Version2.4 2021-05-28T20:12:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1O[C@@H]2[C@@H]([C@@H]([C@@H]3[C@@H](O2)CO[C@@H](O3)c4ccco4)O[C@@H](C)C(=O)[O-])NC(=O)C C35057183 RHF 6-31G(d) (6D,7F) Cc1ccccc1O[C@@H]2[C@@H]([C@@H]([C@@H]3[C@@H](O2)CO[C@@H](O3)c4ccco4)O[C@@H](C)C(=O)[O-])NC(=O)C C01[X(C23H26N1O9)] 171 C1 547 CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H]([C@H]1O[C@H](C(=O)[O-])C)O[C@H](OC2)c1ccco1)Oc1ccccc1C CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H]([C@H]1O[C@H](C(=O)[O-])C)O[C@H](OC2)c1ccco1)Oc1ccccc1C C[C@H](O[C@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2CO[C@@H](O[C@H]12)c3occc3)Oc4ccccc4C)C([O-])=O InChIKey=OOVBFRYHBINWNA-ZKVYJSMCSA-M InChI=1S/C23H27NO9/c1-12-7-4-5-8-15(12)31-23-18(24-14(3)25)20(30-13(2)21(26)27)19-17(32-23)11-29-22(33-19)16-9-6-10-28-16/h4-10,13,17-20,22-23H,11H2,1-3H3,(H,24,25)(H,26,27)/p-1/t13-,17-,18+,19-,20-,22-,23-/m0/s1 InChI=1/C23H27NO9/c1-12-7-4-5-8-15(12)31-23-18(24-14(3)25)20(30-13(2)21(26)27)19-17(32-23)11-29-22(33-19)16-9-6-10-28-16/h4-10,13,17-20,22-23H,11H2,1-3H3,(H,24,25)(H,26,27)/p-1/t13-,17-,18+,19-,20-,22-,23-/m0/s1/fC23H26NO9/h24H/q-1 Cc1ccccc1O[C@@H]2[C@@H]([C@@H]([C@@H]3[C@@H](O2)CO[C@@H](O3)c4ccco4)O[C@@H](C)C(=O)[O-])NC(=O)C C01[X(C23H26N1O9)] 171 C01 547 CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H]([C@H]1O[C@H](C(=O)[O-])C)O[C@H](OC2)c1ccco1)Oc1ccccc1C CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H]([C@H]1O[C@H]([C]([O])[O])C)O[C@H](OC2)C1=[CH][CH]=CO1)O[C]1[CH][CH][CH][CH][C]1C C[C]1[CH][CH][CH][CH][C]1O[C@H]2O[C@H]3CO[C@@H](O[C@@H]3[C@@H](O[C@@H](C)[C]([O])[O])[C@H]2NC(C)=O)c4occc4 InChIKey=GVSHAUDODOQMTP-ZKVYJSMCSA-N InChI=1S/C23H26NO9/c1-12-7-4-5-8-15(12)31-23-18(24-14(3)25)20(30-13(2)21(26)27)19-17(32-23)11-29-22(33-19)16-9-6-10-28-16/h4-10,13,17-20,22-23H,11H2,1-3H3,(H,24,25)/t13-,17-,18+,19-,20-,22-,23-/m0/s1 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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 6 6 6 6 6 6 6 8 6 1 6 1 6 1 6 1 6 1 8 6 8 6 1 8 6 6 6 6 8 8 6 1 6 6 8 8 7 6 8 6 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 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 15.99491 12.00000 1.00783 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 1.00783 12.00000 12.00000 15.99491 15.99491 14.00307 12.00000 15.99491 12.00000 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 11282.0501 20411.7807 29648.0561 0.99999 -0.00050 0.00486 0.00048 1.00000 0.00243 -0.00486 -0.00243 0.99999 1 0.00768 0.00424 0.00292 0.15997 0.08842 0.06087 28.60 34.17 41.79 51.25 55.16 58.76 63.82 97.39 101.33 129.81 154.89 179.85 192.35 196.77 223.27 230.82 250.31 256.29 281.54 298.34 310.31 315.37 344.53 361.68 386.26 401.21 442.10 447.47 453.74 493.55 509.92 555.64 622.25 627.41 634.40 669.05 710.29 717.56 723.86 775.33 791.82 825.53 855.16 870.53 879.42 922.46 945.90 952.33 967.97 978.10 990.46 1048.39 1109.67 1132.31 1143.55 1148.15 1205.58 1218.36 1231.20 1234.97 1276.74 1319.01 1331.58 1340.20 1372.51 1381.00 1400.02 1420.15 1433.12 1437.72 1442.31 1496.45 1504.80 1532.61 1567.47 1570.63 1579.86 1583.86 1592.06 1612.98 1655.83 1658.39 1683.44 1686.46 1706.56 1720.75 1733.41 1742.24 1751.36 1754.20 1778.72 1783.32 1798.77 1808.81 1823.99 1841.74 1846.10 1854.57 1882.31 1889.24 1901.95 1917.16 1925.42 1937.91 1959.15 1982.92 2008.88 2027.22 2045.63 2058.29 2071.58 2072.80 2109.03 2128.83 2137.25 2179.15 2192.67 2205.84 2215.56 2219.56 2241.43 2250.02 2253.78 2261.74 2267.13 2273.60 2286.69 2299.28 2318.23 2328.85 2333.05 2343.22 2350.27 2351.44 2363.85 2364.72 2400.10 2408.49 2453.74 2493.01 2574.32 2597.94 2621.46 2733.19 2817.97 4545.92 4550.09 4570.32 4572.89 4578.43 4595.19 4614.20 4615.83 4622.60 4638.45 4682.87 4686.64 4692.23 4729.62 4750.32 4776.08 4778.15 4778.75 4809.17 4826.87 4854.23 4926.31 4939.22 4986.23 5007.35 5279.15 0.511705 0.539995 0.540939 0.449322 -1613.819444 -1613.791153 -1613.790209 -1613.881826 3.072849D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE Cc1ccccc1O[C@@H]2[C@@H]([C@@H]([C@@H]3[C@@H](O2)CO[C@@H](O3)c4ccco4)O[C@@H](C)C(=O)[O-])NC(=O)C C35057183 RHF 6-31G(d) (6D,10F) C1 460.160757 |X|Y|Z| 102.726526 75.413538 27.621234 59.812460 22 6 8 17 5 |36.858105| |12.628523|36.858105| |7.541191|13.775226|36.858105| |4.995104|7.854607|13.704816|36.858105| |4.430060|6.823647|7.986933|13.827536|36.858105| |5.013612|7.873244|6.914019|7.933489|13.709146|36.858105| |7.548077|13.595546|7.981846|6.856483|7.929881|13.757448|36.858105| |6.950225|8.180400|5.303509|4.609956|5.188587|7.864134|14.045825|73.516695| |4.648236|5.280834|4.008175|3.793001|4.501858|6.688275|8.018418|24.631931|36.858105| 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|17.545998|8.868230|5.954369|4.319044|3.980627|4.576965|6.631964|12.022225|4.616351|0.109831|4.082602|0.110039|3.093444|0.078612|2.935090|0.083715|3.163021|0.081310|7.272399|2.776428|4.140810|2.247293|0.063195|4.293520|1.916244|1.753812|1.574000|1.600728|3.186491|4.928241|2.591293|0.077465|2.169918|2.546851|4.941070|4.035474|6.112214|5.179637|10.035151|4.519341|0.304852|0.500000| |17.557218|8.893013|7.272562|4.753695|3.976590|4.177327|5.577571|8.897778|3.689933|0.095026|3.301830|0.093992|2.605753|0.068758|2.439582|0.067854|2.628849|0.070280|5.737255|2.329101|3.570525|1.933702|0.053619|3.691889|1.689452|1.571567|1.423969|1.438920|2.821091|4.183825|2.268312|0.068703|1.951842|2.216542|4.167588|3.610276|4.645457|3.922894|8.143612|3.474799|0.299392|0.300944|0.500000| |7.023436|8.983668|17.694984|8.920550|5.671182|4.971495|5.667763|7.615908|3.348290|0.091311|2.816734|0.079148|2.335708|0.063317|2.261135|0.061612|2.546634|0.069994|5.456787|2.315337|3.548942|1.866859|0.050999|3.500376|1.647646|1.563040|1.407385|1.397700|2.710846|3.678448|1.966851|0.058930|1.745755|1.871345|3.458860|3.066054|3.725030|2.889160|5.713565|2.554187|0.149841|0.155474|0.224813|0.500000| |4.079770|5.612678|8.886009|17.708762|8.911951|5.635538|4.942801|6.503291|3.133049|0.090102|2.554676|0.070842|2.223827|0.061741|2.217794|0.059180|2.592776|0.073615|5.358364|2.420037|3.731260|1.906612|0.051177|3.517820|1.700698|1.646547|1.470051|1.433308|2.753190|3.450030|1.820838|0.053967|1.657205|1.693245|3.088837|2.779009|3.235382|2.374615|4.543322|2.093521|0.098412|0.100200|0.113242|0.215067|0.500000| |3.543441|4.925285|5.656826|8.921604|17.702380|8.935117|5.650648|7.447267|3.900407|0.118621|2.983431|0.080773|2.670988|0.075510|2.747713|0.071075|3.434577|0.101704|6.978644|3.203468|4.843408|2.377961|0.062222|4.370155|2.097043|2.046417|1.781558|1.710014|3.302022|3.993306|2.051103|0.060395|1.880477|1.848741|3.349109|2.996127|3.585715|2.491291|4.648433|2.143169|0.090238|0.090637|0.090462|0.124303|0.213998|0.500000| |4.088607|5.616447|4.979476|5.659988|8.936293|17.787766|8.912138|12.551795|7.385248|0.238645|4.657820|0.119527|4.034424|0.112892|4.224101|0.104775|5.976695|0.180477|13.552809|4.898168|6.793653|3.280579|0.084309|6.260766|2.726569|2.564623|2.167755|2.104450|4.200474|5.581153|2.738081|0.080898|2.435625|2.383883|4.339513|3.748439|5.161890|3.352247|6.113633|2.730859|0.108771|0.107663|0.096044|0.107944|0.124259|0.216734|0.500000| |2.645954|3.035890|2.761467|2.932719|3.599774|4.332078|3.810308|7.047967|4.756155|0.128436|3.847577|0.091053|4.084663|0.108322|5.572662|0.142848|8.790802|0.215808|12.404057|17.626409|16.844719|5.865884|0.146614|9.109301|4.397318|4.065528|3.115233|2.941441|6.095402|5.929810|2.709087|0.073947|2.486149|2.376136|4.408062|3.689159|4.629408|2.809607|4.679279|2.464727|0.071585|0.075888|0.064729|0.066806|0.072618|0.100705|0.150878|0.500000| |2.688073|2.931805|2.586414|2.617777|3.049190|3.694597|3.587184|7.144164|4.823614|0.118710|4.248244|0.096001|4.599249|0.112168|6.949685|0.211051|8.880839|0.174511|12.972500|17.517769|16.434119|7.113628|0.211428|10.510304|4.727459|3.972785|3.127862|3.115066|6.785023|6.940211|3.033430|0.080360|2.704132|2.719692|5.219946|4.126879|5.480437|3.193554|5.072657|2.863603|0.073380|0.079688|0.065293|0.063628|0.064757|0.081887|0.119046|0.300460|0.500000| 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|2.057406|2.020094|1.787436|1.719126|1.843543|2.105924|2.232164|4.598124|2.966214|0.082247|3.773145|0.111246|4.505351|0.130892|3.536136|0.092369|2.871145|0.079982|4.774885|2.445303|4.428151|2.874762|0.077127|6.319696|2.729384|2.391404|2.330382|2.596925|5.173128|10.170406|8.883336|0.213882|17.627874|6.850963|8.520309|13.328240|4.800618|3.239360|5.486668|2.929896|0.063037|0.056951|0.052090|0.046387|0.043751|0.048791|0.061515|0.060934|0.065442|0.061278|0.058780|0.071849|0.301016|0.500000| |2.155143|2.180026|1.926080|1.882233|2.066403|2.397100|2.485360|5.136187|3.495796|0.099700|4.410307|0.126459|6.013704|0.195872|4.582936|0.111524|3.599792|0.103304|5.675784|2.974798|5.504774|3.647436|0.093467|8.628928|3.448753|2.971194|2.831225|3.140220|6.408733|12.709619|8.795450|0.212599|17.501639|5.418130|7.598377|8.822543|5.141428|3.260419|5.513385|2.828277|0.065396|0.059442|0.053931|0.049237|0.047611|0.055084|0.071926|0.073085|0.077165|0.075577|0.070087|0.084273|0.300971|0.298913|0.500000| |3.445346|3.236493|2.628504|2.411283|2.593039|3.178837|3.714956|8.964115|5.801517|0.128180|9.217907|0.195373|7.753064|0.152768|6.194395|0.200181|4.787338|0.112973|9.295592|3.804341|5.974048|3.732834|0.109244|8.038206|2.995019|2.509276|2.252560|2.432773|5.191125|15.332110|6.727248|0.176743|4.451679|6.735254|15.879478|8.449854|25.708499|9.643199|11.181345|7.613006|0.105787|0.103381|0.081193|0.066597|0.058963|0.065425|0.091234|0.090243|0.110819|0.066249|0.055650|0.063819|0.115699|0.106747|0.112083|0.500000| 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