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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11.96176
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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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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| 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|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|
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