Version2.4 2021-05-27T08:20:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)[C@H]([C@H](c1ccc(cc1)Br)C2=C(c3ccccc3C2=O)[O-])C(=O)C(=O)OCC C59518158 RHF 6-31G(d) (6D,7F) CCOC(=O)[C@H]([C@H](c1ccc(cc1)Br)C2=C(c3ccccc3C2=O)[O-])C(=O)C(=O)OCC C01[X(C24H20Br1O7)] 150 C1 535 CCOC(=O)[C@H]([C@@H](C1=C([O-])c2c(C1=O)cccc2)c1ccc(cc1)Br)C(=O)C(=O)OCC CCOC(=O)[C@H]([C@@H](C1=C([O-])c2c(C1=O)cccc2)c1ccc(cc1)Br)C(=O)C(=O)OCC CCOC(=O)[C@H]([C@H](c1ccc(Br)cc1)C2=C([O-])c3ccccc3C2=O)C(=O)C(=O)OCC InChIKey=YKJVQPTWRBSNID-IEBWSBKVSA-M InChI=1S/C24H21BrO7/c1-3-31-23(29)19(22(28)24(30)32-4-2)17(13-9-11-14(25)12-10-13)18-20(26)15-7-5-6-8-16(15)21(18)27/h5-12,17,19,26H,3-4H2,1-2H3/p-1/t17-,19-/m1/s1 InChI=1/C24H21BrO7/c1-3-31-23(29)19(22(28)24(30)32-4-2)17(13-9-11-14(25)12-10-13)18-20(26)15-7-5-6-8-16(15)21(18)27/h5-12,17,19,26H,3-4H2,1-2H3/p-1/t17-,19-/m1/s1/fC24H20BrO7/h26h/q-1 CCOC(=O)[C@H]([C@H](c1ccc(cc1)Br)C2=C(c3ccccc3C2=O)[O-])C(=O)C(=O)OCC C01[X(C24H20Br1O7)] 150 C01 535 CCOC(=O)[C@H]([C@@H](C1=C([O-])c2c(C1=O)cccc2)c1ccc(cc1)Br)C(=O)C(=O)OCC CCOC(=O)[C@H]([C@@H]([C]1[C](=O)[C]2[C]([CH][CH][CH][CH]2)[C]1[O])[C]1[CH][CH][C]([CH][CH]1)Br)C(=O)C(=O)OCC CCOC(=O)[C@H]([C@H]([C]1[CH][CH][C](Br)[CH][CH]1)[C]2[C]([O])[C]3[CH][CH][CH][CH][C]3C2=O)C(=O)C(=O)OCC InChIKey=JUHYSFDDOIYZSB-IEBWSBKVSA-N InChI=1S/C24H20BrO7/c1-3-31-23(29)19(22(28)24(30)32-4-2)17(13-9-11-14(25)12-10-13)18-20(26)15-7-5-6-8-16(15)21(18)27/h5-12,17,19H,3-4H2,1-2H3/t17-,19-/m1/s1 InChI=1/C24H20BrO7/c1-3-31-23(29)19(22(28)24(30)32-4-2)17(13-9-11-14(25)12-10-13)18-20(26)15-7-5-6-8-16(15)21(18)27/h5-12,17,19H,3-4H2,1-2H3/t17-,19-/m1/s1 3773.6853119224 -4014.4978274 1-A 17216.6419 128 407 535 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1356.65 1375.22 1393.28 1399.78 1408.04 1440.43 1456.45 1508.65 1535.55 1548.61 1572.47 1576.12 1581.69 1583.12 1609.03 1634.86 1649.26 1687.84 1690.40 1698.90 1724.59 1748.75 1759.77 1788.14 1795.10 1800.04 1821.67 1832.76 1868.31 1871.72 1873.00 1881.70 1894.16 1949.65 2017.56 2026.44 2049.44 2051.00 2056.75 2082.87 2106.85 2145.71 2159.75 2206.77 2228.17 2247.90 2259.74 2278.60 2283.84 2289.94 2330.81 2343.38 2345.83 2349.12 2365.48 2370.20 2393.50 2404.70 2408.98 2536.13 2559.12 2578.59 2589.26 2626.80 2760.00 2872.10 2900.86 2925.12 4614.48 4621.79 4677.16 4679.31 4706.67 4708.76 4710.79 4719.37 4750.78 4756.97 4770.36 4778.48 4791.67 4822.58 4853.05 4859.65 4864.25 4869.76 4886.13 4891.12 0.424803 0.453497 0.454441 0.360556 -4014.073024 -4014.044331 -4014.043386 -4014.137272 3.148952D-04 MUNgauss RevisionA2.1 retrievium 27-May-2021 DUDE CCOC(=O)[C@H]([C@H](c1ccc(cc1)Br)C2=C(c3ccccc3C2=O)[O-])C(=O)C(=O)OCC C59518158 RHF 6-31G(d) (6D,10F) C1 499.039239 |X|Y|Z| 102.225160 73.736718 36.475320 65.024981 16 6 16 |36.858105| |12.573827|36.858105| |8.064019|13.449942|73.516695| |5.274447|8.125391|25.446224|36.858105| |4.629053|7.226975|15.310213|16.080298|73.516695| |4.071035|5.186160|14.448785|12.540584|14.001848|36.858105| |4.190528|4.983313|13.934520|8.977001|10.622703|17.637595|0.500000| |3.171201|3.931605|9.238009|7.506432|11.756920|12.211200|0.243516|36.858105| |3.051093|3.870300|8.611619|7.230630|13.326722|8.906577|0.174984|17.603629|0.500000| |2.641436|3.089795|6.944743|4.925678|7.868011|7.492135|0.181856|12.467218|0.250003|36.858105| |2.332745|2.708894|5.821535|4.045149|6.863378|5.388816|0.128543|7.531244|0.207221|13.718461|36.858105| |2.040980|2.299935|4.827400|3.179876|5.382822|4.045891|0.102939|4.989747|0.134310|7.864026|13.730997|36.858105| |1.979556|2.183587|4.595436|2.932211|4.844097|3.763942|0.101503|4.425304|0.111868|6.859588|8.005324|13.830962|36.858105| |2.150229|2.359265|5.067579|3.203741|5.136037|4.277988|0.121699|4.977760|0.116690|7.875949|6.890829|7.915449|13.764383|36.858105| |2.495467|2.802568|6.242065|4.085209|6.365299|5.948978|0.171129|7.460756|0.155505|13.642245|7.971118|6.865477|7.979980|13.770101|36.858105| |1.676701|1.808370|3.695144|2.281252|3.820253|2.761434|0.075713|3.065258|0.080098|4.063917|4.595104|6.684594|9.969014|6.665587|4.588427|2539.412838| |3.074325|3.749638|8.344778|6.166883|10.235374|7.529987|0.196089|12.659784|0.252892|7.504010|5.244085|3.958262|3.721796|4.301676|6.114673|92.733384|36.858105| |3.119940|3.622076|7.974529|5.195124|8.182958|6.119113|0.191892|7.293165|0.154699|5.630543|4.083617|3.355717|3.360467|4.066114|5.595308|87.046069|13.495952|36.858105| |2.756010|3.141138|6.383860|4.013260|6.830734|4.246431|0.125608|4.986097|0.120450|4.132059|3.309441|2.823030|2.814127|3.263484|4.083039|76.415622|8.122258|12.572532|36.858105| |2.546199|2.785492|5.469946|3.258961|5.541608|3.375738|0.101717|3.713295|0.091998|3.260489|2.710756|2.401023|2.439412|2.813732|3.346643|68.808422|5.162997|7.271036|13.884028|36.858105| |2.250436|2.449884|4.651445|2.768865|4.865279|2.796235|0.081648|3.088874|0.079746|2.758803|2.387987|2.144255|2.156962|2.416357|2.779582|62.291404|4.080142|4.958379|8.023035|13.620949|36.858105| |2.145825|2.382051|4.476076|2.729756|4.953605|2.720539|0.076913|3.093551|0.082481|2.744731|2.429181|2.166793|2.135597|2.338092|2.676890|61.618909|4.075804|4.489128|6.929598|7.877833|13.771568|36.858105| |2.268505|2.595615|4.943343|3.134445|5.820207|3.125041|0.085960|3.730550|0.101397|3.214404|2.839061|2.467251|2.378276|2.582181|3.017401|67.013897|5.146555|5.192466|7.923062|6.773770|7.879434|13.620053|36.858105| |2.569857|3.001604|5.950971|3.896793|7.082916|3.994149|0.110122|5.006323|0.130596|4.085366|3.422253|2.875307|2.767147|3.077683|3.776337|75.182919|8.089595|8.086698|13.737138|7.921722|6.930459|8.022499|13.888474|36.858105| |2.713130|3.291673|6.756113|4.808546|8.994953|5.080001|0.130022|7.423496|0.202924|5.446388|4.477562|3.511923|3.231665|3.533551|4.520047|84.081161|13.337766|8.151012|8.103248|5.196966|4.490009|4.954770|7.259193|12.565830|36.858105| |2.494228|3.034537|6.040419|4.310092|8.586470|4.407452|0.108599|6.276047|0.200869|4.936179|4.495436|3.522328|3.114723|3.240767|3.951954|82.242156|7.936039|5.408661|5.439971|4.008277|3.718543|4.282349|6.194946|7.917472|15.704525|73.516695| |3.253021|3.612576|8.137653|4.892857|7.282961|6.004807|0.218015|6.071636|0.128539|5.184975|3.769879|3.213835|3.346445|4.210381|5.738608|87.871321|7.931612|15.536470|7.913268|6.224929|4.294529|3.720705|4.002803|5.421386|5.383365|7.210966|73.516695| |3.706188|4.459132|11.214613|7.776862|10.472371|12.512462|0.248430|7.452285|0.185488|6.615698|5.545504|4.335812|3.962413|4.275725|5.401108|100.042777|4.912149|4.205064|3.201170|2.679907|2.295138|2.248022|2.535471|3.076743|3.780798|6.257822|7.624103|36.858105| |3.571806|4.350352|9.982718|6.832186|10.441359|7.922565|0.165249|5.855064|0.167631|5.251774|5.000143|4.001631|3.518566|3.583035|4.239756|92.562349|4.108306|3.480735|2.798206|2.375361|2.084972|2.073971|2.342933|2.771813|3.400767|5.886308|6.134418|16.016866|73.516695| |3.242231|3.576840|8.428737|5.060987|7.212900|7.298443|0.200516|5.414865|0.130106|5.817475|4.974459|4.359943|4.332112|4.830469|5.679179|111.380323|4.022782|3.733027|2.881912|2.491906|2.131833|2.053696|2.260536|2.696811|3.155908|5.182579|7.210967|12.431447|14.470518|36.858105| |3.397085|3.573069|8.404188|4.645727|6.530874|6.297727|0.202427|4.653334|0.109746|4.830307|4.020224|3.642982|3.806696|4.454886|5.172544|102.298503|3.773327|3.742688|2.888944|2.552038|2.160302|2.042160|2.206640|2.622674|2.957688|4.760757|7.662985|7.990766|10.266431|16.042934|73.516695| |2.695747|2.947085|6.507278|3.963694|6.066926|5.244604|0.138307|4.540916|0.115344|5.351114|5.200837|4.949843|4.878041|4.982608|5.219750|128.103057|3.441177|3.148141|2.527955|2.209454|1.927956|1.878216|2.066536|2.418644|2.827283|4.780650|5.911484|8.030648|12.306794|14.516417|15.255180|73.516695| |2.380246|2.510098|5.356002|3.135467|4.884989|3.925008|0.109669|3.526062|0.089642|4.160665|4.079085|4.236551|4.550763|4.660763|4.438573|133.227883|2.872770|2.735132|2.253315|2.019267|1.774281|1.714963|1.854855|2.135166|2.416516|4.079396|5.236123|5.145659|8.210335|8.158746|12.721710|23.785511|36.858105| |2.039331|2.160867|4.474355|2.660659|4.299573|3.214603|0.087410|3.068064|0.080671|3.685833|3.918090|4.404683|4.672356|4.295447|3.834167|151.952530|2.539672|2.385089|2.020598|1.819902|1.626296|1.590094|1.721885|1.952272|2.208603|3.810499|4.445410|4.034714|6.880622|5.295723|8.195216|14.272144|12.582643|36.858105| |17.536137|8.877081|10.227808|4.273837|7.126144|3.368862|0.094748|2.753897|0.074937|2.327418|2.093116|1.848898|1.788938|1.922332|2.198248|52.263423|2.704193|2.732150|2.492631|2.338062|2.111616|2.029394|2.129069|2.360116|2.461264|4.084211|4.984329|3.116946|5.471111|2.757767|5.076792|4.198133|2.112268|1.843515|0.500000| |17.567307|8.850240|12.913830|4.893032|7.469805|4.001714|0.114639|3.061763|0.081565|2.619054|2.332718|2.060291|2.005420|2.170994|2.492386|58.126809|2.875704|2.896966|2.523667|2.331122|2.060586|1.965594|2.078842|2.354552|2.513217|4.138503|5.454564|3.878960|6.711921|3.487528|6.576145|5.135803|2.562950|2.171004|0.300319|0.500000| |17.574533|8.857912|12.935829|4.910790|7.493286|4.002532|0.120330|3.155087|0.082281|2.642784|2.296734|2.020081|1.986924|2.191083|2.552619|57.292416|3.156735|3.341325|2.957484|2.779903|2.423316|2.263656|2.357392|2.679765|2.758618|4.418132|6.361994|3.524284|5.824458|3.177249|6.092130|4.665297|2.349140|2.002377|0.300244|0.301114|0.500000| |8.810869|17.601527|16.545796|7.252677|12.936200|4.747591|0.120401|3.706791|0.105524|2.963363|2.678806|2.277254|2.130148|2.255853|2.640797|60.402662|3.416593|3.185834|2.797512|2.477992|2.220267|2.196560|2.412743|2.750489|3.075085|5.211225|5.559798|4.391110|8.168977|3.460630|5.953583|5.203732|2.475545|2.160437|0.211354|0.211095|0.173053|0.500000| |8.816278|17.612012|16.558296|7.295590|13.030274|4.743350|0.126884|3.871159|0.106966|2.995436|2.623220|2.222346|2.107084|2.277133|2.710693|59.448863|3.912456|3.801315|3.421499|3.034354|2.691331|2.635006|2.878128|3.307778|3.555316|5.797559|6.520026|3.893843|6.701915|3.156329|5.586180|4.715752|2.281247|1.994083|0.211547|0.173034|0.211295|0.302575|0.500000| |2.338164|2.761477|5.819035|4.130909|7.369549|5.120765|0.117198|7.021450|0.231492|8.929716|17.720430|8.952057|5.685242|4.961526|5.658119|130.234053|4.938939|3.744825|3.133561|2.569484|2.303141|2.385269|2.822887|3.351214|4.489486|8.558380|6.014894|5.312559|9.267421|4.428500|6.369274|8.186393|3.602983|3.518202|0.058741|0.064666|0.063051|0.077385|0.074621|0.500000| |1.881919|2.110741|4.334619|2.823276|4.882399|3.424964|0.086872|4.076530|0.114936|5.612214|8.884671|17.745193|8.929548|5.637800|4.950270|219.623924|3.341315|2.860740|2.483101|2.144806|1.950327|1.989144|2.254830|2.565033|3.087581|5.667342|4.857936|3.727127|6.424048|3.715644|5.579848|7.659508|3.804378|4.202625|0.047835|0.052874|0.051404|0.058757|0.056740|0.215365|0.500000| |2.038730|2.191958|4.648974|2.850569|4.562761|3.676518|0.108367|4.061352|0.096345|5.615221|4.963190|5.641914|8.914101|17.741884|8.906879|219.108477|3.717640|3.722698|3.066149|2.731802|2.349485|2.238279|2.414917|2.830068|3.112121|5.040901|7.111917|3.656364|5.510094|4.252915|7.417888|7.721548|4.384913|4.037797|0.050820|0.057316|0.058271|0.057880|0.058832|0.107702|0.124169|0.500000| 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