Version2.1 2020-12-26T10:49:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 12-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c(cc(c(c1O)O)O)[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O C03870413 RHF 6-31G(d) (6D,7F) c1c(cc(c(c1O)O)O)[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O C01[X(C22H18O11)] 147 C1 531 Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c4cc(O)c(O)c(O)c4 InChIKey=WMBWREPUVVBILR-NQIIRXRSSA-N InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 c1c(cc(c(c1O)O)O)[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O C01[X(C22H18O11)] 147 C01 531 Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O O[C]1[CH][C]([C]2[C]([CH]1)O[C@H]([C@@H](C2)OC(=O)[C]1[CH][C]([C]([C]([CH]1)O)O)O)[C]1[CH][C]([C]([C]([CH]1)O)O)O)O O[C]1[CH][C](O)[C]2C[C@@H](OC(=O)[C]3[CH][C](O)[C](O)[C](O)[CH]3)[C@@H](O[C]2[CH]1)[C]4[CH][C](O)[C](O)[C](O)[CH]4 InChIKey=WMBWREPUVVBILR-NQIIRXRSSA-N InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 3363.2668051675 -1667.0588394 1-A 17921.8226 119 412 531 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1641.36 1671.87 1681.86 1736.56 1748.33 1754.93 1763.48 1769.74 1802.52 1834.34 1869.44 1878.67 1880.05 1884.12 1900.49 1935.13 1943.27 1954.85 1974.28 1989.38 1997.35 2045.69 2055.02 2071.91 2076.99 2088.80 2103.13 2116.68 2120.56 2145.36 2188.29 2202.06 2210.67 2240.62 2251.92 2350.27 2355.03 2364.15 2369.53 2438.82 2473.43 2477.65 2599.08 2615.84 2627.76 2629.26 2632.36 2636.96 2855.54 4615.72 4631.54 4728.32 4768.35 4829.76 4856.11 4861.87 4884.49 4910.94 4950.71 5872.73 5874.19 5878.46 5889.54 5918.58 5921.23 5923.68 5925.23 0.409102 0.437235 0.438179 0.348193 -1666.649737 -1666.621605 -1666.620661 -1666.710647 3.018145D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE c1c(cc(c(c1O)O)O)[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O C03870413 RHF 6-31G(d) (6D,10F) C1 458.084912 |X|Y|Z| 72.284811 107.725474 33.044571 63.604600 24 6 8 22 2 |36.858105| |13.723542|36.858105| |7.934678|13.750598|36.858105| |6.881504|7.943888|13.756693|36.858105| |7.937585|6.869231|7.933271|13.759026|36.858105| |13.776562|7.948181|6.888752|7.967155|13.790602|36.858105| |7.870256|5.193263|4.620966|5.295457|8.215059|14.011905|73.516695| |5.206669|4.609937|5.255818|8.104346|14.008615|7.926203|12.543304|73.516695| |4.629994|5.257345|8.074149|14.150826|8.045377|5.258133|7.226377|12.552374|73.516695| |7.599859|12.593074|7.565872|5.027268|4.445220|5.040864|6.874117|5.999803|6.944138|36.858105| |7.322599|8.924404|5.645753|4.217864|4.003643|4.794434|6.885083|5.550923|5.938387|17.538788|0.500000| |5.545110|7.476880|5.782169|4.209251|3.753058|4.121149|5.921527|5.301773|6.161703|12.446917|0.247439|36.858105| |4.937604|6.844976|6.224877|4.480277|3.796960|3.928946|5.606882|5.408940|6.754421|8.884769|0.174723|17.648296|0.500000| |4.037320|4.915773|4.092736|3.197207|2.914594|3.173506|4.811948|4.304607|4.917831|7.605514|0.196727|12.515589|0.245023|36.858105| 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|5.341252|8.054537|6.819038|4.603880|3.866532|4.060022|5.720393|5.427679|6.809416|13.499607|0.259463|7.974105|0.200807|6.611291|7.982290|5.251301|4.636951|5.312871|8.198178|14.108223|73.516695| |2.327728|2.698468|2.639435|2.253486|2.023047|2.050333|3.235314|3.186248|3.809699|3.197194|0.086615|3.003032|0.082034|3.370915|4.600223|5.301611|8.166027|14.142398|7.981016|5.239594|7.189972|73.516695| |2.588432|2.957587|2.690198|2.254399|2.077831|2.194716|3.483149|3.222613|3.668460|3.834255|0.106183|4.471343|0.115057|6.833628|8.170200|14.131127|8.002802|5.243270|4.633232|5.319320|7.180408|7.185861|73.516695| |5.914324|6.618171|5.014361|4.005573|3.835777|4.429132|6.553929|5.465120|5.799238|8.042804|0.202032|13.402089|0.258236|7.890189|5.130780|3.863431|3.104351|2.992900|3.457839|4.621186|9.398901|4.403382|6.590191|73.516695| 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|2.903274|2.763071|2.543320|2.457163|2.557397|2.780620|4.857309|4.190978|3.936497|2.720455|0.074140|3.151126|0.085670|2.839692|2.325351|2.079793|1.815349|1.739311|1.867804|2.161805|4.091210|2.754793|3.816764|7.154002|5.103089|8.108810|7.979148|13.832323|36.858105| |3.037308|2.774384|2.504317|2.445215|2.622296|2.936379|5.317671|4.315976|3.866877|2.695652|0.075232|3.001274|0.079505|2.699506|2.236750|1.995766|1.753741|1.692599|1.825249|2.104560|4.017366|2.689566|3.630700|6.852524|4.483248|6.791941|6.903457|7.939611|13.737552|36.858105| |3.708889|3.256933|2.827237|2.729887|2.982607|3.499495|6.384742|4.786085|4.195669|3.148709|0.089740|3.441812|0.088186|3.030930|2.480598|2.172728|1.897131|1.840292|2.008481|2.345914|4.546405|2.901658|3.906754|8.222102|5.046812|7.118100|7.960935|6.858019|7.938862|13.768259|36.858105| 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|2.427216|2.338201|2.204558|2.155820|2.227665|2.365432|4.162528|3.731910|3.535895|2.303127|0.062582|2.631222|0.072784|2.426549|2.040553|1.860812|1.645080|1.575290|1.673577|1.904216|3.562733|2.521645|3.433274|5.655345|3.901638|6.636456|5.199840|7.872638|14.021055|8.220199|5.293337|4.618779|7.221258|12.604951|73.516695| |17.703083|8.874383|5.635628|4.955431|5.652177|8.941224|12.638052|7.476493|6.524811|7.028596|0.222463|5.349541|0.125036|4.117722|3.612738|2.890155|2.556114|2.646139|3.156438|3.848278|8.682555|4.062664|4.705103|10.783106|4.538195|6.511873|4.320283|3.320589|2.985353|3.206811|4.068061|5.094804|7.207384|4.876493|4.390013|0.500000| |5.633184|8.866901|17.764268|8.985999|5.664259|4.964248|6.520631|7.577527|13.159603|6.950106|0.141618|5.719659|0.185172|4.209373|4.233928|3.320665|3.060837|3.391297|4.372248|5.198559|13.266035|5.158975|5.056372|8.166465|3.956594|6.904840|3.226616|2.766794|2.379479|2.303221|2.547608|3.045972|4.185347|3.565021|3.718675|0.123617|0.500000| 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