Version2.1 2021-01-07T07:30:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 22-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc(ccc1O)[C@@H]2[C@H](Oc3c(cc(c4c3oc(cc4=O)c5ccccc5)O)O2)CO C05833587 RHF 6-31G(d) (6D,7F) COc1cc(ccc1O)[C@@H]2[C@H](Oc3c(cc(c4c3oc(cc4=O)c5ccccc5)O)O2)CO C01[X(C25H20O8)] 153 C1 535 OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)cc(c1c2oc(cc1=O)c1ccccc1)O OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)cc(c1c2oc(cc1=O)c1ccccc1)O COc1cc(ccc1O)[C@H]2Oc3cc(O)c4C(=O)C=C(Oc4c3O[C@@H]2CO)c5ccccc5 InChIKey=FECLWLKPCOCFKF-FYYLOGMGSA-N InChI=1S/C25H20O8/c1-30-19-9-14(7-8-15(19)27)23-21(12-26)33-24-20(32-23)11-17(29)22-16(28)10-18(31-25(22)24)13-5-3-2-4-6-13/h2-11,21,23,26-27,29H,12H2,1H3/t21-,23-/m1/s1 InChI=1/C25H20O8/c1-30-19-9-14(7-8-15(19)27)23-21(12-26)33-24-20(32-23)11-17(29)22-16(28)10-18(31-25(22)24)13-5-3-2-4-6-13/h2-11,21,23,26-27,29H,12H2,1H3/t21-,23-/m1/s1 COc1cc(ccc1O)[C@@H]2[C@H](Oc3c(cc(c4c3oc(cc4=O)c5ccccc5)O)O2)CO C01[X(C25H20O8)] 153 C01 535 OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)cc(c1c2oc(cc1=O)c1ccccc1)O OC[C@H]1O[C]2[C]([CH][C]([C]3[C]2OC(=[CH][C]3=O)[C]2[CH][CH][CH][CH][CH]2)O)O[C@@H]1[C]1[CH][CH][C]([C]([CH]1)OC)O CO[C]1[CH][C]([CH][CH][C]1O)[C@H]2O[C]3[CH][C](O)[C]4[C](OC(=CC4=O)[C]5[CH][CH][CH][CH][CH]5)[C]3O[C@@H]2CO InChIKey=FECLWLKPCOCFKF-FYYLOGMGSA-N InChI=1S/C25H20O8/c1-30-19-9-14(7-8-15(19)27)23-21(12-26)33-24-20(32-23)11-17(29)22-16(28)10-18(31-25(22)24)13-5-3-2-4-6-13/h2-11,21,23,26-27,29H,12H2,1H3/t21-,23-/m1/s1 InChI=1/C25H20O8/c1-30-19-9-14(7-8-15(19)27)23-21(12-26)33-24-20(32-23)11-17(29)22-16(28)10-18(31-25(22)24)13-5-3-2-4-6-13/h2-11,21,23,26-27,29H,12H2,1H3/t21-,23-/m1/s1 3242.1550768838 -1557.2228997 1-A 19878.4528 117 418 535 |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|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| -20.64492 -20.61188 -20.60704 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651.51 655.77 714.34 729.25 739.16 740.79 776.68 803.46 829.11 852.30 867.95 915.78 956.89 972.42 975.19 993.72 1017.72 1022.42 1061.65 1071.16 1077.85 1102.66 1112.45 1123.46 1146.30 1174.73 1197.60 1241.05 1252.58 1297.16 1323.12 1353.31 1358.29 1363.80 1385.22 1414.28 1433.55 1469.19 1532.71 1537.97 1548.72 1569.18 1599.86 1603.25 1629.55 1634.78 1636.98 1680.68 1702.62 1713.95 1718.86 1742.16 1755.46 1758.91 1769.39 1780.20 1804.26 1809.84 1844.04 1861.49 1878.01 1886.73 1895.31 1917.51 1928.73 1938.34 1953.16 1955.87 1980.76 2018.16 2023.83 2047.44 2065.04 2080.76 2128.05 2143.93 2147.85 2166.18 2171.66 2198.10 2214.45 2261.07 2316.09 2325.36 2344.13 2359.30 2368.25 2372.72 2388.57 2401.92 2406.16 2416.17 2452.90 2552.76 2577.01 2597.46 2598.98 2612.09 2618.31 2658.68 2730.31 4601.11 4623.24 4631.50 4653.00 4685.68 4717.59 4795.74 4837.45 4855.63 4869.30 4872.58 4875.26 4888.98 4893.30 4909.60 4916.93 4946.46 5586.35 5880.30 5924.97 0.440505 0.466636 0.467581 0.381767 -1556.782394 -1556.756263 -1556.755319 -1556.841132 2.878182D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE COc1cc(ccc1O)[C@@H]2[C@H](Oc3c(cc(c4c3oc(cc4=O)c5ccccc5)O)O2)CO C05833587 RHF 6-31G(d) (6D,10F) C1 448.115818 |X|Y|Z| 62.063162 26.407453 123.811131 58.763371 26 6 8 23 3 |36.858105| |13.597660|73.516695| |7.983482|24.945694|36.858105| |6.659380|13.906159|13.810655|36.858105| |4.478887|9.183413|7.909966|13.658602|36.858105| |3.785906|8.217450|6.882103|7.954658|13.778310|36.858105| |3.986767|9.435705|7.944121|6.886975|7.921152|13.729603|36.858105| |5.264627|14.632643|13.642843|7.927011|6.842566|7.943144|13.826787|36.858105| |4.716897|12.820253|7.998756|5.241239|4.612605|5.254813|8.083470|14.153351|73.516695| |3.654145|6.844883|5.031995|7.581450|12.618731|7.561452|5.018791|4.436980|6.005372|36.858105| |3.896839|6.883250|4.806930|7.361527|8.913868|5.610737|4.198176|3.995205|5.560180|17.547131|0.500000| |3.096867|5.769689|4.033140|5.370242|7.432769|5.896024|4.236549|3.723473|5.276067|12.420346|0.248116|36.858105| |2.828199|5.423110|3.808290|4.752069|6.747302|6.353282|4.491929|3.736044|5.338656|8.853076|0.174673|17.537432|0.500000| |2.663942|4.807552|3.198894|4.072738|5.073005|4.244894|3.276609|2.957232|4.361568|8.002480|0.205534|13.541688|0.258962|73.516695| |2.439772|4.424260|2.931517|3.648607|4.589082|4.023825|3.112577|2.767040|4.121532|7.011970|0.178096|8.222565|0.201035|24.930135|36.858105| |2.575712|4.740288|3.202434|4.011969|5.273595|4.680098|3.509325|3.054130|4.488106|8.044134|0.191694|7.042723|0.182749|14.149456|13.774729|36.858105| |2.267425|4.167488|2.746150|3.272944|4.054682|3.832789|3.050132|2.674218|4.044156|5.244516|0.133498|4.673393|0.128249|9.231142|7.864733|13.705587|36.858105| |1.974728|3.591169|2.310243|2.690356|3.199702|3.055189|2.527364|2.254455|3.487597|4.004444|0.105676|3.886248|0.107386|8.145231|6.805017|7.960282|13.821075|36.858105| |1.906140|3.437254|2.194599|2.563000|3.013965|2.836817|2.357496|2.123815|3.296365|3.841426|0.102889|4.043537|0.110445|9.251342|7.853467|6.875277|7.886168|13.496296|36.858105| |2.085089|3.751346|2.417590|2.888100|3.445565|3.151775|2.563792|2.309761|3.537405|4.650594|0.124158|5.333071|0.140666|14.248996|13.783087|8.033839|6.889297|7.906126|13.692506|36.858105| |1.961180|3.499644|2.220009|2.615183|3.023653|2.770464|2.310745|2.114352|3.277613|3.917458|0.106968|4.759498|0.125040|12.700632|8.215458|5.322787|4.635351|5.210445|7.976202|14.159762|73.516695| |1.727283|3.074587|1.920491|2.209798|2.498015|2.335432|1.999806|1.844150|2.907207|3.078840|0.084655|3.574780|0.096444|8.457095|5.335059|4.042363|3.832541|4.553720|6.866877|8.128697|25.256273|36.858105| |1.614061|2.880639|1.793252|2.041647|2.302625|2.183727|1.886004|1.735880|2.755306|2.785016|0.076340|3.084434|0.084503|6.922888|4.615389|3.815328|3.910093|5.029787|7.741083|6.928719|14.467665|14.244248|36.858105| 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|17.569419|16.457028|7.069432|6.679105|4.559703|3.756286|3.820995|4.805790|7.478637|3.823059|0.116709|3.120733|0.078302|4.853500|2.543667|2.728830|2.416644|2.088838|1.996560|2.169076|3.587224|1.774740|1.667604|1.742634|2.884178|1.668781|1.732917|1.604157|1.458491|1.420008|1.506311|3.368190|5.814552|3.212195|4.656741|0.299777|0.500000| |17.564934|16.451878|6.988175|6.655375|4.526569|3.712529|3.766213|4.731278|7.368642|3.821874|0.115335|3.334546|0.083024|5.085398|2.552743|2.631098|2.279207|1.998429|1.958350|2.174496|3.679517|1.813214|1.675729|1.719002|2.817340|1.734107|1.837694|1.716789|1.545668|1.483018|1.558133|3.190184|5.511915|3.723209|5.359069|0.300050|0.298704|0.500000| 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|3.339879|7.649193|5.662619|4.961055|5.630237|8.862882|17.737581|9.013553|13.175847|4.082060|0.096289|3.634808|0.110271|5.178990|2.816103|3.155130|2.829992|2.385448|2.220341|2.378390|3.829961|1.889779|1.797258|1.911850|3.175392|1.744856|1.820130|1.659628|1.488998|1.446580|1.548589|3.849590|6.930802|3.362251|5.244420|0.082467|0.088983|0.087728|0.107696|0.214216|0.500000| |5.508171|15.911936|7.977034|5.067856|4.199425|4.447842|6.064523|10.104601|35.674971|3.163483|0.083677|2.781256|0.076681|4.145506|2.193732|2.367946|2.138065|1.857609|1.764417|1.893883|3.139895|1.572103|1.488656|1.555595|2.598159|1.485782|1.556134|1.451856|1.317852|1.274315|1.342561|3.038420|5.040392|2.838475|4.366783|0.144400|0.130940|0.128990|0.118540|0.101230|0.151456|0.500000| |2.286863|4.238600|2.792267|3.265710|3.997998|3.885681|3.148894|2.753054|4.182329|4.796257|0.122257|4.053899|0.112534|7.478921|5.625906|8.914379|17.768044|8.933082|5.615184|4.964597|6.536178|3.161345|3.256866|4.097676|6.849108|2.569329|2.433509|2.070748|1.887631|1.947992|2.239792|13.181649|13.194037|3.083916|4.877064|0.056649|0.068223|0.062806|0.086957|0.120266|0.081772|0.061223|0.500000| |1.481851|2.641153|1.629455|1.832041|2.039658|1.949937|1.709716|1.583102|2.537441|2.408627|0.066221|2.640702|0.072758|5.715300|3.666036|3.151800|3.262306|4.082551|5.555726|4.988109|10.218856|9.057342|17.799156|8.790651|13.035849|6.831841|4.622726|3.735428|3.738431|4.645060|6.834322|6.758881|4.602011|2.353943|4.346020|0.038035|0.042426|0.042656|0.051404|0.057820|0.045555|0.038179|0.078103|0.500000| |1.877865|3.348764|2.092621|2.409648|2.700073|2.504415|2.152145|1.998289|3.140548|3.277235|0.089227|4.236790|0.113729|9.765551|4.796215|3.568885|3.082946|3.218612|4.055454|5.359615|14.315124|7.087847|4.772424|3.866569|5.552357|8.901399|17.756332|8.928410|5.648272|4.953621|5.641374|4.794536|5.537046|4.147941|8.927260|0.047488|0.052396|0.056023|0.068015|0.072984|0.056098|0.047242|0.073280|0.114897|0.500000| |1.634658|2.891455|1.757647|1.959142|2.106566|1.981203|1.772412|1.683447|2.711769|2.403184|0.066456|2.913757|0.078928|5.949942|2.986148|2.458363|2.208530|2.288871|2.705745|3.191552|7.203565|4.127082|3.271304|2.711608|4.171512|5.639974|8.940712|17.722124|8.914407|5.647348|4.957463|3.596250|4.017051|3.082172|6.633112|0.042106|0.045092|0.048934|0.055577|0.056640|0.046736|0.041212|0.054734|0.086750|0.215925|0.500000| |1.379619|2.425954|1.455204|1.600204|1.699979|1.611490|1.462874|1.398938|2.283705|1.912215|0.053416|2.196158|0.059630|4.441265|2.366551|2.022640|1.891906|2.009220|2.355255|2.607694|5.680832|3.568927|3.058555|2.492681|3.965450|4.938319|5.642782|8.913170|17.717042|8.909982|5.648504|3.261499|3.289423|2.248796|4.516570|0.035943|0.038356|0.040810|0.045518|0.046046|0.038902|0.034867|0.047499|0.086829|0.124208|0.214751|0.500000| |1.307421|2.297134|1.380707|1.522556|1.627111|1.544487|1.396242|1.329461|2.168737|1.847453|0.051800|2.066302|0.056078|4.256082|2.386464|2.060291|1.988334|2.186220|2.605067|2.753401|5.960318|4.115700|3.773554|2.936069|4.744857|5.636833|4.951003|5.647215|8.903967|17.722578|8.943015|3.614864|3.275112|2.030154|3.921073|0.034053|0.036790|0.038256|0.043318|0.044433|0.037204|0.033068|0.049775|0.115813|0.107543|0.124094|0.214620|0.500000| |1.421344|2.505604|1.525210|1.705895|1.856684|1.755527|1.559450|1.467973|2.368515|2.164671|0.060586|2.407592|0.065192|5.161096|3.053565|2.590178|2.551668|2.945521|3.730543|3.812144|8.507938|7.011256|6.931646|4.607480|7.168184|8.880912|5.636203|4.959471|5.658519|8.966239|17.743766|4.831593|3.951918|2.259757|4.266046|0.036696|0.040419|0.041345|0.048447|0.051078|0.041404|0.035925|0.062412|0.238926|0.123915|0.107641|0.124441|0.216884|0.500000| |1.664836|3.012737|1.892546|2.134518|2.440797|2.377803|2.054835|1.863131|2.957452|2.871175|0.077321|2.827736|0.078908|5.748131|4.183722|4.458795|6.086118|10.131767|7.923659|5.037219|7.160888|4.017343|4.979913|8.007645|18.403825|3.075930|2.664126|2.247162|2.129117|2.320380|2.788344|35.320829|6.216590|2.341479|4.005657|0.042393|0.048733|0.046595|0.058730|0.072089|0.054927|0.044033|0.150952|0.121776|0.075582|0.057150|0.052833|0.059994|0.082431|0.500000| |3.751216|7.103693|4.936933|6.265083|6.972699|5.637329|4.606525|4.387119|6.190603|6.910586|0.170934|8.918489|0.211212|10.296244|4.306616|4.018502|3.121254|2.713189|2.789735|3.386782|5.824604|2.683588|2.351610|2.361284|3.701180|2.557761|2.863744|2.571376|2.175426|2.032242|2.166390|4.084137|8.335813|17.564941|16.490425|0.087830|0.098182|0.118597|0.164195|0.139653|0.107157|0.091936|0.080406|0.058140|0.094331|0.074652|0.056080|0.050713|0.055702|0.059673|0.500000| |3.453323|6.029099|3.928364|5.122181|5.433690|4.198706|3.458621|3.375444|4.945562|6.743211|0.201469|8.933581|0.174966|13.299702|4.991977|4.289135|3.274962|2.909220|3.097008|3.918135|6.961440|3.116176|2.650609|2.613742|4.022331|2.987756|3.379524|2.982619|2.488057|2.319817|2.490797|4.309752|8.274119|17.516063|16.443118|0.081684|0.094410|0.111157|0.155343|0.108559|0.082633|0.075354|0.081933|0.064813|0.112686|0.085841|0.063372|0.057283|0.063474|0.063491|0.299959|0.500000| 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