Version2.4 2021-05-03T19:29:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Jun-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1O)O)c2c(c(c-3c(cc(=O)cc3o2)O)O)O C03881558 RHF 6-31G(d) (6D,7F) c1cc(c(cc1O)O)c2c(c(c-3c(cc(=O)cc3o2)O)O)O C01[X(C15H20O7)] 120 C1 370 Oc1ccc(c(c1)O)c1oc2-c(c(c1O)O)c(cc(=O)c2)O Oc1ccc(c(c1)O)c1oc2-c(c(c1O)O)c(cc(=O)c2)O OC1CCC(C(O)C1)C2=C(O)C(=C3C(O)CC(=O)CC3O2)O InChIKey=YDJHSKRWKDRHRM-UHFFFAOYSA-N InChI=1S/C15H20O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h6,8-11,16,18-21H,1-5H2 InChI=1/C15H20O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h6,8-11,16,18-21H,1-5H2 c1cc(c(cc1O)O)c2c(c(c-3c(cc(=O)cc3o2)O)O)O C01[X(C15H20O7)] 120 C01 370 Oc1ccc(c(c1)O)c1oc2-c(c(c1O)O)c(cc(=O)c2)O O[C@H]1CC[C@@H]([C@@H](C1)O)C1=C(O)C(=C2[C@H](O1)CC(=O)C[C@H]2O)O O[C@H]1CC[C@@H]([C@H](O)C1)C2=C(O)C(=C3[C@H](O)CC(=O)C[C@H]3O2)O InChIKey=YDJHSKRWKDRHRM-RTCAKPBESA-N 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20.3666 22.5299 7.2996 54.4918 4.2937 46.3490 30.5866 4.2836 34.4254 73.0042 8.5104 11.2045 110.3825 64.4255 12.0894 10.8228 254.6318 84.0160 22.5509 1.4474 53.9623 9.9404 3.8694 17.5489 0.8294 9.3739 2.2559 125.7090 111.4345 302.1780 64.2273 54.6641 51.1290 16.1930 26.5396 14.3400 47.6435 7.7532 33.3851 71.4696 9.3060 65.1166 26.5495 12.9173 15.8704 99.8396 189.3050 42.8570 66.3758 52.0882 0.3478 0.4009 0.3113 0.3385 0.3570 0.2038 0.4027 0.4633 0.5609 0.6619 2.6870 0.2119 0.7440 0.2904 2.5718 1.1413 0.7562 4.9757 1.0718 1.2978 2.4957 1.4091 0.5363 0.4830 1.2520 2.5116 3.9939 0.6632 1.4474 2.0040 2.2457 3.2348 1.4728 2.9411 4.3933 2.6534 1.1084 6.8956 1.8201 3.9782 4.9539 14.8896 0.9902 13.2794 1.1011 3.4109 1.2024 1.6275 1.8210 1.4772 0.6566 8.5171 6.2188 9.9735 4.9790 7.3079 3.7719 3.7851 0.9533 4.5900 6.1487 2.3767 3.8640 5.1487 2.3906 1.4915 3.8275 6.9682 4.9456 4.2061 1.3472 2.9352 8.8067 12.6483 17.4462 11.6995 1.4373 5.3973 7.6284 8.0451 2.5354 2.9224 5.6782 6.1774 4.5227 10.5487 29.5105 2.7408 3.5860 2.4695 13.7662 5.1410 11.1913 10.4216 17.5631 2.9588 6.5840 262.9931 73.7938 15.6676 58.9567 118.9134 83.6919 72.2549 70.1981 65.6962 63.5185 57.8999 52.9164 49.1255 133.8585 80.3780 19.0161 63.8937 135.3940 117.1099 59.2860 112.0541 26.4777 96.8622 0.7299 0.7498 0.7264 0.7483 0.7461 0.7309 0.6518 0.4679 0.5933 0.5081 0.2522 0.2084 0.7497 0.3807 0.6300 0.7271 0.5700 0.7250 0.3879 0.4950 0.4906 0.4604 0.5277 0.7175 0.5828 0.3645 0.2965 0.2075 0.5468 0.7476 0.6098 0.2444 0.6904 0.3512 0.5057 0.5152 0.6027 0.1296 0.7351 0.3609 0.4768 0.1426 0.5456 0.1208 0.3057 0.1215 0.6128 0.7500 0.2589 0.3218 0.2872 0.5519 0.5059 0.7441 0.6758 0.7373 0.5781 0.6732 0.6904 0.7408 0.4839 0.7012 0.5779 0.4408 0.6729 0.7263 0.7449 0.4862 0.6939 0.7151 0.5598 0.6262 0.2997 0.7499 0.6705 0.3001 0.7093 0.6531 0.6363 0.3428 0.7496 0.7384 0.6487 0.4206 0.5232 0.3996 0.3980 0.6970 0.7437 0.4599 0.6888 0.7046 0.7411 0.6615 0.7448 0.5868 0.7278 0.2393 0.4725 0.5383 0.3053 0.2187 0.2786 0.5559 0.3300 0.1506 0.1607 0.1110 0.4287 0.4446 0.0220 0.7491 0.6365 0.4648 0.3710 0.2617 0.3245 0.3267 0.2596 0.2809 0.8439 0.8570 0.8415 0.8560 0.8546 0.8445 0.7892 0.6375 0.7447 0.6739 0.4028 0.3449 0.8569 0.5514 0.7730 0.8420 0.7261 0.8406 0.5590 0.6622 0.6582 0.6305 0.6909 0.8355 0.7364 0.5343 0.4574 0.3437 0.7070 0.8555 0.7576 0.3928 0.8168 0.5198 0.6717 0.6800 0.7521 0.2295 0.8473 0.5304 0.6457 0.2497 0.7060 0.2155 0.4682 0.2166 0.7599 0.8571 0.4113 0.4870 0.4463 0.7112 0.6719 0.8533 0.8065 0.8488 0.7327 0.8047 0.8168 0.8511 0.6522 0.8244 0.7325 0.6119 0.8045 0.8414 0.8538 0.6543 0.8193 0.8339 0.7178 0.7701 0.4611 0.8571 0.8027 0.4617 0.8299 0.7902 0.7778 0.5106 0.8569 0.8495 0.7869 0.5922 0.6870 0.5710 0.5694 0.8215 0.8530 0.6301 0.8157 0.8267 0.8513 0.7962 0.8538 0.7396 0.8425 0.3862 0.6417 0.6999 0.4677 0.3588 0.4358 0.7146 0.4963 0.2618 0.2768 0.1998 0.6001 0.6155 0.0431 0.8566 0.7779 0.6346 0.5412 0.4149 0.4899 0.4925 0.4122 0.4386 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 6 6 6 6 8 8 6 6 6 6 6 6 6 8 6 6 8 8 8 8 1 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 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 15.99491 15.99491 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 3277.4653 11991.2672 14181.9405 0.99998 -0.00525 0.00169 0.00526 0.99996 -0.00773 -0.00165 0.00773 0.99997 1 0.02643 0.00722 0.00611 0.55065 0.15050 0.12726 33.87 56.61 63.22 78.36 154.82 175.17 200.34 213.46 229.42 283.45 318.01 344.44 365.27 408.28 417.65 431.25 450.65 463.04 495.74 504.18 546.77 556.45 570.70 576.47 633.70 651.28 664.36 709.71 746.68 774.68 786.89 818.04 832.37 848.32 884.36 923.03 979.60 1013.77 1075.34 1101.67 1179.69 1210.68 1225.86 1257.66 1323.44 1362.58 1404.57 1430.92 1465.45 1475.99 1521.26 1571.47 1595.33 1615.61 1650.05 1674.01 1689.36 1696.62 1708.29 1748.50 1763.12 1772.47 1794.55 1847.70 1849.56 1889.81 1921.89 1932.38 1935.03 1964.29 1980.48 1989.39 2002.04 2023.81 2030.81 2058.34 2072.64 2098.50 2101.36 2107.92 2128.26 2141.06 2160.43 2184.77 2190.29 2215.36 2225.58 2233.83 2244.41 2272.52 2283.62 2295.00 2313.02 2316.03 2348.01 2363.82 2377.77 2691.17 2792.00 2908.21 4516.42 4534.20 4587.46 4599.94 4607.87 4611.40 4628.70 4629.91 4635.78 4641.86 4653.60 4673.19 4736.33 4743.05 4750.50 5838.63 5856.85 5905.11 5907.71 5908.87 0.373648 0.393227 0.394171 0.325189 -1103.265423 -1103.245844 -1103.244899 -1103.313882 2.313701D-04 MUNgauss RevisionA2.1 retrievium 03-May-2021 DUDE c1cc(c(cc1O)O)c2c(c(c-3c(cc(=O)cc3o2)O)O)O C03881558 RHF 6-31G(d) (6D,10F) C1 312.120903 |X|Y|Z| 79.353210 39.653042 20.514105 40.114175 16 6 8 15 1 |36.858105| |12.442553|36.858105| |7.552584|12.406248|36.858105| |6.451268|7.515876|12.389503|36.858105| |7.593566|6.466207|7.551302|12.458744|36.858105| |12.476652|7.532304|6.437525|7.518837|12.511532|36.858105| |7.840271|5.044491|4.510156|5.106088|8.094395|13.538541|73.516695| |5.374047|6.472180|8.013538|13.535878|7.852977|6.363458|7.938566|73.516695| |4.909546|7.509579|12.619330|7.556079|4.923700|4.350180|5.943474|11.793848|36.858105| |3.825507|5.086319|7.573076|5.743561|4.078065|3.505004|5.075443|8.862620|14.348052|36.858105| |3.034719|3.874565|4.954895|4.196887|3.180306|2.830050|4.220385|7.170484|7.884887|12.977631|36.858105| |2.910233|3.762878|4.414238|3.742180|2.901451|2.688641|4.008472|6.807403|6.782730|7.872480|14.403371|36.858105| |2.380956|2.931605|3.276792|2.931874|2.381781|2.237109|3.422332|5.439225|4.417566|4.932779|7.549104|12.539676|36.858105| |2.272525|2.780166|2.935214|2.601788|2.173731|2.106322|3.245283|4.877665|3.767287|3.898090|5.087168|7.599367|12.473498|36.858105| |2.465933|3.058654|3.105619|2.755487|2.301701|2.279102|3.473609|5.345297|3.915986|3.739317|4.466844|6.465495|7.468428|12.580643|36.858105| |2.251588|2.716326|2.685848|2.428980|2.082745|2.093739|3.234627|4.735560|3.219225|3.048548|3.491975|4.604157|5.266188|8.031609|15.982778|73.516695| |3.029736|3.961171|4.006281|3.473852|2.799057|2.778332|4.105088|6.944994|5.273549|4.616889|5.200515|7.575172|6.557632|7.376437|12.552147|14.313975|36.858105| |3.433031|4.738807|5.158265|4.106746|3.172703|3.062444|4.454955|7.692543|8.041509|7.004912|7.923620|12.576886|7.279621|6.684737|7.515997|9.365590|12.515503|36.858105| |4.435288|6.798986|7.872804|5.809960|4.130110|3.940459|5.439630|11.074844|14.166661|8.257191|7.015851|7.829243|5.051849|4.517302|5.110809|7.208955|8.102841|13.421339|73.516695| |2.135684|2.558675|2.868761|2.582888|2.149604|2.008524|3.127671|4.646120|3.706836|4.348615|6.465455|7.810171|13.608427|8.152270|5.125149|7.234664|4.497612|5.102437|6.963241|73.516695| |2.584245|3.121110|3.905367|3.541204|2.804464|2.467476|3.783860|5.996747|5.311470|7.936038|14.078841|8.092922|6.480702|4.361992|3.672231|5.325998|3.951196|5.158961|8.394425|12.065432|73.516695| |3.609279|4.385584|6.472467|5.414362|4.109346|3.385496|5.064851|7.717758|8.004297|13.816392|7.857459|5.246069|3.851572|3.129363|2.961990|4.456971|3.460830|4.662548|9.422123|6.526698|12.523105|73.516695| |17.509773|8.792897|6.797600|5.678495|6.867666|8.924857|12.937415|7.946797|4.547167|3.742319|2.942424|2.762155|2.269929|2.154374|2.286640|3.708403|2.741648|3.160855|6.989516|3.690161|4.532372|6.585674|0.500000| |8.824440|17.602857|8.852777|6.780484|5.677910|6.774260|8.204068|12.709765|6.852114|4.645624|3.764451|3.830676|3.024790|2.917051|3.336900|5.303125|4.494416|5.046360|13.266097|4.580686|5.362348|6.870785|0.173003|0.500000| |5.524601|4.848065|5.495205|8.831472|17.527062|8.882919|13.032884|12.671282|4.080208|3.527605|2.872430|2.638673|2.218741|2.023876|2.139815|3.474144|2.563686|2.827358|6.338605|3.575707|4.614805|6.366694|0.140768|0.127065|0.500000| |7.233835|4.693761|3.976792|4.280293|5.965559|9.814829|35.750425|7.008479|3.056628|2.611969|2.211137|2.132527|1.838742|1.767038|1.905372|3.183869|2.239336|2.392732|5.115858|2.986094|3.521494|4.570620|0.181641|0.123001|0.153375|0.500000| |4.515426|4.980425|5.925929|9.809491|7.214447|5.660674|7.597187|35.750895|5.153083|4.241241|3.582482|3.390409|2.809599|2.516098|2.730506|4.361857|3.426147|3.676913|8.683232|4.325656|5.550816|6.872879|0.107790|0.149558|0.212715|0.104470|0.500000| |2.278820|2.784553|2.905615|2.515229|2.125857|2.075095|3.213024|4.603332|3.693698|3.852610|4.885216|6.849303|8.941495|17.497029|9.006811|11.820847|6.243200|6.334005|7.652607|13.450967|7.456014|5.569672|0.060651|0.079752|0.054527|0.048723|0.065590|0.500000| |3.203150|4.188922|3.936260|3.391040|2.807716|2.888548|4.260995|6.822841|4.813063|4.033810|4.220154|5.507415|4.825149|5.561480|8.932512|13.268305|17.603719|8.797608|12.859413|6.467451|5.885771|5.565405|0.079199|0.137367|0.071129|0.065411|0.092988|0.142194|0.500000| |2.151074|2.561155|2.946139|2.681710|2.220075|2.040089|3.180965|4.756715|3.807771|4.690490|7.244046|7.430446|9.851008|5.989728|4.284493|6.183961|4.028591|4.730413|6.835652|35.714417|16.164186|7.248018|0.058457|0.070814|0.057835|0.047140|0.069582|0.156839|0.091968|0.500000| |2.643204|3.136732|4.038811|3.735471|2.966934|2.549448|3.928423|6.101470|5.239310|8.070891|10.071048|6.113769|4.923554|3.604302|3.161770|4.699509|3.458123|4.442255|7.765368|9.068497|35.640428|15.618768|0.073361|0.082636|0.076344|0.056618|0.088974|0.097504|0.082937|0.178122|0.500000| |3.481157|4.152408|5.680689|4.570980|3.708618|3.168771|4.837303|6.598011|6.630552|9.903818|6.692839|4.770196|3.612516|3.015730|2.824332|4.283453|3.226394|4.319427|8.342621|6.314235|11.021884|35.664562|0.102029|0.100011|0.089520|0.068834|0.092266|0.086092|0.082179|0.108540|0.205438|0.500000| |17.505672|8.828805|5.496098|4.834275|5.519004|8.842742|12.449667|7.866770|4.067233|3.256729|2.695021|2.650491|2.218012|2.164703|2.377205|3.925145|2.883367|3.156450|6.952764|3.542060|4.113250|5.414581|0.302908|0.213940|0.123842|0.209538|0.106599|0.060538|0.086784|0.055214|0.065004|0.082659|0.500000| |8.829596|17.541975|8.824200|5.485062|4.851541|5.494856|7.404191|8.637679|6.912623|4.970371|3.880020|3.835805|2.991199|2.896900|3.170372|4.998936|4.036356|4.944696|11.561349|4.680372|5.523777|7.562436|0.213328|0.303733|0.106822|0.111240|0.109432|0.082640|0.120152|0.072461|0.085724|0.116939|0.212370|0.500000| |6.957121|8.889091|17.552899|9.031352|7.009761|5.796716|7.840168|10.314021|9.091746|7.231360|4.659895|3.985843|3.025573|2.704107|2.777233|4.304646|3.417869|4.387758|10.421248|4.882296|6.835442|13.112039|0.205468|0.174334|0.142521|0.106936|0.131978|0.075664|0.092768|0.079246|0.113984|0.190867|0.141563|0.213583|0.500000| |4.870566|5.506451|8.893179|17.534607|8.869119|5.502928|7.534736|16.539853|6.986241|6.179663|4.480807|3.791876|2.984992|2.575023|2.651394|4.134021|3.254674|3.888178|9.195520|4.755108|6.983824|11.344927|0.128334|0.139290|0.211385|0.099756|0.232404|0.068893|0.085802|0.078722|0.119399|0.141401|0.106982|0.123773|0.221492|0.500000| |6.853413|5.674894|6.796685|8.844733|17.526885|8.919662|13.280503|10.105254|4.560271|3.988774|3.080890|2.755271|2.271354|2.067248|2.149918|3.458613|2.562014|2.948137|6.592076|3.714788|4.924362|7.605419|0.203363|0.131478|0.303436|0.153382|0.147491|0.056771|0.070917|0.060336|0.082755|0.109875|0.140432|0.127158|0.207251|0.217462|0.500000| |8.890506|6.836912|5.686570|6.817922|8.917073|17.521148|16.527180|12.525463|4.165565|3.321838|2.763367|2.688376|2.259531|2.145894|2.366148|3.894260|2.914719|3.106149|7.126583|3.560033|4.264571|5.526681|0.174733|0.200972|0.216423|0.231447|0.176684|0.058106|0.085309|0.056118|0.067948|0.080087|0.215158|0.140119|0.133892|0.139610|0.174846|0.500000| |2.280815|2.767656|3.104645|2.895168|2.350938|2.192295|3.361347|5.515596|4.068575|4.441895|6.385359|8.909590|17.467896|8.895885|6.687596|8.949584|6.053500|6.027596|8.267474|16.610453|10.447551|6.336703|0.059981|0.080397|0.061762|0.050096|0.080602|0.174942|0.125369|0.225219|0.128554|0.090876|0.059028|0.076601|0.078844|0.082550|0.061708|0.062156|0.500000| 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