Version2.4 2021-05-26T09:24:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 16-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)[O-])O)O)O C04349040 RHF 6-31G(d) (6D,7F) c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)[O-])O)O)O C01[X(C21H17O11)] 141 C1 514 [O-]C(=O)[C@@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O [O-]C(=O)[C@@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O O[C@@H]1[C@@H](O)[C@@H](O[C@H]([C@H]1O)C([O-])=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4 InChIKey=IKIIZLYTISPENI-WXRGLTTHSA-M InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-1/t16-,17-,18+,19+,21+/m0/s1 InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-1/t16-,17-,18+,19+,21+/m0/s1/fC21H17O11/q-1 c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)[O-])O)O)O C01[X(C21H17O11)] 141 C01 514 [O-]C(=O)[C@@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O)[C]([O])[O])O[C]1[CH][C]2[C]([C]([C]1O)O)[C]([CH]=C(O2)[C]1[CH][CH][CH][CH][CH]1)[O] [O][C]([O])[C@@H]1O[C@@H](O[C]2[CH][C]3OC(=C[C]([O])[C]3[C](O)[C]2O)[C]4[CH][CH][CH][CH][CH]4)[C@H](O)[C@@H](O)[C@@H]1O InChIKey=KJUVGGVMFJHHDF-WXRGLTTHSA-N InChI=1S/C21H17O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H/t16-,17-,18+,19+,21+/m0/s1 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391.9272 411.7222 413.2177 439.6329 453.3048 459.7591 472.9371 493.6685 510.6538 527.8522 552.5971 572.9752 608.3858 632.9605 671.9280 676.6983 687.8523 692.7933 700.7986 719.3672 727.5142 730.0412 742.0572 756.5054 770.1633 771.3429 785.8067 792.3739 817.3661 827.5905 870.3222 874.8920 933.6122 948.5578 955.6425 963.9223 965.8535 1002.7608 1007.7734 1042.0608 1056.7312 1064.6044 1088.2123 1090.2458 1110.8603 1113.6817 1127.5816 1145.2672 1150.7820 1161.7397 1170.1156 1190.8383 1195.2661 1210.0787 1212.9025 1226.5586 1233.6860 1255.0647 1295.1463 1298.4783 1311.8978 1323.4997 1338.9715 1342.6392 1364.2172 1377.7418 1386.1752 1406.0175 1432.5002 1449.3772 1473.8717 1475.3980 1479.2640 1487.1895 1491.8445 1510.5349 1520.5432 1536.4538 1541.8336 1549.4513 1567.0678 1575.4257 1577.4609 1615.1048 1616.3342 1635.9842 1641.9403 1671.0306 1685.9654 1763.6680 1776.4776 1803.3024 1813.5854 1845.6733 1880.0514 1904.2546 3119.1215 3216.6041 3224.0128 3237.9834 3239.6546 3353.1716 3370.0441 3385.1260 3392.9627 3401.4716 3409.7564 3433.5533 3881.7274 3903.0310 4083.9986 4112.2671 4114.4986 7.6058 7.0413 7.6894 4.0865 7.8858 11.6215 6.3617 8.0825 7.1988 5.7742 5.5030 8.7617 2.2298 8.5654 2.7747 4.0344 5.3809 5.8514 5.9283 6.5700 2.5188 2.7365 4.9712 4.6432 4.8327 7.2896 6.5397 7.0756 7.4085 1.3193 4.8046 5.6604 2.9423 5.0396 6.5971 7.0910 6.6127 5.4538 6.9941 10.0430 6.7802 6.3728 7.5134 6.4244 6.9992 5.2482 3.2745 4.1632 4.4667 1.7848 3.9679 6.9963 6.3394 1.7837 3.2718 1.5157 4.6336 3.3641 1.8506 6.9718 1.8124 4.1989 6.0143 1.4024 3.8279 4.5969 3.9976 1.4382 2.5658 1.4034 4.9077 4.8409 1.3508 4.3249 2.9045 2.6097 1.3519 2.2102 2.4701 3.9673 1.8378 3.7523 5.4298 3.0098 2.9346 4.1135 3.2647 2.3595 1.2148 1.8942 1.6208 1.4475 1.8719 1.9791 2.0594 1.2008 3.9281 1.4832 1.6120 1.3650 1.6809 1.5118 1.6612 1.4560 1.9786 1.4799 1.7593 2.0511 2.0868 1.7977 2.3586 2.2391 1.8821 1.6498 6.3015 2.2086 3.0998 6.3057 5.9253 6.4599 5.5603 7.4639 7.8905 10.1089 1.0833 1.0855 1.0864 1.0871 1.0847 1.0871 1.0921 1.0945 1.0957 1.0979 1.0961 1.0927 1.0656 1.0669 1.0655 1.0668 1.0665 0.0013 0.0027 0.0074 0.0046 0.0129 0.0295 0.0210 0.0370 0.0562 0.0519 0.0566 0.0990 0.0351 0.1514 0.0610 0.0994 0.1522 0.1786 0.2458 0.2784 0.1183 0.1358 0.2683 0.2648 0.3079 0.5345 0.5149 0.6318 0.6705 0.1318 0.4834 0.6446 0.3562 0.6276 0.8694 1.0182 1.0160 0.8953 1.2583 1.9426 1.4786 1.5043 1.9986 1.7333 1.9511 1.4841 0.9475 1.2693 1.3929 0.5604 1.2873 2.3591 2.2155 0.6253 1.1903 0.5607 1.8239 1.3575 0.8259 3.1441 0.9308 2.2260 3.2361 0.7677 2.1039 2.7234 2.3921 0.9202 1.6881 0.9371 3.4241 3.3902 0.9821 3.1604 2.1758 2.0167 1.0548 1.7575 1.9926 3.3148 1.5470 3.2372 4.7063 2.6679 2.6316 3.8176 3.2265 2.3439 1.2319 1.9549 1.7121 1.5374 2.0526 2.2134 2.3315 1.3986 4.7493 1.8358 2.0632 1.7507 2.1671 1.9700 2.1784 1.9574 2.6952 2.0584 2.4642 2.9014 3.0193 2.6288 3.4580 3.4412 2.8970 2.6015 10.0094 3.6335 5.1913 11.5562 11.0174 12.3769 10.7751 14.9805 16.4321 21.5975 6.2098 6.6170 6.6530 6.7155 6.7073 7.2019 7.3075 7.3893 7.4317 7.4841 7.5081 7.5901 9.4605 9.5757 10.4705 10.6289 10.6378 5.8503 3.6330 6.5341 1.1135 0.3495 1.0551 2.4240 3.0341 2.4941 0.4035 1.0214 1.4877 38.5489 3.3883 35.9575 23.4991 3.6480 15.8060 15.8970 6.9226 95.4192 46.7315 20.5131 12.8134 30.3520 15.1963 13.5643 11.5969 0.3352 79.6042 29.1641 4.0970 0.2559 27.9465 11.8774 6.2191 2.1371 8.0130 7.2352 3.4229 61.2705 2.6425 13.8546 1.3942 4.2367 10.5783 28.6430 28.1756 27.2856 58.6252 6.1545 12.4777 20.2294 42.0147 51.4941 96.0091 8.9979 10.7771 51.8950 68.1184 64.6528 32.5845 84.2011 2.6058 20.8271 17.2979 23.5323 36.4222 32.4216 4.0860 62.6928 80.4904 0.2178 23.4777 11.4584 34.4672 1.5711 106.1481 59.2753 95.9976 23.4341 22.6150 580.7408 11.9329 86.7982 277.5522 15.8722 118.5375 6.3488 101.3272 36.9201 84.6800 101.9114 36.8829 24.0554 49.1788 254.0619 80.4816 105.8560 55.7304 43.1954 49.3486 181.1597 19.4070 371.0739 93.1749 23.6735 186.3273 136.8433 8.7127 136.8295 73.4037 7.7696 160.9084 386.1010 49.0285 272.4340 60.0074 21.1039 58.5061 80.9535 165.0107 1099.3379 694.7757 111.4890 59.4138 75.2332 91.5677 24.4816 2.6992 33.9421 32.1294 13.1709 133.9541 8.7935 5.6412 277.2783 290.0871 139.7463 21.9674 40.1033 2.0634 2.4058 0.6482 5.0854 0.2321 4.0860 0.6409 0.6716 0.1800 2.0839 1.1488 0.3841 2.1101 0.6752 1.1960 0.3483 3.2507 0.3676 1.8658 0.5473 2.7307 1.4096 1.9748 1.8905 0.6695 0.8177 0.2879 0.1808 1.7115 0.9801 1.6416 1.6840 0.3996 2.2929 0.5565 0.8897 0.9525 1.0633 2.5408 7.4216 1.2432 1.8452 11.4854 7.4057 11.0219 0.7330 3.9636 0.2751 4.7154 0.1882 3.0262 0.4276 2.3862 4.3171 6.5287 1.2108 1.3103 0.8344 0.4857 9.5119 6.6195 4.0776 1.3658 3.5964 14.4240 4.5741 0.6418 2.9802 4.6496 2.2835 23.7731 29.2643 0.0786 2.5463 8.7154 11.7274 1.4911 5.1894 6.0550 5.7127 1.5790 16.5500 13.6531 7.2278 11.8681 5.9284 7.8956 6.5485 3.7681 2.7700 14.9231 3.7588 37.2717 125.6710 30.9900 7.5894 35.8450 0.8924 9.4352 4.2266 16.9522 21.0845 19.1971 6.6097 29.5187 5.8983 2.5330 9.8300 8.7006 1.4082 9.9315 16.1070 2.4661 3.5761 10.2297 1.5296 66.3532 114.3029 9.2377 13.7801 643.2175 12.8634 242.5312 2.2868 92.3704 49.8967 68.9947 125.5342 95.6883 64.9505 158.6504 108.1496 109.6619 61.7347 106.1143 97.8747 31.5682 50.8521 64.1258 91.2950 61.8879 0.7448 0.7498 0.7468 0.7387 0.7468 0.7500 0.7468 0.6992 0.7296 0.7453 0.6424 0.4459 0.7425 0.1524 0.7092 0.7477 0.7399 0.7127 0.2519 0.7143 0.4841 0.5017 0.2468 0.7483 0.4060 0.4364 0.7130 0.6802 0.5898 0.4667 0.5135 0.6271 0.5285 0.4555 0.6615 0.6385 0.2545 0.3860 0.1704 0.3648 0.1278 0.4415 0.1873 0.6956 0.1692 0.7355 0.4383 0.7040 0.1797 0.7306 0.7261 0.7471 0.5274 0.7156 0.4396 0.4505 0.6844 0.7004 0.7447 0.1345 0.7476 0.1005 0.7491 0.5721 0.1057 0.2116 0.4145 0.4885 0.3737 0.5962 0.2825 0.1031 0.4392 0.6542 0.2180 0.1453 0.7498 0.7414 0.7500 0.7306 0.7461 0.5980 0.7317 0.5154 0.5342 0.4353 0.7384 0.6875 0.1268 0.4780 0.1510 0.5455 0.1815 0.1685 0.6017 0.6931 0.4716 0.2988 0.6260 0.6719 0.5867 0.5079 0.3749 0.2357 0.4864 0.4132 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0.00185 1.00000 1 0.00927 0.00426 0.00304 0.19312 0.08869 0.06342 24.66 36.93 58.28 62.89 75.93 94.48 107.69 126.89 165.65 177.72 190.07 199.24 235.31 249.18 277.91 294.15 315.22 327.50 381.64 385.84 406.19 417.64 435.44 447.63 473.11 507.56 525.97 560.10 563.90 592.38 594.53 632.53 652.20 661.49 680.45 710.28 734.72 759.46 795.06 824.38 875.33 910.69 966.75 973.62 989.67 996.78 1008.29 1035.01 1046.73 1050.37 1067.65 1088.44 1108.09 1109.79 1130.60 1140.05 1176.01 1190.72 1252.20 1258.77 1343.26 1364.76 1374.96 1386.87 1389.65 1442.75 1449.96 1499.29 1520.40 1531.73 1565.69 1568.62 1598.28 1602.34 1622.34 1647.78 1655.72 1671.48 1683.54 1713.35 1719.72 1741.03 1745.10 1764.74 1775.00 1805.76 1863.43 1868.22 1887.53 1904.22 1926.48 1931.76 1962.80 1982.26 1994.40 2022.95 2061.05 2085.33 2120.57 2122.77 2128.33 2139.73 2146.43 2173.32 2187.72 2210.61 2218.35 2229.31 2254.66 2266.69 2269.61 2323.78 2325.54 2353.82 2362.39 2404.24 2425.73 2537.52 2555.96 2594.55 2609.34 2655.51 2704.97 2739.80 4487.72 4627.98 4638.64 4658.74 4661.14 4824.47 4848.74 4870.44 4881.72 4893.96 4905.88 4940.12 5584.94 5615.59 5875.96 5916.64 5919.85 0.394309 0.419811 0.420756 0.337038 -1628.248125 -1628.222623 -1628.221679 -1628.305397 2.807915D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)[O-])O)O)O C04349040 RHF 6-31G(d) (6D,10F) C1 445.077087 |X|Y|Z| 68.881805 103.132939 21.949154 53.823661 23 6 8 20 3 |36.858105| |13.765851|36.858105| |7.926878|13.747932|36.858105| |6.845686|7.914429|13.669537|36.858105| |7.942680|6.883675|7.923027|13.671815|36.858105| |13.732349|7.944822|6.864888|7.908317|13.788719|36.858105| |4.466251|5.066604|7.664940|12.848474|7.600565|5.048358|36.858105| |3.673048|3.874793|5.096411|7.543685|6.297626|4.330184|14.200574|36.858105| |2.892760|3.079952|3.884508|4.951438|4.260272|3.257861|7.820283|13.103764|36.858105| |2.536536|2.630029|3.166933|3.917811|3.620943|2.873263|5.373181|8.137692|15.630033|73.516695| |2.716300|3.005130|3.836742|4.490583|3.659821|2.918888|6.871624|7.746694|13.026086|14.357626|36.858105| |3.046804|3.537380|4.757212|5.265820|3.950281|3.166900|8.118537|6.917251|7.746451|9.446328|13.704306|36.858105| |3.887153|4.700370|7.128703|8.198857|5.276849|4.034598|14.346464|8.165309|6.808616|8.432210|7.979344|14.056249|73.516695| |2.715892|3.197103|4.101709|4.128627|3.216516|2.722779|5.356139|4.619227|5.079639|7.076386|7.819081|13.839085|14.639200|36.858105| |2.275133|2.597108|3.169344|3.234218|2.664257|2.297908|4.057540|3.822725|4.503165|6.737117|6.878904|8.099755|9.489283|13.771335|36.858105| |2.117098|2.352008|2.832590|3.008082|2.554363|2.186297|3.842047|3.916876|5.055784|7.941875|7.904525|6.931589|8.254244|7.829782|13.628715|36.858105| |2.266714|2.482121|3.027958|3.376091|2.881744|2.400546|4.558510|5.036194|7.564185|11.723381|13.516184|7.924390|9.264478|6.757310|7.921728|13.790652|36.858105| |2.044644|2.186430|2.593192|2.914732|2.598059|2.189955|3.768996|4.388261|6.565940|12.627760|7.943259|5.233590|7.081589|4.586053|5.268861|8.148165|14.268850|73.516695| |1.840127|2.017263|2.359862|2.479931|2.168332|1.894451|3.027985|3.123490|3.901552|6.583147|5.221114|4.642198|6.204851|5.197176|7.964362|14.054513|8.055902|12.578634|73.516695| |2.036418|2.318143|2.735831|2.711080|2.285149|2.025589|3.209455|3.015680|3.412883|5.341279|4.623502|5.252109|7.165118|7.886006|14.052695|8.243667|5.305373|7.286804|12.811256|73.516695| |2.007340|2.296155|2.664449|2.577097|2.185305|1.969051|2.941589|2.702827|2.937531|4.615422|3.771391|4.416329|6.527141|6.366259|7.915432|5.415153|4.040581|5.820321|8.805079|23.873870|36.858105| |2.004596|2.272230|2.634612|2.585222|2.208281|1.982619|2.963277|2.742182|2.993917|4.719056|3.823680|4.400054|6.515919|6.018264|7.233439|5.340608|4.093294|5.937567|8.665344|16.679940|17.546821|0.500000| |1.743937|1.966257|2.219442|2.143911|1.862996|1.706442|2.389320|2.237983|2.421864|3.919460|2.972115|3.300615|5.067105|4.286007|5.198814|4.186981|3.243179|4.954887|7.583407|14.268987|12.414422|0.245122|36.858105| |1.648833|1.838977|2.074830|2.037102|1.785740|1.629455|2.292490|2.191719|2.417053|3.971467|2.964281|3.169096|4.787534|3.992479|5.115559|4.433806|3.360561|5.240439|8.681272|13.946805|8.889941|0.202963|17.544040|0.500000| |1.707012|1.933396|2.156173|2.047861|1.782962|1.651555|2.239795|2.083983|2.216162|3.592969|2.662782|2.974956|4.703408|3.777398|4.306505|3.524975|2.840149|4.392242|6.310310|10.784657|7.449729|0.152776|12.437206|0.248504|36.858105| |1.572689|1.765104|1.940265|1.844858|1.627276|1.520479|1.993812|1.867466|1.975432|3.239080|2.324719|2.555152|4.108846|3.128169|3.499653|2.991353|2.474161|3.912481|5.455230|8.202122|5.552331|0.126370|8.975871|0.205072|17.558607|0.500000| |1.872939|2.159604|2.400178|2.216050|1.908128|1.781355|2.377612|2.156536|2.233942|3.567829|2.661709|3.087375|5.051156|3.945044|4.111290|3.256761|2.718906|4.150721|5.514883|9.388789|6.571915|0.138200|7.401318|0.153483|12.411621|0.247244|36.858105| |1.825541|2.100301|2.311470|2.126047|1.841068|1.729796|2.260091|2.058334|2.120596|3.406654|2.489364|2.852827|4.727694|3.530401|3.639422|2.977335|2.533949|3.916856|5.076389|7.940694|4.984000|0.109781|5.507532|0.126827|8.934848|0.205272|17.419075|0.500000| |2.184869|2.578885|2.954957|2.692280|2.250841|2.071940|2.927869|2.584216|2.658909|4.134604|3.256502|4.002078|6.509108|5.501122|5.338740|3.884713|3.229056|4.742716|6.166312|11.699017|8.064340|0.162435|6.574291|0.140789|7.566358|0.154515|12.518495|0.249652|36.858105| |2.208437|2.601460|3.025209|2.793952|2.320332|2.113017|3.102340|2.760571|2.879513|4.459859|3.588512|4.401789|6.937815|6.159651|6.136366|4.389076|3.592594|5.207333|6.866385|13.288373|7.338389|0.147852|5.953249|0.138809|6.853338|0.139224|8.921448|0.223008|17.558748|0.500000| |2.215274|2.595534|3.018937|2.812119|2.343807|2.129668|3.127744|2.763822|2.884251|4.451446|3.624569|4.522727|7.107570|6.610830|6.522017|4.466296|3.616293|5.203685|6.929329|14.614351|14.025676|0.270154|7.877633|0.160353|6.708558|0.142280|7.912038|0.159218|13.379495|0.258418|73.516695| |2.470529|3.005221|3.394687|2.933689|2.428911|2.275030|3.048589|2.603277|2.567740|3.960645|3.033276|3.808669|6.733704|4.845347|4.217687|3.232762|2.862670|4.253330|5.052339|8.071908|5.207250|0.122004|4.371404|0.100242|4.831279|0.112432|7.314377|0.183008|12.234103|0.246206|14.175642|36.858105| |2.276579|2.725654|2.951798|2.551192|2.171020|2.077362|2.587305|2.246206|2.204973|3.463072|2.534208|3.057833|5.475887|3.688156|3.346248|2.694688|2.417987|3.689352|4.340813|6.477135|4.196511|0.101389|3.856313|0.089351|4.455298|0.110030|6.897839|0.186371|8.030430|0.172173|10.269081|15.388689|73.516695| |2.924081|3.698958|4.343363|3.603886|2.874680|2.664087|3.711196|3.038597|2.918754|4.397789|3.446150|4.555562|8.512782|5.680458|4.462554|3.403993|3.109382|4.544572|5.129718|7.822065|4.744238|0.116439|3.778890|0.089964|3.915477|0.092315|5.164722|0.132781|8.110078|0.203859|12.183424|15.531641|15.178728|73.516695| 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