Version2.4 2021-05-08T10:36:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1cc(ccc1O)[C@H]([C@@H](c2ccc(c(c2)OCC)O)O)O C01747338 RHF 6-31G(d) (6D,7F) CCOc1cc(ccc1O)[C@H]([C@@H](c2ccc(c(c2)OCC)O)O)O C01[X(C18H22O6)] 132 C1 404 CCOc1cc(ccc1O)[C@H]([C@@H](c1ccc(c(c1)OCC)O)O)O CCOc1cc(ccc1O)[C@H]([C@@H](c1ccc(c(c1)OCC)O)O)O CCOc1cc(ccc1O)[C@@H](O)[C@H](O)c2ccc(O)c(OCC)c2 InChIKey=WBGIKQHDGCVGMC-QZTJIDSGSA-N InChI=1S/C18H22O6/c1-3-23-15-9-11(5-7-13(15)19)17(21)18(22)12-6-8-14(20)16(10-12)24-4-2/h5-10,17-22H,3-4H2,1-2H3/t17-,18-/m1/s1 InChI=1/C18H22O6/c1-3-23-15-9-11(5-7-13(15)19)17(21)18(22)12-6-8-14(20)16(10-12)24-4-2/h5-10,17-22H,3-4H2,1-2H3/t17-,18-/m1/s1 CCOc1cc(ccc1O)[C@H]([C@@H](c2ccc(c(c2)OCC)O)O)O C01[X(C18H22O6)] 132 C01 404 CCOc1cc(ccc1O)[C@H]([C@@H](c1ccc(c(c1)OCC)O)O)O CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]([C@@H]([C]1[CH][CH][C]([C]([CH]1)OCC)O)O)O CCO[C]1[CH][C]([CH][CH][C]1O)[C@@H](O)[C@H](O)[C]2[CH][CH][C](O)[C]([CH]2)OCC InChIKey=WBGIKQHDGCVGMC-QZTJIDSGSA-N InChI=1S/C18H22O6/c1-3-23-15-9-11(5-7-13(15)19)17(21)18(22)12-6-8-14(20)16(10-12)24-4-2/h5-10,17-22H,3-4H2,1-2H3/t17-,18-/m1/s1 InChI=1/C18H22O6/c1-3-23-15-9-11(5-7-13(15)19)17(21)18(22)12-6-8-14(20)16(10-12)24-4-2/h5-10,17-22H,3-4H2,1-2H3/t17-,18-/m1/s1 2011.5106782898 -1143.5702168 1-A 13483.6359 89 315 404 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.59811 -20.59806 -20.58181 -20.58175 -20.56170 -20.56163 -11.29497 -11.29491 -11.29439 -11.29435 -11.29157 -11.29150 -11.28230 -11.28171 -11.23382 -11.23374 -11.23155 -11.23147 -11.22806 -11.22803 -11.22524 -11.22519 -11.22328 -11.22321 -1.43258 -1.43252 -1.39457 -1.39451 -1.38433 -1.35500 -1.15272 -1.15070 -1.06321 -1.05701 -1.04102 -1.02250 -1.00249 -0.99405 -0.95384 -0.89007 -0.88762 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559.2815 570.3210 591.9663 629.7409 651.1248 683.6055 713.7401 716.6113 784.8531 796.1925 809.1158 821.6882 873.6942 889.1669 892.8347 901.9125 902.0377 947.6857 954.4581 954.6206 980.2825 989.5675 993.6460 1014.5482 1054.1208 1082.8962 1091.3901 1091.9617 1156.0726 1163.4405 1163.7402 1211.0290 1224.2050 1225.0512 1240.8638 1244.9361 1260.2927 1264.7658 1297.6058 1297.7078 1300.0484 1300.0811 1339.7327 1341.5252 1371.4451 1375.4696 1403.0877 1405.2612 1430.8147 1431.3101 1431.4175 1449.4760 1468.0604 1508.0551 1510.0314 1520.8206 1547.4510 1547.7475 1561.2757 1565.0376 1587.5478 1588.1557 1606.9586 1623.0787 1629.7288 1629.7298 1645.4811 1645.4835 1680.6941 1681.0886 1701.2916 1703.2781 1803.4525 1804.8557 1818.5546 1818.7132 3209.5195 3209.5278 3217.5595 3217.5761 3250.2320 3250.2712 3267.4014 3272.3406 3283.8430 3283.8615 3294.2403 3294.2731 3385.9929 3386.0556 3393.2694 3393.2909 3410.6532 3410.6986 4087.6138 4087.7802 4099.3160 4100.9667 4.3061 6.0282 5.8579 4.0106 4.1092 4.9923 2.3186 1.8830 2.5107 2.3198 1.2767 6.1971 4.7979 7.1264 4.7851 4.6083 4.6401 5.5108 1.2028 1.2002 6.2178 5.3299 5.6993 5.1125 4.8297 3.6969 3.9218 1.1131 1.1071 6.0862 5.4967 1.1031 3.1275 2.9510 5.2199 4.8021 4.4196 5.3570 6.1774 6.5997 5.2992 4.8499 4.9714 4.2469 4.9753 3.3806 5.2093 5.4692 3.4541 1.0986 1.1169 4.0212 1.4019 1.3999 2.0804 1.4756 1.6490 2.4636 3.1890 2.7149 1.3452 1.3399 3.6006 2.9945 2.9822 3.7286 2.7240 2.0752 2.4400 2.1644 1.8906 1.9590 2.7357 3.0382 1.5157 1.5155 1.4972 1.6451 1.4978 1.4669 2.7535 2.7467 1.5758 1.0969 1.1791 1.9873 1.4224 1.6916 1.6906 1.5915 1.2446 1.2442 1.5332 1.2518 1.3812 1.3877 2.9454 2.4803 1.0410 1.0410 1.0581 1.0581 1.1400 1.1275 3.0490 3.1880 5.6351 5.7822 5.9928 6.0013 1.0518 1.0517 1.0412 1.0412 1.1095 1.1095 1.0869 1.0871 1.1028 1.1028 1.1056 1.1056 1.0912 1.0912 1.0911 1.0912 1.0943 1.0943 1.0657 1.0657 1.0667 1.0666 0.0002 0.0011 0.0043 0.0060 0.0062 0.0089 0.0138 0.0114 0.0174 0.0179 0.0119 0.0674 0.0727 0.1294 0.1301 0.1480 0.1560 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3.6590 51.4803 190.4019 4.3482 13.5519 6.2482 5.6595 6.1777 38.4227 0.0073 5.4125 0.3108 15.9073 2.0058 32.6131 19.8286 4.3474 2.9171 115.6469 15.7082 15.3210 19.8293 16.3047 0.0237 0.0110 14.8670 44.2973 12.6733 12.5015 33.9888 0.6793 28.0367 11.9880 0.9995 0.9613 0.2160 49.3479 102.0644 25.5713 114.3688 28.5996 37.3147 7.4811 18.9075 43.0833 22.5882 44.0877 234.1248 1.5843 7.8512 261.2087 44.1736 2.0636 106.7970 332.3573 0.0358 234.4543 1.6135 44.8395 55.3665 40.9670 44.8023 222.4870 5.4509 7.6903 17.6674 75.7540 55.4660 75.3081 8.7969 115.2218 41.4501 3.4197 4.9086 4.8839 0.4291 56.0349 6.1252 455.7228 42.8765 31.9668 4.7499 4.2390 41.7208 0.6902 56.1022 35.5369 10.0650 10.8274 41.6486 28.3070 30.8365 8.1161 64.4921 21.9556 83.3409 19.9558 1.2122 11.8598 3.8554 0.4827 2.9334 243.7565 57.8088 31.5041 73.7373 3.0703 0.6183 1.4705 1.7595 2.6774 2.7794 0.3213 0.0807 0.3585 1.7513 1.4494 0.7529 0.2742 1.1096 0.6565 2.3793 2.0782 0.7186 0.1650 0.1208 0.7789 2.0035 0.8445 2.3050 0.7067 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1930.16 1973.20 1978.99 2018.73 2021.86 2058.62 2059.34 2059.49 2085.47 2112.21 2169.75 2172.60 2188.12 2226.44 2226.86 2246.33 2251.74 2284.13 2285.00 2312.05 2335.25 2344.82 2344.82 2367.48 2367.48 2418.14 2418.71 2447.78 2450.64 2594.77 2596.78 2616.49 2616.72 4617.78 4617.79 4629.35 4629.37 4676.36 4676.42 4701.06 4708.17 4724.72 4724.74 4739.68 4739.72 4871.69 4871.78 4882.16 4882.19 4907.17 4907.23 5881.16 5881.40 5898.00 5900.38 0.407208 0.430387 0.431331 0.351084 -1143.163009 -1143.139830 -1143.138885 -1143.219133 2.691531D-04 MUNgauss RevisionA2.1 retrievium 08-May-2021 DUDE CCOc1cc(ccc1O)[C@H]([C@@H](c2ccc(c(c2)OCC)O)O)O C01747338 RHF 6-31G(d) (6D,10F) C1 334.141639 |X|Y|Z| 31.010314 39.147376 104.830736 50.299749 14 6 14 |36.858105| |12.575572|36.858105| |8.068595|13.533798|73.516695| |5.212649|7.948391|24.935272|36.858105| |4.372752|6.630395|13.906972|13.841088|36.858105| |3.315604|4.460257|9.165982|7.890130|13.614834|36.858105| |2.973567|3.775776|8.214304|6.879348|7.961073|13.775763|36.858105| |3.203220|3.978959|9.442676|7.950019|6.896272|7.904425|13.687628|36.858105| |4.093462|5.247883|14.626541|13.617811|7.930725|6.823857|7.935035|13.860981|36.858105| |4.079190|4.710739|12.832645|7.992591|5.242574|4.601975|5.245583|8.077364|14.133440|73.516695| |2.837545|3.664256|6.858674|5.034983|7.611556|12.522069|7.447724|4.974439|4.418634|5.984523|36.858105| |2.978274|3.885892|6.904447|4.832422|7.379042|8.992189|5.659141|4.228871|4.019953|5.588961|17.613081|0.500000| |2.360309|2.901837|5.476308|3.851255|5.016745|7.398105|6.311259|4.342717|3.671105|5.208011|12.376184|0.247802|36.858105| |2.380441|2.914062|5.606593|3.968811|4.991596|7.224839|6.732449|4.683790|3.884184|5.504239|8.920830|0.204006|17.613125|0.500000| |2.121654|2.545714|4.627693|3.081301|3.866887|4.885698|4.214144|3.242532|2.890677|4.279858|7.398242|0.200695|12.522475|0.249792|36.858105| |2.082684|2.482240|4.383987|2.842972|3.559771|4.213600|3.543998|2.829832|2.607673|3.914712|6.310324|0.186922|7.448199|0.157185|13.775420|36.858105| |1.860634|2.163536|3.778881|2.382440|2.869158|3.242321|2.829915|2.356168|2.203556|3.391273|4.342510|0.130079|4.974637|0.117464|7.904458|13.687901|36.858105| |1.717199|1.971531|3.475358|2.179449|2.563140|2.890718|2.607920|2.203692|2.050751|3.192446|3.671222|0.107900|4.418698|0.111667|6.823907|7.935034|13.860725|36.858105| |1.737329|2.001042|3.590584|2.280129|2.669049|3.081561|2.843451|2.382741|2.179576|3.380624|3.851617|0.110271|5.034909|0.134245|7.890149|6.879288|7.949968|13.617996|36.858105| |1.912213|2.242663|4.091727|2.669090|3.191397|3.867375|3.560587|2.869622|2.563342|3.891989|5.017451|0.138702|7.611301|0.205013|13.615009|7.960961|6.896228|7.930719|13.840835|36.858105| |1.582107|1.793043|3.224498|2.019784|2.301662|2.603371|2.466457|2.125955|1.955074|3.085857|3.080752|0.087627|3.857931|0.107892|5.155887|4.620527|5.311480|8.227472|14.026166|7.822638|73.516695| |1.549938|1.748552|3.187849|2.001255|2.242876|2.546143|2.482843|2.164009|1.971845|3.132757|2.902235|0.080975|3.664122|0.107958|4.460255|3.775745|3.978932|5.247879|7.948349|6.630353|24.060003|36.858105| |1.395000|1.549960|2.812853|1.737521|1.912398|2.121976|2.083132|1.861016|1.717470|2.774503|2.360588|0.066144|2.837466|0.082739|3.315606|2.973551|3.203205|4.093464|5.212644|4.372735|14.344157|12.575580|36.858105| |1.560417|1.761911|3.085590|1.901505|2.189100|2.407456|2.202209|1.907701|1.795755|2.840120|2.929595|0.086008|3.366339|0.087328|4.602012|5.245627|8.077395|14.133576|7.992651|5.242572|12.832618|4.710718|4.079174|73.516695| |2.145413|2.579399|4.952749|3.450846|4.208786|6.034020|6.129197|4.289163|3.471602|5.026678|7.863199|0.159654|13.478866|0.265714|7.883507|5.751260|4.222337|3.838599|4.321464|5.982632|6.187342|3.383719|2.681031|5.402411|73.516695| |2.682138|3.385444|6.189445|4.322706|5.985703|7.883820|5.748995|4.221471|3.838709|5.402519|13.479736|0.265743|7.862825|0.159650|6.033887|6.129775|4.289463|3.471669|3.450772|4.208594|4.952617|2.579264|2.145318|5.026805|12.370697|73.516695| |17.573923|8.859417|12.920873|4.854455|3.997276|3.116455|2.862382|3.135754|4.008493|7.377705|2.657188|0.077237|2.262939|0.064431|2.038166|1.977206|1.777484|1.660772|1.695155|1.864023|2.767912|1.538422|1.390106|2.690868|3.657258|4.382463|0.500000| |17.574205|8.859596|12.914441|4.863646|3.998996|3.119514|2.868788|3.145602|4.022651|7.409478|2.662562|0.075971|2.228677|0.062060|1.994852|1.961259|1.753955|1.618324|1.635651|1.798238|2.653877|1.464913|1.322555|2.621344|3.673681|4.573243|0.300683|0.500000| |17.557825|8.879920|10.242124|4.228243|3.823571|2.985930|2.649450|2.774509|3.388646|5.908349|2.657407|0.078742|2.225709|0.061851|2.042566|2.035497|1.839065|1.693606|1.696026|1.845065|2.749941|1.504915|1.360878|2.755358|3.584542|4.521993|0.300617|0.300626|0.500000| |8.845545|17.551723|16.550379|7.071072|6.722878|4.561576|3.744322|3.801786|4.775907|7.428462|3.858451|0.118631|3.064851|0.086367|2.724982|2.650416|2.313166|2.112790|2.147986|2.407326|3.413292|1.867206|1.648732|3.345929|4.702844|6.109289|0.212065|0.173336|0.212545|0.500000| |8.842160|17.553770|16.551617|7.105496|6.735362|4.573213|3.760332|3.821233|4.802817|7.464691|3.875990|0.114216|2.982033|0.080916|2.624422|2.612623|2.262150|2.027568|2.030871|2.270780|3.206408|1.740270|1.539418|3.215204|4.738999|6.661815|0.173304|0.212052|0.212389|0.300937|0.500000| |4.651166|7.358172|12.464681|8.949961|17.747018|8.916447|5.666685|4.966426|5.639844|7.513286|7.156098|0.226351|4.671775|0.125092|3.859408|3.720291|3.016986|2.648687|2.694770|3.156064|4.106919|2.212251|1.894016|4.034504|6.794049|10.594675|0.114448|0.114342|0.117403|0.224707|0.224001|0.500000| |2.547734|3.121272|6.519451|4.958447|5.647874|8.918848|17.755336|8.941267|5.663493|7.548525|6.843444|0.141657|7.006056|0.209070|4.510763|3.665061|2.922851|2.726093|3.027216|3.864841|4.665217|2.669065|2.216501|4.065611|14.072925|9.808781|0.068532|0.068696|0.064154|0.086646|0.087009|0.124292|0.500000| |2.817592|3.333849|7.651551|5.663246|4.965382|5.624341|8.853545|17.732221|9.023675|13.157958|4.048004|0.096937|3.781538|0.113969|2.911878|2.543083|2.157052|2.046089|2.224562|2.649927|3.584303|2.078912|1.805106|3.179457|6.955209|6.336175|0.077701|0.077966|0.068436|0.088448|0.088876|0.107774|0.214593|0.500000| |4.938630|5.512462|15.976239|7.991274|5.077565|4.196055|4.446482|6.068384|10.112052|35.678525|3.161018|0.084133|2.717978|0.079046|2.280424|2.116729|1.847449|1.734671|1.820724|2.073773|2.959287|1.679842|1.495902|2.759015|4.596956|5.126193|0.141689|0.142375|0.107187|0.130170|0.130767|0.118713|0.101272|0.151373|0.500000| |2.215964|2.668303|4.664090|3.026507|3.863595|4.509696|3.664756|2.922574|2.725674|4.065073|7.003837|0.208844|6.844278|0.141644|8.918955|17.755302|8.941054|5.663401|4.958409|5.647888|6.519420|3.121257|2.547723|7.548458|9.815543|14.076929|0.057631|0.058167|0.060292|0.078401|0.079770|0.114639|0.102898|0.072115|0.061339|0.500000| |1.804685|2.078399|3.583633|2.224214|2.649421|2.911584|2.543049|2.156974|2.045898|3.179180|3.781227|0.113936|4.048156|0.096932|5.624338|8.853630|17.732226|9.023609|5.663239|4.965361|7.651544|3.333835|2.817585|13.158091|6.337870|6.955842|0.047648|0.047394|0.050002|0.061431|0.060891|0.078426|0.072118|0.054995|0.048450|0.214585|0.500000| |1.893924|2.212165|4.107051|2.694993|3.156299|3.860203|3.721486|3.017721|2.649082|4.035021|4.672639|0.125149|7.155482|0.226436|8.916404|5.666603|4.966404|5.639865|8.949939|17.747041|12.464751|7.358206|4.651179|7.513307|10.585336|6.793500|0.051765|0.049545|0.050355|0.065783|0.061410|0.084530|0.114688|0.078447|0.059192|0.124292|0.107774|0.500000| |1.539400|1.740264|3.206608|2.031068|2.270944|2.624782|2.613230|2.262650|2.027889|3.215704|2.982228|0.080938|3.875776|0.114248|4.573068|3.760139|3.821022|4.802567|7.105143|6.735179|16.551581|17.553756|8.842194|7.464339|6.657575|4.738098|0.042373|0.040650|0.041295|0.051170|0.048224|0.061411|0.079793|0.060907|0.047534|0.087005|0.088872|0.224009|0.500000| |1.648768|1.867289|3.413686|2.148334|2.407723|2.725657|2.651231|2.313786|2.113227|3.346556|3.065582|0.086412|3.858319|0.118641|4.561702|3.744439|3.801939|4.776142|7.071331|6.722967|16.550369|17.551732|8.845521|7.428757|6.105926|4.703141|0.045704|0.043024|0.044337|0.055857|0.051172|0.065790|0.078427|0.061449|0.049837|0.086649|0.088452|0.224700|0.300937|0.500000| |1.360926|1.504989|2.750252|1.696268|1.845297|2.042916|2.035971|1.839493|1.693927|2.755878|2.225988|0.061871|2.657322|0.078753|2.985930|2.649435|2.774496|3.388646|4.228237|3.823559|10.242121|8.879934|17.557836|5.908329|4.519941|3.584355|0.037860|0.035909|0.036752|0.044338|0.041297|0.050359|0.060307|0.050015|0.041176|0.064154|0.068436|0.117403|0.212391|0.212544|0.500000| |1.390103|1.538447|2.768131|1.695348|1.864225|2.038502|1.977630|1.777836|1.661027|2.691263|2.263286|0.064453|2.657138|0.077241|3.116496|2.862433|3.135833|4.008623|4.854537|3.997285|12.920806|8.859422|17.573932|7.377956|4.380954|3.657399|0.038535|0.036472|0.037858|0.045703|0.042374|0.051768|0.057645|0.047658|0.040556|0.068534|0.077703|0.114447|0.173304|0.212065|0.300617|0.500000| |1.322524|1.464892|2.654002|1.635775|1.798338|1.995062|1.961601|1.754257|1.618528|2.621680|2.228814|0.062073|2.662492|0.075982|3.119481|2.868715|3.145497|4.022528|4.863567|3.998964|12.914503|8.859604|17.574214|7.409168|4.571575|3.673271|0.036472|0.034989|0.035907|0.043022|0.040649|0.049545|0.058179|0.047404|0.039283|0.068694|0.077963|0.114343|0.212052|0.173336|0.300626|0.300683|0.500000| |1.495720|1.679651|2.959132|1.820693|2.073712|2.280525|2.116957|1.847605|1.734726|2.759094|2.718119|0.079056|3.161017|0.084135|4.196062|4.446483|6.068364|10.112054|7.991253|5.077525|15.976026|5.512398|4.938587|35.678491|5.125611|4.596981|0.040551|0.039279|0.041169|0.049829|0.047528|0.059187|0.061349|0.048455|0.041809|0.101271|0.151373|0.118712|0.130760|0.130175|0.107186|0.141696|0.142366|0.500000| |2.044457|2.436994|4.593803|3.127023|3.794810|5.117351|4.968621|3.685655|3.094156|4.563278|6.928860|0.148260|9.856304|0.191188|7.702864|6.322196|4.598362|4.035491|4.339398|5.676326|6.137056|3.251946|2.608904|5.669217|35.721930|12.949904|0.054084|0.054945|0.053866|0.069113|0.070951|0.098841|0.165486|0.094129|0.066007|0.173469|0.108748|0.146587|0.099534|0.089350|0.067978|0.066763|0.070699|0.082762|0.500000| |2.608489|3.251335|6.134685|4.337023|5.673503|7.696793|6.315851|4.594523|4.032756|5.666002|9.857657|0.191164|6.936256|0.148352|5.122115|4.973754|3.688455|3.096032|3.128758|3.797183|4.595805|2.437839|2.045049|4.565600|12.972326|35.721194|0.066751|0.070686|0.067973|0.089340|0.099522|0.146564|0.173312|0.108667|0.082723|0.165700|0.094194|0.098888|0.070970|0.069139|0.053879|0.054101|0.054959|0.066037|0.212056|0.500000| 1142.077648 -6704.690035 2558.612981 -151.081664 -3155.081070 2011.510823 -1143.570247 2.001307 3D0B000000000004 43816369EB1DC3BA 43090208830B2AC1 4132210000000001 37D16C2614EA0801 42278C7ACC87FFFE