Version2.4 2021-05-26T08:00:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc(cc(c1O)Br)[C@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc(cc3)F C40094379 RHF 6-31G(d) (6D,7F) COc1cc(cc(c1O)Br)[C@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc(cc3)F C01[X(C22H20Br1F1N1O7)] 150 C1 535 OCCOCCN1C(=O)C(=C([C@@H]1c1cc(Br)c(c(c1)OC)O)C(=O)c1ccc(cc1)F)[O-] OCCOCCN1C(=O)C(=C([C@@H]1c1cc(Br)c(c(c1)OC)O)C(=O)c1ccc(cc1)F)[O-] COc1cc(cc(Br)c1O)[C@@H]2N(CCOCCO)C(=O)C(=C2C(=O)c3ccc(F)cc3)[O-] InChIKey=RUKGBASGGCFWRC-SFHVURJKSA-M InChI=1S/C22H21BrFNO7/c1-31-16-11-13(10-15(23)20(16)28)18-17(19(27)12-2-4-14(24)5-3-12)21(29)22(30)25(18)6-8-32-9-7-26/h2-5,10-11,18,26,28-29H,6-9H2,1H3/p-1/t18-/m0/s1 InChI=1/C22H21BrFNO7/c1-31-16-11-13(10-15(23)20(16)28)18-17(19(27)12-2-4-14(24)5-3-12)21(29)22(30)25(18)6-8-32-9-7-26/h2-5,10-11,18,26,28-29H,6-9H2,1H3/p-1/t18-/m0/s1/fC22H20BrFNO7/h29h/q-1 COc1cc(cc(c1O)Br)[C@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc(cc3)F C01[X(C22H20Br1F1N1O7)] 150 C01 535 OCCOCCN1C(=O)C(=C([C@@H]1c1cc(Br)c(c(c1)OC)O)C(=O)c1ccc(cc1)F)[O-] OCCOCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)F)[C@@H]1[C]1[CH][C]([C]([C]([CH]1)OC)O)Br)=O CO[C]1[CH][C]([CH][C](Br)[C]1O)[C@H]2[C](C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(=O)C(=O)N2CCOCCO InChIKey=SBNFHAQFLZJMJC-SFHVURJKSA-N InChI=1S/C22H20BrFNO7/c1-31-16-11-13(10-15(23)20(16)28)18-17(19(27)12-2-4-14(24)5-3-12)21(29)22(30)25(18)6-8-32-9-7-26/h2-5,10-11,18,26,28H,6-9H2,1H3/t18-/m0/s1 InChI=1/C22H20BrFNO7/c1-31-16-11-13(10-15(23)20(16)28)18-17(19(27)12-2-4-14(24)5-3-12)21(29)22(30)25(18)6-8-32-9-7-26/h2-5,10-11,18,26,28H,6-9H2,1H3/t18-/m0/s1 4001.7950610177 -4092.5582614 1-A 14725.3985 130 405 535 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12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 78.91834 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 13428.2284 18398.9293 23297.6229 0.99854 0.04660 -0.02718 -0.04598 0.99868 0.02270 0.02820 -0.02142 0.99937 1 0.00645 0.00471 0.00372 0.13440 0.09809 0.07746 19.21 23.63 43.89 54.23 61.12 66.94 76.52 77.99 87.50 107.82 119.91 137.19 158.41 187.98 200.18 217.13 240.43 246.27 275.31 306.67 322.66 332.45 347.31 365.39 389.45 425.66 449.33 457.63 477.95 482.58 503.63 507.60 544.38 570.71 584.83 600.86 634.20 647.34 652.27 676.07 736.74 795.51 800.55 820.69 835.40 843.77 873.10 896.79 918.77 947.27 980.39 997.61 1026.35 1123.49 1147.83 1178.96 1207.73 1232.81 1256.61 1266.38 1299.67 1302.24 1322.70 1329.75 1337.77 1380.82 1409.32 1425.54 1439.87 1486.36 1492.22 1497.61 1551.75 1583.45 1599.33 1613.14 1667.34 1693.85 1699.79 1707.83 1722.79 1751.21 1758.38 1792.20 1826.74 1831.68 1849.45 1861.01 1862.51 1864.09 1892.92 1904.64 1920.46 1944.70 1956.24 1964.61 1980.51 1989.69 2007.32 2032.59 2062.87 2063.74 2122.78 2135.23 2141.01 2186.48 2203.80 2212.38 2233.49 2243.19 2275.64 2288.99 2307.43 2319.56 2341.31 2356.84 2372.09 2386.65 2392.82 2400.35 2411.81 2421.74 2428.03 2566.52 2584.50 2604.46 2606.53 2611.18 2801.47 2824.48 4531.62 4535.88 4559.73 4605.36 4620.88 4624.07 4659.32 4702.11 4719.65 4723.76 4724.94 4773.90 4853.66 4866.07 4878.78 4885.85 4896.96 4916.42 5883.97 5889.15 0.424164 0.453009 0.453954 0.360111 -4092.134097 -4092.105252 -4092.104308 -4092.198151 3.147510D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE COc1cc(cc(c1O)Br)[C@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc(cc3)F C40094379 RHF 6-31G(d) (6D,10F) C1 508.040717 |X|Y|Z| 70.044539 86.485536 48.372046 66.420796 18 6 7 17 1 |36.858105| |13.604087|73.516695| |7.991431|24.816289|36.858105| |6.662337|13.884895|13.780628|36.858105| |4.491809|9.174462|7.904217|13.716427|36.858105| |3.800574|8.215171|6.899222|7.987475|13.760638|36.858105| |4.011786|9.453677|8.011957|6.939221|7.944527|13.789655|36.858105| |5.291672|14.644435|13.700563|7.907852|6.796107|7.894426|13.777031|36.858105| |4.745637|12.847766|8.009512|5.232938|4.589634|5.223369|8.002369|14.136349|73.516695| |2.961775|6.583780|4.609715|4.103382|4.597540|6.703594|10.040040|6.709493|11.109672|2539.412838| |3.644880|6.808059|4.996013|7.513363|12.448292|7.511538|5.004017|4.396097|5.961423|120.767278|36.858105| |3.936196|6.945116|4.849337|7.478486|9.010730|5.622540|4.222272|4.007051|5.574701|104.215406|17.483949|0.500000| |3.030854|5.611738|3.934170|5.177487|7.391259|6.090958|4.292700|3.682497|5.224473|113.297827|12.523950|0.241206|36.858105| |2.525370|4.697622|3.200694|3.956275|5.347189|4.983908|3.676733|3.110537|4.565107|105.018218|7.905215|0.168352|13.467526|36.858105| |2.547583|4.763753|3.244567|4.034191|5.423639|4.969026|3.679290|3.133220|4.590929|104.384284|8.097839|0.175287|8.107636|12.380353|36.858105| |2.242276|4.176447|2.766992|3.299660|4.145881|3.959815|3.126576|2.706322|4.081784|93.257931|5.446995|0.130333|5.421856|7.725038|15.852119|73.516695| |3.057217|5.761896|4.056642|5.395827|7.721670|6.220209|4.384093|3.774747|5.328508|114.642038|13.046069|0.255602|8.170828|8.144161|14.045146|14.951579|53.358707| |3.043620|5.686811|3.855872|4.910401|5.962246|4.954664|3.888828|3.532564|5.118926|104.109994|7.465847|0.194394|5.124812|5.128028|7.833957|12.141168|17.959726|36.858105| |2.729380|5.262524|3.520083|4.097632|4.841116|4.615947|3.845787|3.427214|5.109211|109.434980|5.151066|0.129157|3.995137|4.176117|6.011941|10.700652|10.410109|12.534982|36.858105| |3.018399|6.098737|4.186874|4.639764|5.388548|5.523005|4.825813|4.243806|6.239629|134.374064|4.930151|0.121205|3.791445|3.759663|4.848973|8.091065|8.517971|7.962860|13.608021|73.516695| |2.610383|5.301395|3.493741|3.620907|4.047261|4.424212|4.216163|3.726492|5.834805|132.545866|3.693949|0.092242|3.076829|3.124512|3.839852|6.746084|6.042624|5.181836|8.098498|24.274608|36.858105| |2.778013|5.866376|3.818926|3.669582|3.900514|4.434503|4.729875|4.314973|7.056395|155.497544|3.323835|0.083876|2.803374|2.748392|3.170411|5.403824|4.989382|4.029520|5.222909|14.411527|12.575178|36.858105| |3.143872|6.687661|4.175708|3.882031|3.830093|4.074357|4.441052|4.497367|7.514787|134.995439|3.218121|0.084202|2.654722|2.534163|2.893422|4.879427|4.669118|3.889805|4.714139|12.246453|7.919656|13.596135|73.516695| |2.196919|4.070330|2.702784|3.196127|4.061873|3.985824|3.130877|2.675324|4.044871|94.771039|5.282974|0.123091|7.884469|15.778455|7.974000|11.713861|7.486759|3.994419|3.473485|5.602866|2.741685|2.435239|3.971089|73.516695| |3.017607|5.504375|3.754516|4.688721|5.892581|5.135084|3.967702|3.521720|5.112809|107.367660|7.279033|0.175168|13.332659|7.565394|5.089758|6.957239|6.971560|3.766094|3.109441|5.430320|2.581464|2.442238|4.168652|10.983272|36.858105| |2.597824|4.757883|3.155663|3.698026|4.456704|4.252304|3.473814|3.071656|4.619821|100.709400|5.103378|0.125624|8.077094|6.412004|4.307351|6.229255|5.553616|3.137279|2.705038|4.734580|2.323326|2.212995|3.742003|11.023043|15.709698|73.516695| |3.596911|6.298049|4.184649|5.251467|5.709706|4.652379|3.857972|3.695261|5.384266|101.151642|6.229255|0.174150|7.509459|4.936748|3.945002|5.645194|5.835670|3.422972|2.823632|5.033584|2.397415|2.324422|4.092022|7.434968|12.497114|14.606079|36.858105| |3.673779|6.512717|4.203558|4.770757|4.849425|4.308262|3.869939|3.818881|5.726046|103.847672|4.629401|0.126437|5.201456|3.840789|3.189411|4.729442|4.688865|2.873159|2.478911|4.545752|2.221864|2.215902|3.918459|6.075671|7.577447|11.754435|13.690411|36.858105| |3.992300|6.705774|4.016310|4.323737|4.017195|3.558382|3.376355|3.543031|5.527540|92.155763|3.762696|0.107798|3.920369|3.066485|2.678079|4.076985|3.976649|2.553598|2.226256|4.101309|2.026368|2.046896|3.694349|4.920042|5.012846|8.054299|7.878278|13.769671|36.858105| |4.265652|6.635064|3.824793|4.243680|3.789926|3.216416|3.020050|3.226237|5.047421|82.062261|3.689860|0.112161|3.689112|2.916165|2.616491|4.011739|3.930456|2.585200|2.216240|4.025728|1.974262|1.976245|3.619957|4.646941|4.444359|6.926345|6.892133|8.022208|13.810650|36.858105| |4.130420|6.373675|3.781090|4.523651|4.115490|3.322740|2.991982|3.129007|4.783168|80.239918|4.313076|0.139856|4.249538|3.292030|2.965358|4.497828|4.496455|2.941901|2.436465|4.324264|2.082375|2.040858|3.735807|5.144277|4.974305|7.343161|7.872549|6.874486|7.903196|13.851028|36.858105| |3.794396|6.234723|3.957455|5.074448|5.055386|3.928638|3.335985|3.330858|4.931229|87.954800|5.816670|0.190672|6.071037|4.319512|3.715947|5.429146|5.628067|3.470082|2.785147|4.868331|2.302045|2.214478|3.979118|6.516716|7.465855|9.833236|13.729188|7.979581|6.877378|8.021809|13.714892|36.858105| |4.113485|6.174390|3.356430|3.538542|3.108175|2.710558|2.624652|2.862129|4.648982|73.328649|2.993191|0.090695|2.941099|2.426676|2.231623|3.496225|3.333491|2.260008|1.974755|3.599088|1.791870|1.809920|3.351241|3.929003|3.386341|5.465513|4.642499|5.298597|8.134822|14.222930|8.144864|5.295984|97.533100| |17.561175|16.448733|6.897622|6.624518|4.501493|3.682598|3.736049|4.674192|7.293390|94.468660|3.795523|0.117824|3.058244|2.571096|2.657076|4.175174|4.413177|3.340539|2.946506|5.714966|2.732245|2.850124|5.829686|3.947824|2.955961|4.483699|3.457262|3.365677|3.560735|3.918552|4.048201|3.779270|8.437813|0.500000| |17.629487|16.970941|5.862710|4.869060|3.602815|3.191532|3.433079|4.445143|7.704818|91.298501|3.020714|0.089574|2.593672|2.211206|2.227284|3.541862|3.553085|2.620462|2.403096|4.706039|2.353241|2.531077|5.116321|3.478910|2.607499|4.087648|3.064497|3.193189|3.547075|3.785069|3.568764|3.218495|8.694681|0.300272|0.500000| |17.582036|16.459709|7.186445|6.724460|4.624455|3.826525|3.909952|4.917347|7.644394|98.252301|3.838006|0.116745|3.269650|2.658606|2.610393|4.039457|4.219330|2.985524|2.620985|5.043345|2.443456|2.552227|4.972716|4.110130|3.369700|5.112727|4.249981|4.437002|5.071937|5.616789|5.233116|4.561804|11.986328|0.299048|0.299322|0.500000| |7.387857|12.486867|8.935100|17.751738|8.947966|5.676435|4.989059|5.636702|7.513818|113.413337|7.015444|0.232816|4.885770|3.747708|3.836658|5.645586|6.910014|4.806524|3.837020|7.298748|3.233340|3.204882|6.132788|5.422151|4.491548|6.270168|5.324236|4.659544|4.422428|4.692121|5.314730|5.771678|8.801144|0.226706|0.144859|0.216878|0.500000| |3.140242|6.520833|4.969953|5.667663|8.931568|17.771028|8.951117|5.640484|7.515069|220.927428|6.971675|0.140672|6.481778|5.821197|5.682570|7.988194|8.804089|4.870677|4.686713|9.508504|4.441744|4.247446|6.586534|8.312588|5.236138|8.024231|4.330746|3.951590|3.214666|2.899335|3.014777|3.612749|5.526117|0.085442|0.075229|0.088441|0.124589|0.500000| |5.572178|16.102013|8.045361|5.088856|4.201360|4.444354|6.050026|10.169054|35.683586|162.223364|3.153754|0.084296|2.748839|2.393279|2.412233|3.830485|3.819159|2.739328|2.699128|5.751361|3.007812|3.577841|7.061796|3.777475|2.711700|4.344731|2.929642|3.128739|3.124365|2.910523|2.735265|2.749466|6.154012|0.128550|0.145954|0.134056|0.119181|0.101140|0.500000| |3.574367|6.604891|4.467327|5.888326|6.486726|4.999191|4.053696|3.874058|5.547454|104.161307|7.345604|0.214368|4.750743|4.376099|5.779992|8.855742|12.571644|17.588559|8.945635|13.351130|4.893223|4.065265|7.438198|6.162191|3.666254|5.363924|3.524850|2.981845|2.703170|2.782257|3.183002|3.675452|5.493106|0.112671|0.083850|0.095765|0.166684|0.127054|0.083794|0.500000| |2.726697|4.954316|3.233476|4.007711|4.622010|3.920146|3.194251|2.959247|4.415975|88.970928|5.954508|0.167817|4.563304|4.772901|7.220150|12.615428|12.505225|17.530803|8.982763|10.284842|4.277900|3.381985|5.863160|6.871350|3.449791|5.205932|3.146759|2.632343|2.366147|2.430818|2.799757|3.276332|4.826281|0.083547|0.066260|0.074897|0.113634|0.108938|0.066406|0.301263|0.500000| |2.561655|4.853707|3.125302|3.543646|3.931628|3.713871|3.250246|3.010842|4.624512|94.965310|4.154185|0.110139|3.331480|3.465192|4.720268|8.803864|7.641348|8.912485|17.457648|16.596125|7.183224|4.792379|8.100370|5.296212|2.689656|4.215421|2.498188|2.216240|2.028191|2.043961|2.245865|2.513606|4.159223|0.077786|0.063547|0.067714|0.095089|0.103022|0.068963|0.208954|0.226640|0.500000| |2.426098|4.674877|3.112936|3.567420|4.325308|4.342215|3.598341|3.116711|4.713208|107.737417|4.731133|0.115190|3.970639|4.440809|6.645158|13.183281|9.721628|8.888580|17.591449|16.506811|7.336098|4.747876|7.200394|6.732430|3.078076|4.861996|2.710423|2.384683|2.120019|2.087594|2.281550|2.626647|4.180579|0.071448|0.059955|0.065584|0.092279|0.130573|0.068576|0.175170|0.208443|0.300635|0.500000| |2.423730|4.808611|3.060719|3.172209|3.430215|3.590225|3.443229|3.172859|5.093826|109.101898|3.238692|0.083480|2.727440|2.788334|3.428869|6.212692|5.289000|4.740633|7.346760|16.555998|17.478347|8.889717|12.667416|4.411631|2.313755|3.723821|2.171534|2.012013|1.857981|1.831751|1.939480|2.121150|3.778727|0.071334|0.061422|0.062792|0.081254|0.099512|0.074613|0.125699|0.114977|0.218355|0.183175|0.500000| |2.360254|4.759223|3.141999|3.276522|3.782234|4.284220|4.009634|3.411596|5.380291|134.222431|3.548261|0.086882|3.084733|3.241290|3.977175|7.177583|5.889604|4.732692|7.136403|16.507885|17.488326|8.846351|10.128334|5.148679|2.583481|4.198024|2.344462|2.173971|1.962064|1.893636|1.991868|2.220013|3.854558|0.067753|0.059398|0.062400|0.081282|0.126988|0.076310|0.118143|0.111458|0.170027|0.215870|0.299872|0.500000| |2.443902|5.079591|3.199812|3.050198|3.211919|3.632411|3.908162|3.616199|6.200548|138.967961|2.813483|0.071736|2.450118|2.434582|2.766904|4.814282|4.200406|3.353009|4.264113|10.292945|8.901990|17.574776|16.877391|3.917819|2.170152|3.553378|2.066094|1.988119|1.849598|1.784542|1.831211|1.970384|3.711765|0.069214|0.063021|0.062673|0.075465|0.098996|0.088225|0.092853|0.081057|0.113221|0.112613|0.215833|0.212178|0.500000| |2.908186|6.316596|4.264181|4.000221|4.354546|5.358049|6.086253|5.187754|8.362956|210.032560|3.546446|0.087371|3.023132|2.926330|3.284833|5.461947|5.159419|3.922046|4.792886|12.858324|8.898712|17.568318|16.475775|4.595524|2.652200|4.278638|2.509788|2.418171|2.209655|2.097695|2.144240|2.340638|4.288200|0.081002|0.073074|0.074882|0.093721|0.141815|0.112422|0.109447|0.090365|0.116443|0.124500|0.174096|0.214817|0.301338|0.500000| |3.630715|7.818408|5.020044|4.717609|4.542925|4.657277|4.977843|5.170073|8.147769|137.852025|3.710180|0.097616|2.949424|2.759906|3.171659|5.238106|5.319090|4.504641|5.266327|14.252410|7.515075|9.985167|35.694388|4.247995|2.578374|4.045888|2.552846|2.421125|2.278308|2.245300|2.335736|2.497858|4.641641|0.106974|0.090020|0.088690|0.115104|0.113302|0.120614|0.140758|0.103049|0.137902|0.119965|0.181530|0.150065|0.189969|0.229683|0.500000| 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