Version2.0 2020-08-09T05:24:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 29-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c2c(cc(c1Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)oc(=O)c4c2CCCC4 C12871253 RHF 6-31G(d) (6D,7F) c1c2c(cc(c1Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)oc(=O)c4c2CCCC4 C01[X(C19H21Cl1O8)] 141 C1 466 OC[C@H]1O[C@H](Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)[C@H]([C@H]([C@@H]1O)O)O OC[C@H]1O[C@H](Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)[C@H]([C@H]([C@@H]1O)O)O OC[C@H]1O[C@H](Oc2cc3OC(=O)C4=C(CCCC4)c3cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O InChIKey=LSGJJYGZIDASIJ-GJGATLCTSA-N InChI=1S/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17+,19+/m1/s1 InChI=1/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17+,19+/m1/s1 c1c2c(cc(c1Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)oc(=O)c4c2CCCC4 C01[X(C19H21Cl1O8)] 141 C01 466 OC[C@H]1O[C@H](Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)[C@H]([C@H]([C@@H]1O)O)O OC[C@H]1O[C@H](O[C]2[CH][C]3[C]([CH][C]2Cl)C2=C(C(=O)O3)CCCC2)[C@H]([C@H]([C@@H]1O)O)O OC[C@H]1O[C@H](O[C]2[CH][C]3OC(=O)C4=C(CCCC4)[C]3[CH][C]2Cl)[C@@H](O)[C@@H](O)[C@@H]1O InChIKey=LSGJJYGZIDASIJ-GJGATLCTSA-N InChI=1S/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17+,19+/m1/s1 InChI=1/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17+,19+/m1/s1 2922.3942503822 -1790.0907526 1-A 14662.7310 108 358 466 |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| -104.83310 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393.4820 423.2527 431.9293 441.1492 453.0749 468.5946 492.5491 512.9293 531.6820 550.4235 566.8451 576.9887 595.9028 619.8663 638.0349 680.3482 720.6221 738.4746 749.6480 775.4631 789.0493 798.9532 841.6315 863.6699 902.9185 918.0073 928.7438 936.7669 956.5629 976.4292 999.4450 1009.8163 1033.1873 1044.7135 1047.4090 1082.9974 1115.5195 1136.4300 1149.2864 1156.7929 1168.0052 1176.8073 1189.9171 1196.7911 1215.3489 1224.5134 1227.2350 1248.9890 1257.1259 1258.5368 1265.1064 1270.3042 1305.8219 1307.4818 1322.7293 1336.0674 1358.9111 1366.9553 1375.0399 1383.1774 1388.7269 1396.9184 1403.4061 1407.6512 1423.4243 1456.2590 1465.0952 1467.5615 1493.4288 1506.8597 1509.1473 1515.2845 1519.8462 1536.3201 1549.7168 1555.9745 1564.4726 1572.3675 1586.8578 1593.1382 1617.8839 1623.4966 1631.1785 1637.4146 1639.9388 1654.0817 1670.5846 1678.5288 1755.6636 1812.1359 1848.1102 2009.8563 3191.8536 3196.8133 3202.3826 3204.6181 3206.4072 3207.4863 3228.0027 3239.7188 3241.9862 3248.1127 3252.0866 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|2.473660|2.278768|2.455973|2.973809|3.424723|3.002038|25.607004|8.025269|5.072480|0.115627|7.787431|0.190414|13.592786|0.258497|8.120468|0.205554|5.159076|0.132029|8.270303|3.903836|5.625541|12.223534|73.516695| |2.734814|2.584913|2.890736|3.617205|4.032176|3.322737|26.186428|9.465645|7.935474|0.202483|13.635420|0.257470|8.033078|0.160529|6.533706|0.203488|5.455979|0.125816|11.718263|4.179072|6.178158|8.046424|12.181488|73.516695| |5.255227|8.003129|14.135227|8.206432|5.308443|4.661022|26.243703|7.170149|3.743251|0.109372|2.881064|0.076105|2.627225|0.075176|2.702589|0.070419|3.385366|0.098699|6.931083|3.291036|7.164467|4.299217|3.918273|4.634159|73.516695| |4.539756|6.793959|8.027919|5.300874|4.007060|3.820968|22.842488|5.670871|2.973513|0.086710|2.404694|0.064490|2.221261|0.063599|2.271703|0.059740|2.740541|0.079681|5.432237|2.706330|5.750597|3.691087|3.397202|3.929944|25.095168|36.858105| |3.542567|4.777396|5.561166|4.237392|3.309128|3.115060|19.507437|4.909681|2.653093|0.077286|2.186822|0.058241|2.037260|0.057706|2.114037|0.056285|2.528069|0.072362|4.950606|2.572824|5.485784|3.461663|3.152915|3.644523|15.553006|16.070460|73.516695| |5.120700|7.872846|6.862717|4.579473|3.795849|3.944522|23.898199|5.337888|2.715025|0.078715|2.250250|0.061696|2.084923|0.060458|2.082719|0.054465|2.447171|0.072071|4.783578|2.359534|4.846671|3.416946|3.222177|3.644536|14.021424|12.925688|14.388639|36.858105| |7.521772|12.994609|7.781178|5.085163|4.461465|5.037942|29.280867|6.029885|2.940449|0.084686|2.433109|0.067781|2.244076|0.066056|2.192519|0.056664|2.560982|0.076621|5.012941|2.392570|4.823683|3.586511|3.447593|3.858284|12.182611|7.795143|9.576299|14.229267|36.858105| |6.351377|7.413067|4.978692|3.810215|3.647274|4.356985|28.100699|5.189542|2.528374|0.072201|2.174085|0.061641|2.025819|0.059970|1.951107|0.050509|2.212329|0.066191|4.248118|2.058417|4.046089|3.235224|3.172111|3.459089|7.889798|4.944337|6.994315|7.646279|12.588266|36.858105| |4.235557|4.898597|3.829913|3.043556|2.868764|3.247295|22.031330|4.253008|2.131890|0.060714|1.864702|0.052481|1.759328|0.051656|1.716994|0.044831|1.930543|0.057271|3.655837|1.836423|3.615538|2.881467|2.793270|3.018426|6.626172|4.426303|6.737240|6.702109|7.505836|12.457401|36.858105| |3.640907|4.406980|3.715134|2.933571|2.677316|2.904547|19.542646|4.002794|2.059954|0.059494|1.794229|0.050083|1.679448|0.048638|1.656073|0.043704|1.867943|0.054581|3.574505|1.803068|3.570164|2.763541|2.671463|2.949424|6.886568|4.956258|7.886809|7.568887|6.639192|7.576040|12.490600|36.858105| |3.773299|4.947715|4.449638|3.364533|2.920904|3.047533|19.757918|4.312995|2.237638|0.064690|1.911493|0.052585|1.789227|0.051603|1.791956|0.047302|2.060729|0.060135|3.961666|2.016975|4.086033|2.978122|2.817199|3.145911|9.023026|7.558924|12.053401|12.607275|7.559301|6.387398|7.605262|12.477505|36.858105| |17.779143|8.868472|5.674608|4.955900|5.657162|9.047914|54.719368|7.609804|3.375379|0.094533|2.880120|0.084398|2.641963|0.080673|2.428407|0.061409|2.736257|0.083788|5.308381|2.397069|4.571628|3.959365|4.044925|4.358587|7.498390|3.907848|5.591784|4.640919|6.843339|7.150333|4.582205|3.729187|3.640170|0.500000| |4.957107|5.622265|8.950123|17.783497|8.890853|5.634611|31.420186|12.603000|6.993659|0.194620|4.491768|0.110861|3.956106|0.111291|4.173408|0.105728|5.952408|0.169285|14.318138|5.256156|11.357639|6.144812|5.464495|6.878351|13.409007|4.915966|7.441587|4.011689|4.162853|3.214029|2.685021|2.648327|3.073181|0.107681|0.500000| |2.482487|2.521798|2.950160|3.558225|3.428512|2.804257|20.240984|6.857442|4.258875|0.100802|3.910210|0.090257|4.602369|0.121380|7.052918|0.178600|8.958470|0.211723|10.299997|17.569105|16.440805|13.211695|6.807911|6.531946|5.087178|2.420800|4.120278|2.147275|2.180079|1.908107|1.719593|1.679515|1.863529|0.061282|0.115495|0.500000| |2.519233|2.598458|3.124382|3.845607|3.579477|2.846002|20.131791|7.161325|4.944688|0.121971|4.353712|0.097212|4.577842|0.112961|6.735402|0.202802|8.943926|0.175644|13.381541|17.527822|16.426489|9.857903|6.698033|7.820969|5.480078|2.564995|4.396449|2.227766|2.237091|1.931950|1.734768|1.722632|1.923768|0.061596|0.132020|0.299677|0.500000| |2.666004|2.883954|3.564626|4.147319|3.550353|2.875873|19.476510|6.406220|3.891536|0.099400|3.240185|0.077503|3.360509|0.091002|4.278104|0.113801|5.969316|0.154827|9.430179|9.820687|35.783246|7.126080|4.991543|5.471763|6.643208|3.097914|5.412104|2.591454|2.527759|2.133766|1.939193|1.935522|2.226078|0.064757|0.144347|0.223950|0.230729|0.500000| |2.279292|2.165678|2.371146|2.833268|3.082078|2.674412|21.606329|6.759554|4.108282|0.094097|4.830099|0.114197|7.611259|0.189925|9.934153|0.226883|5.966878|0.154694|7.882893|4.972887|6.693508|35.685914|14.372854|7.862510|3.883761|1.899642|3.174955|1.776735|1.869004|1.706523|1.525631|1.462019|1.561906|0.058026|0.083770|0.154352|0.126275|0.093384|0.500000| |2.481458|2.248821|2.379277|2.843434|3.339278|3.021444|26.909882|7.740073|4.655909|0.109164|7.071738|0.200419|9.787503|0.232260|5.973390|0.151950|4.320986|0.115167|7.231194|3.342926|5.010782|9.449754|35.753297|10.762692|3.765647|1.850857|3.041725|1.777426|1.917763|1.784614|1.567423|1.491224|1.558360|0.064141|0.079828|0.090784|0.089432|0.069929|0.168681|0.500000| |2.752013|2.608503|2.903861|3.581423|3.953540|3.307586|25.922039|8.857002|7.199693|0.214588|9.813272|0.232682|5.933707|0.131302|5.010143|0.152243|4.565858|0.108803|10.260726|3.668307|5.664671|6.602769|9.340352|35.753699|4.665093|2.235463|3.684463|2.078174|2.198378|1.972182|1.718347|1.689200|1.796094|0.068700|0.105173|0.089336|0.108061|0.079387|0.100742|0.137524|0.500000| |6.191113|6.559564|4.554630|3.626256|3.567574|4.338497|28.883966|5.135636|2.519529|0.072984|2.186174|0.062754|2.008090|0.059124|1.909544|0.049710|2.138498|0.063301|4.155817|1.972361|3.817622|3.143347|3.162000|3.493188|7.123019|4.325216|6.269427|6.123907|8.966689|17.499941|8.816837|6.572366|5.324123|0.204175|0.085104|0.050678|0.051882|0.055863|0.046337|0.049725|0.055851|0.500000| |6.863423|6.948888|4.685486|3.754615|3.746135|4.663563|30.914968|5.360574|2.552061|0.071513|2.214858|0.063142|2.091583|0.062795|1.999895|0.051279|2.256098|0.068496|4.263346|2.078298|4.058696|3.344669|3.274927|3.479641|7.148511|4.236531|6.114259|5.841221|8.933083|17.555025|8.857018|5.536688|4.927139|0.237099|0.087428|0.053922|0.053664|0.059078|0.049057|0.051389|0.054664|0.304163|0.500000| |3.746374|4.052252|3.235479|2.675162|2.586472|2.954113|20.896067|3.912081|1.967985|0.056001|1.749351|0.049612|1.653618|0.048544|1.602397|0.041942|1.776649|0.052535|3.350218|1.684529|3.272329|2.699575|2.651058|2.841601|5.529073|3.559050|5.577546|4.908281|5.516559|8.867440|17.551429|8.793398|5.510573|0.116502|0.066060|0.044070|0.044367|0.048816|0.039964|0.041548|0.045008|0.220616|0.207944|0.500000| |3.945823|4.549660|3.676805|2.954245|2.773341|3.096807|21.108854|4.143146|2.072676|0.058279|1.816814|0.050809|1.738173|0.051254|1.710556|0.044497|1.928928|0.057653|3.598543|1.849633|3.666889|2.898998|2.760476|2.935120|6.447328|4.295050|6.657749|6.158789|6.545671|8.860234|17.521331|8.877035|6.990746|0.116456|0.073122|0.048437|0.048215|0.054823|0.042540|0.042897|0.046064|0.174254|0.221433|0.303240|0.500000| |3.616418|4.289309|3.624251|2.898439|2.668103|2.903860|19.680024|4.002105|2.074622|0.060678|1.811624|0.050858|1.675876|0.048278|1.640735|0.043511|1.839392|0.053306|3.561391|1.764434|3.459397|2.717951|2.672263|2.993296|6.622771|4.611780|7.343828|6.614271|6.129891|6.955076|8.869843|17.510695|8.850601|0.103399|0.072594|0.045470|0.047173|0.051984|0.040073|0.041555|0.048001|0.195694|0.140324|0.210796|0.173918|0.500000| |3.034031|3.544809|3.101781|2.533693|2.331069|2.501730|17.268520|3.557718|1.848613|0.053151|1.630066|0.045436|1.537541|0.044412|1.522378|0.040331|1.703518|0.049610|3.228963|1.658568|3.270196|2.559224|2.466480|2.699084|5.809624|4.090277|6.896814|5.533179|4.870936|5.503497|8.814954|17.553031|8.849314|0.086629|0.064685|0.043232|0.044160|0.049649|0.037735|0.038243|0.042867|0.137748|0.123681|0.213280|0.211370|0.303140|0.500000| |3.401041|4.333001|4.020064|3.128206|2.723093|2.811707|18.479502|4.077111|2.117503|0.060393|1.820432|0.049806|1.728810|0.049980|1.747740|0.046053|2.011338|0.058983|3.800326|1.993163|4.068577|2.936435|2.729717|2.997339|8.234693|6.644526|11.508135|8.942497|6.083161|5.349968|6.616700|8.820028|17.515849|0.091232|0.080695|0.051592|0.052544|0.062093|0.042719|0.041826|0.047183|0.121772|0.124447|0.138193|0.197760|0.174001|0.219502|0.500000| |3.322056|4.256623|4.063771|3.163182|2.723883|2.777517|18.200396|4.084526|2.164796|0.063255|1.853635|0.050792|1.724922|0.049240|1.736315|0.046265|1.991155|0.057318|3.857208|1.967694|3.977373|2.874045|2.726877|3.090762|8.581564|7.197259|13.168499|8.967787|5.798361|4.909649|5.532051|8.805835|17.587052|0.088143|0.082201|0.050351|0.052744|0.060744|0.041933|0.041802|0.049273|0.123241|0.109387|0.123286|0.140721|0.218858|0.206434|0.305674|0.500000| 1788.074830 -10062.057183 3761.652719 -200.155603 -4712.485238 2922.394461 -1790.090778 2.001127 3D63200000000010 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