Version2.4 2021-05-18T15:45:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc2c1cc(c(=O)o2)C(=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O C65356748 RHF 6-31G(d) (6D,7F) c1cc(cc2c1cc(c(=O)o2)C(=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O C01[X(C16H12O11)] 111 C1 429 O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)oc(=O)c(c3)C(=O)[O-])O[C@@H]([C@H]1O)C(=O)[O-] O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)oc(=O)c(c3)C(=O)[O-])O[C@@H]([C@H]1O)C(=O)[O-] O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C([O-])=O)Oc2ccc3C=C(C([O-])=O)C(=O)Oc3c2 InChIKey=FYKJWPNWCJGLBP-DKQGBHPVSA-L InChI=1S/C16H14O11/c17-9-10(18)12(14(22)23)27-16(11(9)19)25-6-2-1-5-3-7(13(20)21)15(24)26-8(5)4-6/h1-4,9-12,16-19H,(H,20,21)(H,22,23)/p-2/t9-,10-,11+,12-,16+/m0/s1 InChI=1/C16H14O11/c17-9-10(18)12(14(22)23)27-16(11(9)19)25-6-2-1-5-3-7(13(20)21)15(24)26-8(5)4-6/h1-4,9-12,16-19H,(H,20,21)(H,22,23)/p-2/t9-,10-,11+,12-,16+/m0/s1/fC16H12O11/q-2 c1cc(cc2c1cc(c(=O)o2)C(=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O C01[X(C16H12O11)] 111 C01 429 O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)oc(=O)c(c3)C(=O)[O-])O[C@@H]([C@H]1O)C(=O)[O-] O[C@@H]1[C@@H](O)[C@H](O[C]2[CH][CH][C]3[C]([CH]2)OC(=O)C(=C3)[C]([O])=O)O[C@@H]([C@H]1O)[C]([O])=O [O]C(=O)[C@H]1O[C@@H](O[C]2[CH][CH][C]3C=C(C([O])=O)C(=O)O[C]3[CH]2)[C@H](O)[C@@H](O)[C@@H]1O InChIKey=NMXZOHNDISGJHH-DKQGBHPVSA-N InChI=1S/C16H12O11/c17-9-10(18)12(14(22)23)27-16(11(9)19)25-6-2-1-5-3-7(13(20)21)15(24)26-8(5)4-6/h1-4,9-12,16-19H/t9-,10-,11+,12-,16+/m0/s1 InChI=1/C16H12O11/c17-9-10(18)12(14(22)23)27-16(11(9)19)25-6-2-1-5-3-7(13(20)21)15(24)26-8(5)4-6/h1-4,9-12,16-19H/t9-,10-,11+,12-,16+/m0/s1 2433.9360952247 -1436.3981925 1-A 15499.2293 99 330 429 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0.321134 0.322079 0.246288 -1436.098453 -1436.077058 -1436.076114 -1436.151905 2.542043D-04 MUNgauss RevisionA2.1 retrievium 18-May-2021 DUDE c1cc(cc2c1cc(c(=O)o2)C(=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O C65356748 RHF 6-31G(d) (6D,10F) C1 380.037961 |X|Y|Z| 44.993982 16.065811 114.962827 43.638671 17 6 8 14 3 |36.858105| |13.790566|36.858105| |7.992386|13.665223|36.858105| |6.896946|7.882967|13.775272|36.858105| |7.999507|6.862564|7.980513|13.758808|36.858105| |13.666800|7.844836|6.841510|7.878078|13.738849|36.858105| |7.538930|5.030128|4.499707|5.131201|7.874741|13.121830|36.858105| |5.092268|3.906131|3.779737|4.544741|6.784398|7.777828|14.268305|36.858105| |4.511855|3.773996|3.973055|5.230734|7.903138|6.730003|7.878738|12.881435|36.858105| |3.536907|3.098940|3.309039|4.235562|5.563129|4.762921|5.391346|7.945450|16.106726|73.516695| |5.257575|4.622262|5.288947|8.144318|14.154997|8.026631|6.972634|7.839834|13.808506|15.620422|73.516695| |3.794985|3.040451|2.906644|3.317620|4.369830|4.928057|7.628019|12.235640|7.161376|11.007359|8.738523|36.858105| |3.709365|2.941724|2.725652|2.992432|3.810793|4.524942|6.894282|8.133563|5.195638|8.097710|7.112816|15.452751|73.516695| |3.187326|2.665722|2.615724|3.007838|3.816667|4.015420|5.442076|8.073561|6.471248|11.442003|7.966082|15.570016|15.175375|73.516695| |5.209925|7.860215|13.957927|8.170903|5.284694|4.593358|3.405371|2.999940|3.195510|4.962719|7.251837|2.417896|4.056896|3.958476|73.516695| |4.446109|6.450043|7.980484|5.424683|4.062488|3.788282|2.945961|2.596533|2.701241|4.268556|5.829975|2.153388|3.687818|3.518188|24.299844|36.858105| |4.591946|6.404172|7.434277|5.345415|4.147825|3.921048|3.055276|2.681532|2.778086|4.384102|5.953167|2.216702|3.823460|3.587386|16.687412|17.485255|0.500000| |3.317537|4.307655|5.267388|4.253771|3.288913|2.998915|2.444184|2.229152|2.360657|3.835886|5.018441|1.888538|3.220520|3.140727|14.492861|12.480834|0.245389|36.858105| |3.136921|4.024892|4.897626|4.029740|3.136133|2.854673|2.345790|2.151394|2.279889|3.717042|4.831732|1.833678|3.113730|3.074124|13.392115|8.966274|0.174533|17.528224|0.500000| |2.842088|3.541800|3.936521|3.273364|2.696808|2.549573|2.141497|1.956631|2.036174|3.339333|4.193295|1.692575|2.925500|2.814988|9.222216|7.684509|0.190950|12.561294|0.247787|36.858105| |2.836319|3.474303|3.803738|3.213640|2.687916|2.555022|2.157325|1.972046|2.048880|3.365892|4.195242|1.707102|2.964268|2.826356|8.430321|6.913824|0.203388|8.960693|0.175050|17.490298|0.500000| |2.866712|3.584122|3.717186|3.010860|2.548767|2.493811|2.106949|1.899162|1.933405|3.148901|3.924141|1.657151|2.892934|2.744888|8.286687|6.739805|0.163864|7.625341|0.190171|12.508513|0.248352|36.858105| |2.741369|3.407695|3.557284|2.906562|2.461282|2.399582|2.036177|1.843110|1.878640|3.065911|3.809664|1.614407|2.807632|2.690524|7.992138|5.937313|0.136156|6.906592|0.203674|8.936504|0.175085|17.475824|0.500000| |3.541848|4.621654|4.469158|3.414202|2.906849|2.932236|2.428888|2.134384|2.134356|3.416914|4.340481|1.844168|3.242786|3.013250|9.531312|8.169198|0.204870|6.600923|0.160453|7.585129|0.190825|12.459831|0.248311|36.858105| |3.598125|4.584670|4.364234|3.395018|2.934593|2.984392|2.482261|2.176714|2.169659|3.473707|4.388661|1.879700|3.325757|3.051387|8.829326|7.469938|0.228566|5.913375|0.135332|6.940539|0.206866|8.888819|0.174668|17.438893|0.500000| |4.377390|6.343130|6.370182|4.405150|3.565546|3.538733|2.809815|2.439311|2.459122|3.878589|5.141329|2.060264|3.577699|3.357772|14.914951|13.834039|0.260360|7.953224|0.199715|6.748169|0.162894|8.020347|0.203019|13.487157|0.257853|73.516695| |3.273390|4.040199|3.658672|2.893235|2.574441|2.683473|2.283854|1.998135|1.956342|3.135520|3.886217|1.758541|3.129205|2.872920|7.195124|5.153063|0.133411|4.381196|0.116141|4.861403|0.125712|7.383473|0.188426|12.255553|0.247429|13.834011|36.858105| |3.682007|4.509685|3.833405|3.004903|2.725722|2.922927|2.484175|2.137683|2.057987|3.265903|4.065700|1.880926|3.364685|3.053725|7.149124|4.746451|0.122873|3.845903|0.104042|3.940660|0.102971|5.263805|0.142441|8.024050|0.183854|12.607691|15.669391|73.516695| |2.705554|3.204781|2.983813|2.457577|2.213715|2.289379|1.993741|1.771882|1.740316|2.822895|3.417488|1.581581|2.821437|2.601950|5.858872|4.092650|0.108456|3.792590|0.101345|4.486877|0.117607|6.860841|0.177077|8.129889|0.190827|9.634245|15.253824|15.191025|73.516695| |2.456776|2.939489|2.979966|2.509122|2.190181|2.165779|1.874555|1.703399|1.724097|2.834165|3.435827|1.508949|2.653982|2.505455|6.253649|4.658493|0.124142|5.155523|0.130637|8.112981|0.207316|13.635096|0.258165|7.816463|0.197686|9.332579|6.316421|8.029120|12.909706|73.516695| |2.381286|2.859380|3.179746|2.779477|2.333242|2.190502|1.880318|1.747386|1.830571|3.046458|3.728140|1.531236|2.639632|2.574575|7.173546|5.122436|0.129442|7.956407|0.203227|13.563527|0.258773|7.927824|0.202611|5.084386|0.130338|8.307862|3.825304|5.675798|6.669859|12.174235|73.516695| |3.098049|3.833270|4.868118|4.348669|3.342710|2.935926|2.418811|2.255600|2.452566|4.043806|5.263213|1.905118|3.219186|3.188699|12.165238|7.919454|0.201665|13.592599|0.257436|7.976906|0.205884|5.115103|0.130010|4.615522|0.125573|9.376027|3.373077|5.434438|5.369114|7.165692|11.818818|73.516695| |17.704446|8.968574|5.670951|4.963446|5.677713|8.934594|6.900751|4.659675|3.911539|5.602311|7.529525|3.716605|6.777044|5.486816|7.461634|3.820241|0.109992|2.933502|0.077444|2.606336|0.072549|2.695519|0.071661|3.354850|0.095231|7.033508|3.250898|6.681956|4.805829|4.191201|3.915285|4.826292|0.500000| |8.879828|17.755698|8.880752|5.626408|4.950037|5.597992|4.081106|3.262675|3.122232|4.695850|6.520565|2.660904|4.665139|4.190717|12.612752|6.850531|0.183423|4.457059|0.115898|3.810809|0.102782|4.087567|0.107462|5.713162|0.153508|14.331286|5.127657|10.722617|6.838499|5.879049|5.360440|6.662320|0.214812|0.500000| |4.966862|5.617877|8.902883|17.748312|8.919985|5.625657|4.182476|3.969315|4.828619|7.411579|13.197689|3.010137|4.785482|5.000373|13.287213|5.065551|0.136219|4.347738|0.115828|3.279419|0.088903|2.918313|0.078816|3.167951|0.087007|7.096941|2.661775|4.809529|4.095990|4.340826|5.074395|8.439100|0.107743|0.123794|0.500000| |6.823542|4.573365|3.895221|4.145840|5.613546|8.698357|17.733314|9.225391|5.617586|7.637784|8.897432|7.252862|14.012486|9.023769|5.418927|2.720910|0.078466|2.264857|0.060472|2.023691|0.056720|2.023770|0.054331|2.348903|0.066847|4.742509|2.259714|4.422306|3.519996|3.233841|3.164160|3.932331|0.204094|0.108502|0.096012|0.500000| |2.455289|2.914720|2.868079|2.405484|2.129661|2.140138|1.862726|1.682731|1.684675|2.761079|3.331465|1.498395|2.650996|2.481963|5.860138|4.252851|0.113655|4.382442|0.113990|6.041368|0.157894|10.147208|0.225485|7.865307|0.195214|9.047959|7.728771|9.219408|19.086802|35.009466|9.156238|6.173597|0.066451|0.092839|0.064222|0.050668|0.500000| |2.221157|2.631718|2.843748|2.492451|2.135065|2.034469|1.765350|1.639315|1.701800|2.837169|3.423745|1.449193|2.513505|2.435911|6.192341|4.379264|0.113797|5.976222|0.155517|10.038767|0.225576|7.906632|0.199187|4.915855|0.127311|7.537674|3.870248|5.631423|7.077427|14.778587|35.664881|9.019855|0.057855|0.077989|0.070260|0.046816|0.164552|0.500000| |3.332898|4.123785|5.599443|5.217547|3.820710|3.229040|2.623032|2.459546|2.726306|4.480066|6.009958|2.048445|3.422569|3.435885|14.263644|7.600065|0.189671|9.970708|0.229320|5.949020|0.154512|4.338262|0.114064|4.154461|0.112356|8.919661|3.145534|5.226170|4.946639|6.145253|9.085403|35.712517|0.079445|0.107784|0.167679|0.065615|0.085273|0.114093|0.500000| 1434.195682 -8290.786021 3165.253020 -178.997163 -3870.334481 2433.936270 -1436.398210 2.001536 3D30680000000000 44514C1459F542FD 43D6979D3193EF01 4160D16D80000001 400FFFFFFFFFFFFC 42B5E57458057401