Version2.1 2021-01-07T02:10:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc2cc(c3c(c2)O[C@@H](CC3=O)c4ccccc4O)O)O)O)O C12417517 RHF 6-31G(d) (6D,7F) COC(=O)[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc2cc(c3c(c2)O[C@@H](CC3=O)c4ccccc4O)O)O)O)O C01[X(C22H22O11)] 159 C1 539 COC(=O)[C@@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccccc2O)[C@H]([C@H]([C@@H]1O)O)O COC(=O)[C@@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccccc2O)[C@H]([C@H]([C@@H]1O)O)O COC(=O)[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c4ccccc4O)[C@@H](O)[C@@H](O)[C@@H]1O InChIKey=IENACIKURRXMBA-AYUKYWPVSA-N InChI=1S/C22H22O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-9-6-12(24)16-13(25)8-14(32-15(16)7-9)10-4-2-3-5-11(10)23/h2-7,14,17-20,22-24,26-28H,8H2,1H3/t14-,17-,18-,19-,20+,22+/m0/s1 InChI=1/C22H22O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-9-6-12(24)16-13(25)8-14(32-15(16)7-9)10-4-2-3-5-11(10)23/h2-7,14,17-20,22-24,26-28H,8H2,1H3/t14-,17-,18-,19-,20+,22+/m0/s1 COC(=O)[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc2cc(c3c(c2)O[C@@H](CC3=O)c4ccccc4O)O)O)O)O C01[X(C22H22O11)] 159 C01 539 COC(=O)[C@@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccccc2O)[C@H]([C@H]([C@@H]1O)O)O COC(=O)[C@@H]1O[C@@H](O[C]2[CH][C]3[C]([C]([CH]2)O)C(=O)C[C@H](O3)[C]2[CH][CH][CH][CH][C]2O)[C@H]([C@H]([C@@H]1O)O)O COC(=O)[C@@H]1O[C@@H](O[C]2[CH][C](O)[C]3[C]([CH]2)O[C@@H](CC3=O)[C]4[CH][CH][CH][CH][C]4O)[C@@H](O)[C@@H](O)[C@@H]1O InChIKey=IENACIKURRXMBA-AYUKYWPVSA-N InChI=1S/C22H22O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-9-6-12(24)16-13(25)8-14(32-15(16)7-9)10-4-2-3-5-11(10)23/h2-7,14,17-20,22-24,26-28H,8H2,1H3/t14-,17-,18-,19-,20+,22+/m0/s1 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|1.941293|3.842780|2.035051|3.210388|2.247276|0.066890|2.014761|0.052690|2.152337|0.054396|2.380963|0.060472|2.728899|0.078269|4.370729|5.739702|3.981269|3.820007|4.534363|6.470825|7.180821|5.072595|16.671832|17.568859|0.500000| |2.116773|4.118000|2.114247|3.322889|2.262206|0.068027|1.979308|0.052330|2.041185|0.051250|2.199804|0.056145|2.566634|0.072375|4.318747|5.342650|3.764024|3.854738|4.971256|7.581498|6.755142|4.547860|14.086159|12.490008|0.247271|36.858105| |2.432588|4.766233|2.394677|3.708426|2.548681|0.075968|2.174141|0.056697|2.214268|0.054992|2.428612|0.062212|2.938928|0.084337|4.998668|6.067613|4.494194|5.041199|7.599308|13.052426|7.668680|5.075787|11.945546|7.621086|0.192414|12.611585|36.858105| |2.423509|4.628940|2.299035|3.591653|2.384836|0.069835|2.036834|0.053151|2.042107|0.051081|2.234604|0.058233|2.688566|0.078027|4.685931|5.329374|3.798251|4.473474|6.629311|8.101507|5.290025|3.991534|8.374901|5.307103|0.142249|8.028110|15.758100|73.516695| |1.782018|3.485083|1.855911|2.962586|2.028276|0.061310|1.843489|0.049298|1.957852|0.049912|2.081072|0.052700|2.314174|0.064178|3.788988|4.863244|3.203119|2.990440|3.380285|4.494887|5.244440|4.080623|14.266811|12.598650|0.248406|7.519740|4.936433|6.967584|36.858105| |1.765886|3.457970|1.855558|2.972783|2.032875|0.062212|1.862238|0.050398|1.980925|0.050586|2.060697|0.051821|2.258009|0.061377|3.715573|4.780051|3.063560|2.786769|3.036037|3.872392|4.684638|3.916149|12.343771|7.500395|0.159337|5.492421|4.019339|5.839070|13.751852|36.858105| |1.580002|3.058605|1.654149|2.683796|1.796485|0.054534|1.671765|0.045605|1.774992|0.045905|1.826757|0.046349|1.962043|0.053314|3.252463|4.059621|2.523985|2.319414|2.487029|3.024753|3.498428|3.084314|8.224165|4.991787|0.118001|4.086175|3.159553|4.818974|7.884737|13.730167|36.858105| |1.449985|2.782769|1.505273|2.457074|1.622933|0.048632|1.517781|0.041274|1.607831|0.041882|1.666785|0.042746|1.782841|0.049015|2.960730|3.620977|2.243250|2.101369|2.269430|2.722862|3.031608|2.670957|6.839681|4.431476|0.111194|3.750431|2.915850|4.561107|6.834908|7.962011|13.787735|36.858105| |1.456928|2.792838|1.503362|2.448105|1.618221|0.048123|1.505526|0.040609|1.593240|0.041444|1.675156|0.043178|1.807335|0.050331|2.992994|3.650673|2.292237|2.180918|2.398735|2.909536|3.162294|2.716208|7.105872|5.027777|0.131499|4.234115|3.209678|5.035088|7.887533|6.897357|7.942484|13.747207|36.858105| |1.598976|3.087342|1.650021|2.661965|1.784886|0.053170|1.640499|0.043896|1.737502|0.044801|1.850113|0.047498|2.030631|0.056935|3.342075|4.148149|2.673370|2.554801|2.877882|3.636199|3.955443|3.233564|9.286670|7.600294|0.197556|5.855308|4.118537|6.228231|13.672791|7.982295|6.883520|7.951179|13.769669|36.858105| |1.583825|3.044731|1.621160|2.616799|1.744813|0.051373|1.599650|0.042496|1.688332|0.043591|1.821426|0.047199|2.011675|0.057332|3.312940|4.046039|2.625099|2.576730|2.957573|3.697887|3.798186|3.087599|8.274258|6.924130|0.212542|5.902651|4.344456|6.775573|8.120295|5.280516|4.620162|5.218512|7.948961|14.044883|73.516695| |3.312549|6.567115|3.135174|4.718090|3.238908|0.092096|2.623161|0.066292|2.567793|0.062771|2.908071|0.076341|3.783717|0.114077|6.837471|7.174799|5.325193|8.223108|14.381118|7.984920|5.232724|4.632137|7.091830|3.786944|0.105516|4.355233|6.624289|12.742552|2.925512|2.623913|2.208585|2.055661|2.187968|2.587922|4.829172|73.516695| |2.511200|5.456055|3.434361|5.434460|4.666550|0.125615|5.150220|0.118637|8.115418|0.201086|13.605758|0.257247|7.806209|0.187805|9.331903|12.438301|4.886818|3.936555|3.134619|2.923210|3.282072|4.228549|5.119031|2.445967|0.069466|2.219021|2.396740|3.870982|2.183235|2.164983|1.923845|1.756676|1.763975|1.944338|3.390004|4.792558|73.516695| |2.947151|6.613578|4.418925|6.934928|6.550583|0.202874|8.092086|0.212218|13.640931|0.258260|7.858362|0.159120|6.217025|0.129634|9.732643|11.600166|4.587139|3.666216|2.959430|2.797809|3.173635|4.087386|5.024871|2.346450|0.063656|2.175315|2.318067|3.737086|2.135304|2.202723|1.966486|1.753919|1.716885|1.868051|3.176045|4.533068|12.418066|73.516695| |3.717519|8.143368|6.480748|11.975209|7.847055|0.158287|13.649453|0.257250|8.109304|0.212055|6.515023|0.201303|5.483796|0.128475|11.734380|7.497956|3.383636|3.219431|2.619786|2.316849|2.390241|2.810814|3.732150|1.847573|0.050995|1.797345|1.980515|3.351146|1.666542|1.667256|1.508884|1.386704|1.384515|1.504015|2.633642|4.338655|8.083263|9.554314|73.516695| |17.675540|16.928908|5.965388|9.180467|4.383610|0.118508|3.355356|0.089409|2.792223|0.068468|2.776913|0.074900|3.328324|0.087954|7.522821|5.688871|3.312332|3.811182|3.523334|2.951364|2.706462|2.824031|4.140118|2.115740|0.056410|2.269679|2.645326|4.757993|1.859266|1.830435|1.630822|1.498717|1.512384|1.667585|2.947170|6.577370|4.202026|4.799850|5.625579|0.500000| |17.639766|16.434840|7.232900|12.735780|4.722283|0.116466|3.765588|0.099120|2.987484|0.074321|2.943394|0.082219|3.404451|0.090056|8.001180|5.458807|3.010512|3.365867|2.993141|2.521533|2.368677|2.534663|3.654777|1.871114|0.050656|1.958721|2.247914|4.016199|1.660884|1.636493|1.472471|1.361900|1.374096|1.504578|2.667584|5.510785|4.337558|4.897227|6.748781|0.298555|0.500000| |17.636826|16.428278|7.191311|12.739384|4.698086|0.125751|3.752472|0.105125|2.963804|0.073404|2.785680|0.075238|3.165317|0.080834|7.189528|5.356481|2.953329|3.166482|2.854866|2.493362|2.392278|2.561114|3.741910|1.896452|0.050495|1.985121|2.234637|3.936307|1.702467|1.705841|1.538459|1.408948|1.405227|1.529607|2.674524|5.090369|4.177845|5.091261|6.271307|0.298389|0.299947|0.500000| |4.222646|9.711002|4.751055|6.612944|5.361240|0.145469|3.945773|0.093728|3.809761|0.088417|4.591816|0.117850|7.259112|0.224362|13.762492|12.494664|8.831042|17.807182|8.977570|5.613892|4.941273|5.588573|6.516909|3.168300|0.088257|3.232464|4.119097|6.903709|2.564037|2.412344|2.054209|1.880179|1.946260|2.241952|4.041896|13.428144|6.916129|6.427956|6.367544|0.120699|0.109725|0.097645|0.500000| |2.541617|5.463709|3.027555|4.585684|3.741469|0.120245|3.304966|0.085162|3.790122|0.089837|4.173161|0.095351|4.907473|0.124851|7.121720|13.451896|8.874793|5.608906|4.935333|5.600889|8.937859|17.779038|13.265895|4.881891|0.128655|3.981808|4.128627|5.934546|4.041590|4.069843|3.239592|2.759345|2.745431|3.198828|5.290291|6.533248|8.008748|7.936137|4.926774|0.070762|0.064777|0.066331|0.123253|0.500000| |2.155162|4.165837|2.127547|3.349551|2.255143|0.068584|1.968388|0.052596|2.010317|0.050444|2.125031|0.054095|2.464434|0.068258|4.215224|5.139059|3.557092|3.600838|4.486779|6.373543|5.996602|4.270201|12.611185|8.866837|0.174212|17.519445|9.012498|11.857629|6.923188|5.777313|4.308110|3.815889|4.091498|5.278863|8.714591|7.072106|3.779711|3.847736|3.156925|0.064464|0.054846|0.056694|0.085031|0.106034|0.500000| |1.934028|3.705818|1.910848|3.037441|2.023257|0.060060|1.791444|0.047454|1.843239|0.046750|1.985580|0.051282|2.283183|0.064955|3.860959|4.631811|3.165354|3.285458|4.145796|5.647804|4.995967|3.675063|10.119748|8.798937|0.213507|17.625447|8.961987|13.317170|6.749960|4.844886|3.860555|3.759591|4.465587|6.221095|12.445313|6.872508|3.568964|3.457307|2.927979|0.057612|0.050199|0.050512|0.078939|0.091653|0.301135|0.500000| |1.911699|3.782544|2.030154|3.229994|2.242730|0.069752|2.040867|0.055427|2.172721|0.054994|2.238636|0.055651|2.465678|0.066000|4.057693|5.334492|3.426066|3.038111|3.254633|4.152018|5.293878|4.513639|14.161052|6.964627|0.146177|5.289307|4.095931|5.871140|8.974363|17.758636|8.923041|5.661658|4.967932|5.674221|7.584196|4.896065|4.163336|4.370597|3.203885|0.054901|0.048796|0.051419|0.072387|0.133248|0.160815|0.122909|0.500000| |1.552070|2.999994|1.631650|2.659656|1.770066|0.053945|1.659073|0.045642|1.759822|0.045673|1.786057|0.045258|1.898663|0.051109|3.163496|3.917779|2.392941|2.184222|2.302315|2.736673|3.165963|2.887940|7.148308|4.073828|0.097897|3.469205|2.801842|4.330759|5.627732|8.911352|17.729256|8.912183|5.644434|4.958419|6.515873|3.646271|3.339998|3.495564|2.653384|0.044294|0.040110|0.042289|0.054192|0.085545|0.103420|0.090398|0.215227|0.500000| |1.349189|2.574354|1.398482|2.298351|1.500672|0.044789|1.414552|0.038634|1.495534|0.039214|1.540574|0.039698|1.631839|0.044807|2.722740|3.278313|2.002676|1.882407|2.012961|2.361648|2.597113|2.340048|5.646545|3.544981|0.091061|3.113807|2.511004|4.007121|4.932325|5.650499|8.913620|17.718611|8.938794|5.657882|7.488356|3.276906|2.885031|2.893183|2.307704|0.038631|0.035306|0.036577|0.047302|0.067382|0.088461|0.087419|0.124241|0.214217|0.500000| |1.359694|2.589625|1.396326|2.286224|1.494696|0.044109|1.397594|0.037693|1.475403|0.038595|1.552959|0.040333|1.666235|0.046647|2.768824|3.319189|2.066447|1.987444|2.180013|2.587247|2.747515|2.395854|5.919265|4.105179|0.112081|3.630512|2.863079|4.616350|5.623553|4.962294|5.642426|8.891712|17.687317|8.925397|12.795478|3.592936|2.904344|2.802446|2.302882|0.039189|0.035812|0.036441|0.049806|0.066951|0.096625|0.109506|0.107738|0.123977|0.215166|0.500000| |1.471366|2.809552|1.501667|2.440394|1.608011|0.047086|1.485584|0.039563|1.565633|0.040692|1.683331|0.043904|1.840188|0.052498|3.043095|3.653128|2.331469|2.297162|2.600609|3.142076|3.199639|2.686961|6.739475|5.153415|0.156198|4.642367|3.633694|5.887098|6.042763|4.436353|4.171106|4.987798|7.793016|9.968376|35.754930|4.320905|3.134920|2.931865|2.461245|0.042693|0.038899|0.038936|0.057120|0.072553|0.112080|0.152518|0.101128|0.094015|0.116938|0.231730|0.500000| |2.952547|5.692421|2.748772|4.216388|2.817960|0.080799|2.335638|0.059851|2.299010|0.056857|2.564578|0.067457|3.216734|0.095686|5.757979|6.165543|4.469421|6.091492|10.138386|7.922898|5.017757|4.189296|7.144537|4.017797|0.111464|4.934583|8.062368|18.531375|3.081626|2.714494|2.282903|2.142645|2.306526|2.752258|5.211730|35.337651|4.305099|4.102751|3.873737|0.092040|0.076841|0.072364|0.152856|0.094396|0.123257|0.124062|0.078015|0.058400|0.053196|0.059294|0.072633|0.500000| |2.404555|5.161084|3.158860|4.993233|4.124833|0.110782|4.301337|0.100318|5.951666|0.150753|9.753743|0.223028|7.360991|0.203843|8.688133|11.817057|4.992939|4.092941|3.280889|3.054498|3.405615|4.330984|5.281247|2.549336|0.073697|2.298294|2.496833|4.031804|2.252945|2.198717|1.946212|1.790783|1.817255|2.017459|3.554749|5.009935|35.744827|9.414383|7.040450|0.063672|0.065267|0.061964|0.111479|0.125455|0.060340|0.057963|0.065380|0.052302|0.045812|0.046861|0.051328|0.070258|0.500000| |2.665286|5.877628|3.763936|5.916490|5.309425|0.163210|6.021961|0.154466|9.903496|0.216924|7.805110|0.154193|6.103947|0.131516|8.746750|12.277012|4.810494|3.702412|3.008749|2.899521|3.376214|4.450966|5.390481|2.492331|0.068041|2.262587|2.389145|3.810838|2.271115|2.343261|2.084431|1.854974|1.815987|1.980172|3.356705|4.545229|15.106433|35.683775|7.974103|0.069111|0.069537|0.071418|0.098746|0.141376|0.062033|0.056081|0.072669|0.057739|0.047666|0.046186|0.048315|0.064568|0.172875|0.500000| |4.138968|8.793738|7.308278|15.700126|7.254489|0.147988|9.923799|0.231426|5.981828|0.156882|5.032944|0.151808|4.648018|0.112350|10.483824|6.617619|3.113015|3.043339|2.519394|2.220541|2.259543|2.607094|3.539437|1.765769|0.048542|1.737977|1.918925|3.276408|1.595977|1.597069|1.449556|1.334634|1.332315|1.444333|2.531851|4.244198|6.646139|7.982231|35.668182|0.094923|0.120205|0.110319|0.094935|0.070753|0.047942|0.044377|0.047878|0.039873|0.034769|0.034688|0.037034|0.059386|0.092978|0.105399|0.500000| 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