.181645|0.133997|0.086058|0.097265|0.076733|0.302352|0.500000| |2.888129|4.919764|3.020854|3.626930|3.707154|3.120070|2.712072|2.681459|74.537505|4.179439|2.248484|4.221713|6.311762|7.864039|8.721193|17.576383|8.674457|5.637233|0.135895|4.158764|3.835711|3.042201|2.682353|2.784585|3.361731|4.265797|2.199755|1.988164|2.108222|4.035306|0.071057|0.093105|0.078426|0.109324|0.083236|0.061192|0.067251|0.055981|0.219429|0.195386|0.500000| |2.694754|4.801316|3.082585|3.756113|4.228900|3.653492|3.030210|2.842192|77.215561|4.687768|2.596017|5.146246|7.831837|9.322509|8.841797|17.543593|8.816073|6.832938|0.187429|4.465002|3.757823|2.972616|2.712091|2.943688|3.707947|4.568015|2.299934|2.031390|2.100372|4.042628|0.065873|0.083684|0.073757|0.106756|0.101695|0.070932|0.079811|0.063657|0.174532|0.219701|0.301311|0.500000| |2.841234|4.688972|2.865592|3.559475|3.646444|2.965502|2.527936|2.498438|69.116026|3.876742|2.101518|4.569213|7.121679|9.121798|6.905367|8.838743|17.556402|8.793379|0.174902|7.205943|6.608254|4.731890|3.973053|4.092792|5.155624|5.824899|2.964331|2.636515|2.880798|5.605461|0.069561|0.088755|0.081895|0.113030|0.079773|0.059092|0.061324|0.052252|0.190757|0.138959|0.216436|0.173842|0.500000| |2.380668|4.084731|2.538961|3.080163|3.352129|2.868356|2.417861|2.309273|64.429338|3.791969|2.115884|4.301152|7.157561|7.900712|5.680621|8.660672|17.585822|8.729067|0.221860|6.295714|4.877480|3.813657|3.548143|3.996422|5.297423|6.001553|3.052239|2.594993|2.690309|5.087934|0.059003|0.072620|0.067752|0.091892|0.080393|0.059634|0.062891|0.052695|0.137044|0.125978|0.195906|0.215147|0.302332|0.500000| |3.668506|5.791540|3.519415|4.579734|4.381802|3.351282|2.859347|2.912253|78.669405|4.259505|2.251578|5.374936|8.299491|9.379413|5.611667|4.772389|5.915703|6.930506|0.140800|8.896247|17.718514|8.958020|5.646649|4.955361|5.664799|6.510849|3.157450|2.973905|3.467793|7.552576|0.086997|0.110268|0.115547|0.160078|0.086750|0.064684|0.063384|0.055580|0.173755|0.122384|0.117248|0.108646|0.195009|0.129718|0.500000| |2.847579|4.529977|2.647725|3.129199|3.025410|2.530580|2.252093|2.293268|65.520239|3.492925|1.874557|3.466922|5.998697|5.164932|3.258924|3.015845|3.630082|4.070639|0.096522|5.626338|8.886270|17.727733|9.002047|5.675808|4.981101|7.501763|3.777656|3.935652|5.282825|13.265813|0.071438|0.080875|0.091122|0.100465|0.067173|0.054594|0.051890|0.047278|0.096460|0.078304|0.077705|0.073993|0.114133|0.090840|0.214754|0.500000| |2.183615|3.825503|2.416290|2.914788|3.331587|2.947873|2.434449|2.255485|62.804799|3.869504|2.225339|4.501605|9.288068|6.550914|3.704349|3.875430|5.162400|6.998091|0.226267|8.883005|5.655745|4.981482|5.672517|9.020939|17.725068|13.340686|5.298278|3.942219|3.777806|7.502506|0.054238|0.062937|0.064678|0.084210|0.086291|0.066030|0.064435|0.055226|0.092638|0.089846|0.090845|0.105475|0.128031|0.148723|0.123980|0.108032|0.500000| |1.741592|2.969487|1.783967|2.041434|2.159365|1.954592|1.724344|1.661581|48.737724|2.807251|1.591463|2.570541|4.866008|3.759969|2.415186|2.547781|3.192307|3.408956|0.094253|4.279009|3.946020|4.428108|5.974161|7.441750|5.655384|16.529790|17.516472|8.815580|6.808790|9.942268|0.044670|0.049878|0.051780|0.060136|0.055456|0.046595|0.045213|0.040729|0.065156|0.059874|0.065439|0.067602|0.090521|0.094184|0.090779|0.105105|0.149259|0.500000| |1.605156|2.777268|1.675314|1.892649|2.025223|1.876484|1.663207|1.586433|46.892349|2.743280|1.574846|2.378386|4.626334|3.340359|2.135199|2.212610|2.658460|2.922247|0.083623|3.523182|3.219655|3.564493|4.724586|5.927082|4.646626|17.013651|17.615427|8.872367|5.487039|8.441362|0.041332|0.045414|0.047641|0.054715|0.053925|0.046548|0.044552|0.040516|0.057073|0.054116|0.056631|0.059978|0.073321|0.077623|0.075797|0.086854|0.131884|0.301376|0.500000| |1.565252|2.660577|1.571289|1.753653|1.816933|1.669358|1.508764|1.471148|44.107296|2.482879|1.401250|2.071022|3.893415|2.938578|1.925782|1.967624|2.328960|2.480271|0.067798|3.010360|3.017668|3.586214|4.682718|4.680500|3.586100|10.106478|8.927193|17.503618|8.926911|10.107284|0.040756|0.044155|0.046791|0.051450|0.046969|0.041092|0.039258|0.036275|0.052993|0.048770|0.051496|0.052239|0.066917|0.066395|0.072697|0.093310|0.093437|0.212377|0.216521|0.500000| 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