Version2.0 2020-08-08T03:48:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1NC(=O)[C@H](C)Nc2ccc3c(c2)OCO3)S(=O)(=O)N(C)C C08190265 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1NC(=O)[C@H](C)Nc2ccc3c(c2)OCO3)S(=O)(=O)N(C)C C01[X(C19H23N3O5S1)] 147 C1 470 C[C@@H](C(=O)Nc1cc(ccc1C)S(=O)(=O)N(C)C)Nc1ccc2c(c1)OCO2 C[C@@H](C(=O)Nc1cc(ccc1C)S(=O)(=O)N(C)C)Nc1ccc2c(c1)OCO2 C[C@H](Nc1ccc2OCOc2c1)C(=O)Nc3cc(ccc3C)[S](=O)(=O)N(C)C InChIKey=VFCHESTUDGEDLG-ZDUSSCGKSA-N InChI=1S/C19H23N3O5S/c1-12-5-7-15(28(24,25)22(3)4)10-16(12)21-19(23)13(2)20-14-6-8-17-18(9-14)27-11-26-17/h5-10,13,20H,11H2,1-4H3,(H,21,23)/t13-/m0/s1 InChI=1/C19H23N3O5S/c1-12-5-7-15(28(24,25)22(3)4)10-16(12)21-19(23)13(2)20-14-6-8-17-18(9-14)27-11-26-17/h5-10,13,20H,11H2,1-4H3,(H,21,23)/t13-/m0/s1/f/h21H Cc1ccc(cc1NC(=O)[C@H](C)Nc2ccc3c(c2)OCO3)S(=O)(=O)N(C)C C01[X(C19H23N3O5S1)] 147 C01 470 C[C@@H](C(=O)Nc1cc(ccc1C)S(=O)(=O)N(C)C)Nc1ccc2c(c1)OCO2 C[C@@H](C(=O)N[C]1[CH][C]([CH][CH][C]1C)S(=O)(=O)N(C)C)N[C]1[CH][CH][C]2[C]([CH]1)OCO2 C[C]1[CH][CH][C]([CH][C]1NC(=O)[C@H](C)N[C]2[CH][CH][C]3OCO[C]3[CH]2)[S](=O)(=O)N(C)C InChIKey=VFCHESTUDGEDLG-ZDUSSCGKSA-N InChI=1S/C19H23N3O5S/c1-12-5-7-15(28(24,25)22(3)4)10-16(12)21-19(23)13(2)20-14-6-8-17-18(9-14)27-11-26-17/h5-10,13,20H,11H2,1-4H3,(H,21,23)/t13-/m0/s1 InChI=1/C19H23N3O5S/c1-12-5-7-15(28(24,25)22(3)4)10-16(12)21-19(23)13(2)20-14-6-8-17-18(9-14)27-11-26-17/h5-10,13,20H,11H2,1-4H3,(H,21,23)/t13-/m0/s1/f/h21H 2759.9039135004 -1667.9714995 1-A 18492.5607 107 363 470 |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| -92.20001 -20.60324 -20.59673 -20.55559 -20.54538 -20.54468 -15.61977 -15.59754 -15.56728 -11.37574 -11.34799 -11.30030 -11.29816 -11.29361 -11.28408 -11.28084 -11.27367 -11.27193 -11.26406 -11.26175 -11.26095 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|2.528279|2.507728|2.141304|2.048913|2.248121|2.686806|2.897184|4.978793|4.378175|6.888120|6.436239|0.198076|5.352606|10.619171|13.729640|36.858105| |2.146156|2.131952|1.863526|1.800019|1.962131|2.285957|2.414117|3.963044|3.339116|5.454643|4.373898|0.133084|3.876128|6.961120|7.820824|13.562796|36.858105| |1.941165|1.957910|1.737579|1.702092|1.866664|2.151112|2.219155|3.551146|3.017649|5.141417|3.732277|0.108631|3.275457|6.242715|6.893313|8.049224|14.020561|36.858105| |1.979062|2.027831|1.803538|1.783905|1.979966|2.291893|2.329249|3.711352|3.258766|5.760911|3.937307|0.109442|3.341270|7.148782|8.031386|6.989255|7.985813|13.770695|36.858105| |2.248392|2.324150|2.038172|2.013071|2.260296|2.674100|2.727923|4.449784|4.131463|7.420331|5.120455|0.135116|4.083404|10.824207|13.488850|7.875441|6.762357|7.908089|13.992850|36.858105| |1.751554|1.803276|1.631070|1.628555|1.802039|2.045519|2.047108|3.168705|2.719516|4.914435|3.117764|0.086183|2.723313|5.366481|5.186116|4.688603|5.422380|8.547529|14.077922|7.800273|73.516695| |1.623287|1.658054|1.507317|1.500698|1.645297|1.849812|1.859030|2.857827|2.384459|4.226040|2.730494|0.077465|2.439046|4.448957|4.208195|4.222993|5.372158|8.616775|8.610601|5.374892|24.000685|36.858105| |1.706616|1.721482|1.550560|1.527012|1.663742|1.882842|1.923774|3.001929|2.488604|4.294954|2.945064|0.085324|2.660877|4.718931|4.635245|5.163954|7.710091|13.944328|8.512303|5.385935|14.924510|13.573670|73.516695| |3.140792|4.181762|4.732811|6.943610|10.731472|6.970015|4.733865|5.029983|3.419850|6.636986|2.705846|0.073318|2.384643|3.426220|2.219516|2.022884|1.805255|1.753576|1.876527|2.113934|3.097839|1.592494|2.818062|388.023441| |2.867483|3.684887|3.863553|5.006610|7.358357|6.429136|4.401112|5.005257|3.498336|6.787387|2.808475|0.077496|2.399069|3.611308|2.376043|2.158818|1.935788|1.892198|2.032835|2.284541|3.359858|1.726008|3.039267|94.793888|73.516695| |2.870889|3.686483|4.439784|6.534953|7.376359|4.967489|3.836738|4.160659|2.794347|5.264273|2.296922|0.062782|2.081735|2.907655|1.915012|1.775910|1.605050|1.558124|1.649030|1.828161|2.744011|1.427130|2.531037|94.745443|13.599900|73.516695| |2.845572|3.631131|3.983175|5.286337|6.942385|5.491680|4.071133|4.550862|3.277280|6.701080|2.610331|0.068829|2.323753|3.408257|2.193780|1.964314|1.755747|1.727054|1.876337|2.127530|3.125825|1.589212|2.781787|82.643769|13.724764|13.712308|53.358707| |2.775149|3.458115|3.530308|4.286144|5.653815|5.397343|4.079669|4.823664|3.697677|8.070813|2.913033|0.075338|2.533698|3.919995|2.492068|2.173219|1.928744|1.916052|2.123500|2.450981|3.534483|1.766124|3.063301|51.021025|11.717549|8.884314|17.760280|36.858105| |2.795158|3.484566|3.979711|5.167102|5.710562|4.482350|3.647439|4.083494|2.913751|5.846727|2.367051|0.061947|2.180289|3.078761|1.983534|1.791552|1.607006|1.576889|1.702620|1.918391|2.845981|1.453828|2.552745|51.148829|8.896383|11.678843|17.796662|7.737418|36.858105| |17.516503|8.808341|5.959679|4.314907|3.962058|4.534869|6.548874|8.770501|4.560125|6.681063|4.027689|0.112972|4.286659|4.224755|2.660885|2.639837|2.242715|2.000695|2.009809|2.262307|3.145681|1.654423|3.123273|20.646128|4.859977|4.745203|3.522068|2.535883|2.497322|0.500000| |17.562106|8.843060|5.819757|4.271093|3.977273|4.612489|6.784550|9.323814|5.239411|7.836942|4.451677|0.114085|5.075626|4.681151|2.825283|2.708578|2.267186|2.043474|2.092300|2.402646|3.270073|1.692772|3.170322|20.754540|4.788752|4.678576|3.735529|2.755887|2.706986|0.301753|0.500000| |17.602223|8.874006|7.309040|4.779288|3.989201|4.177337|5.570351|6.584604|3.769845|5.973970|3.256483|0.087475|3.500352|3.623957|2.285778|2.222815|1.922316|1.753223|1.783482|2.001400|2.838418|1.488292|2.772410|20.775719|4.664529|4.911407|3.635127|2.555481|2.697799|0.302855|0.301582|0.500000| |7.049926|8.939314|17.721259|8.959722|5.674722|4.964388|5.657825|5.690567|3.352281|5.685489|2.765074|0.074710|2.749036|3.218291|2.052475|1.959311|1.722719|1.606543|1.656386|1.852155|2.678043|1.401436|2.567473|27.819288|5.769943|6.920308|4.638639|3.020542|3.538842|0.156435|0.150214|0.225953|0.500000| |4.090536|5.616515|8.897522|17.761562|8.921546|5.640741|4.947857|4.922022|3.091755|5.590936|2.504242|0.067826|2.357491|3.042198|1.962280|1.839636|1.637817|1.559292|1.631454|1.821114|2.674665|1.393513|2.510860|47.084102|8.238888|13.440952|7.008522|3.962193|5.390767|0.100211|0.098746|0.113644|0.215246|0.500000| |4.086264|5.630473|4.970934|5.641920|8.919083|17.800498|8.938759|9.806936|6.688025|13.132569|4.499951|0.120920|3.574292|5.398856|3.286083|2.899321|2.460883|2.338956|2.528039|2.984240|4.000582|2.014977|3.617909|47.313889|12.958796|8.128750|7.471751|5.950342|4.212708|0.106770|0.108783|0.096092|0.107837|0.124209|0.500000| |7.057461|7.078480|4.732547|4.029974|4.338976|5.939855|9.202758|26.078661|9.419166|10.877500|7.591378|0.221114|6.676895|6.665369|3.916954|3.774820|3.000570|2.624088|2.671020|3.136187|4.034527|2.078050|3.943911|22.887610|5.728662|4.905603|3.931063|3.003770|2.634489|0.217578|0.198953|0.140253|0.111239|0.091515|0.152432|0.500000| |5.110813|4.345411|3.305804|2.863135|2.970294|3.647206|4.715055|9.151389|6.729881|8.768823|8.679459|0.213259|17.544068|7.608615|4.439516|4.446527|3.400916|2.875796|2.875659|3.382603|4.262862|2.192484|4.256648|17.061246|4.241286|3.766730|3.123129|2.441552|2.169712|0.149994|0.175125|0.114627|0.084006|0.068760|0.098069|0.223304|0.500000| |3.494992|3.195466|2.597716|2.356093|2.491671|2.998581|3.544160|6.430389|5.510750|7.921885|8.831348|0.209253|17.600214|9.702998|5.992280|6.222103|4.436847|3.615997|3.574245|4.255346|5.107234|2.599361|5.162819|15.061053|3.820308|3.327204|2.817700|2.252166|1.948520|0.100420|0.112919|0.083418|0.066572|0.057863|0.084385|0.141531|0.301451|0.500000| |4.142489|3.815970|3.034825|2.721467|2.874550|3.498450|4.249968|7.688977|6.974323|10.276324|8.809090|0.173422|17.574850|9.444950|4.963077|4.451518|3.390057|2.989143|3.132858|3.850651|4.641679|2.312843|4.395916|16.961098|4.196550|3.701898|3.241632|2.619604|2.267360|0.110989|0.143610|0.097305|0.076856|0.065956|0.096445|0.154719|0.300050|0.302205|0.500000| |3.030447|3.219801|2.712167|2.655811|3.056079|3.847655|4.015271|6.990075|8.054811|15.857270|9.337548|0.191114|6.080044|26.023237|9.404548|5.796766|4.276256|4.096973|4.940954|7.597247|6.923837|3.155109|5.713297|19.341170|5.117225|4.036573|3.762827|3.283901|2.468980|0.082211|0.092415|0.072520|0.066572|0.064753|0.121053|0.126055|0.130787|0.150123|0.166903|0.500000| |2.779864|2.692702|2.263717|2.128941|2.308487|2.770864|3.079112|5.421765|4.594796|6.860329|7.110955|0.238496|6.350453|9.602433|8.895863|17.758794|8.940487|5.722209|5.015646|5.607602|6.597837|3.452134|7.392660|14.477166|3.823330|3.194099|2.659826|2.131375|1.793236|0.082143|0.083067|0.067322|0.057694|0.052836|0.081454|0.119135|0.149913|0.216549|0.136101|0.144579|0.500000| |2.058864|2.021155|1.774819|1.705593|1.838965|2.119745|2.251431|3.653994|2.974334|4.814780|3.803213|0.117843|3.524649|5.639102|5.591568|8.818190|17.738914|8.958400|5.657676|4.895963|7.776821|4.651018|12.084991|12.017944|3.207568|2.699488|2.221445|1.769437|1.502778|0.060389|0.060034|0.051579|0.045930|0.043302|0.062610|0.078210|0.088949|0.112908|0.085369|0.097954|0.215329|0.500000| |2.219995|2.329840|2.061911|2.060097|2.333585|2.748245|2.747819|4.383729|4.125986|7.890806|4.731087|0.119890|3.794106|9.862794|8.767529|5.603674|4.895862|5.631303|8.956832|17.735593|12.272884|4.674761|7.762856|15.730922|4.249491|3.373857|3.092868|2.677415|2.041252|0.061126|0.065933|0.055092|0.051870|0.051861|0.086042|0.083657|0.087901|0.105865|0.103516|0.227923|0.123116|0.106581|0.500000| |1.580570|1.626824|1.487719|1.491231|1.641066|1.837126|1.827143|2.782653|2.296679|4.080499|2.577417|0.074018|2.276396|4.110510|3.780452|3.790265|4.677579|6.727647|6.726894|4.684266|16.575264|17.578360|16.562735|11.406834|3.120694|2.558903|2.166953|1.763637|1.447860|0.044827|0.045401|0.040303|0.038383|0.038566|0.055861|0.056135|0.057523|0.066419|0.059781|0.081937|0.088078|0.115985|0.116709|0.500000| |1.509288|1.534737|1.403538|1.396453|1.520237|1.692955|1.703163|2.593405|2.146962|3.822313|2.433032|0.068273|2.225637|3.911841|3.561064|3.568950|4.395129|6.282681|6.291532|4.407674|16.595339|17.669692|16.612096|10.496769|2.821874|2.367698|2.017291|1.641145|1.366956|0.042594|0.043776|0.038694|0.036445|0.036196|0.050812|0.052399|0.055875|0.066025|0.059335|0.077553|0.083588|0.110292|0.111178|0.297153|0.500000| |2.452947|2.951796|3.024560|3.565903|4.355136|4.155548|3.363060|4.100916|3.184536|6.866620|2.606483|0.067254|2.308927|3.582707|2.311970|2.018157|1.811688|1.818423|2.024092|2.315067|3.416865|1.706084|2.934027|38.328961|8.942677|7.526571|12.565357|17.603373|7.196405|0.062478|0.068326|0.063645|0.074007|0.094517|0.124413|0.072439|0.061478|0.057768|0.066903|0.083276|0.054637|0.046216|0.070880|0.047281|0.044372|0.500000| |3.123548|3.927109|3.870848|4.527946|5.947611|6.172766|4.760586|5.630533|4.423932|10.215048|3.343036|0.084208|2.899309|4.463320|2.746382|2.362401|2.061218|2.031818|2.260549|2.659605|3.710905|1.839200|3.210807|43.788407|9.874829|7.838907|12.190247|17.523071|6.792046|0.077964|0.087774|0.078728|0.090583|0.111495|0.185992|0.094605|0.077023|0.070349|0.084586|0.105496|0.064599|0.052240|0.081000|0.050537|0.047390|0.299994|0.500000| |2.653660|3.278323|3.273053|3.915069|5.278346|5.344537|3.976857|4.849306|3.769711|8.194342|3.000290|0.078771|2.540330|4.089718|2.635310|2.287946|2.037531|2.036443|2.269402|2.618319|3.782216|1.885260|3.252622|48.959033|13.897781|8.389795|12.422200|17.678656|5.644829|0.068760|0.072923|0.067248|0.077794|0.099858|0.179334|0.084262|0.067587|0.063132|0.071709|0.095686|0.061787|0.051699|0.079654|0.052721|0.048312|0.301838|0.299139|0.500000| |2.686927|3.321685|3.945499|5.240181|5.365623|4.051047|3.362159|3.751155|2.621562|5.109511|2.165947|0.057424|2.013130|2.796249|1.822727|1.668415|1.506753|1.474476|1.577303|1.758515|2.643000|1.362477|2.400029|49.159829|8.386555|13.869595|12.427968|5.640812|17.673292|0.067179|0.071057|0.073284|0.100111|0.166586|0.104010|0.068490|0.056244|0.050297|0.057662|0.061430|0.046613|0.039415|0.051481|0.037799|0.035651|0.147030|0.139428|0.127284|0.500000| |3.153712|3.967400|4.562452|5.754283|6.012844|4.806847|4.056675|4.461130|3.159651|6.343909|2.530902|0.065393|2.363973|3.251356|2.063219|1.860483|1.654014|1.611990|1.738109|1.972662|2.883146|1.469328|2.594767|43.826398|7.865797|9.788295|12.214469|6.812514|17.505229|0.076343|0.085535|0.084803|0.112065|0.160435|0.120384|0.079255|0.065623|0.058087|0.069142|0.072295|0.052052|0.042943|0.058182|0.040388|0.038389|0.171829|0.195622|0.139666|0.298703|0.500000| |2.465056|2.966036|3.280744|4.005820|4.377819|3.703937|3.114615|3.628950|2.655170|5.370714|2.203865|0.057472|2.039200|2.923331|1.899471|1.709827|1.544602|1.528813|1.659420|1.862284|2.799386|1.427217|2.488544|38.376152|7.523380|8.945707|12.564505|7.180608|17.604056|0.061729|0.067351|0.066313|0.082904|0.115192|0.100077|0.065604|0.055838|0.051110|0.059262|0.065426|0.047200|0.040071|0.055473|0.039466|0.037447|0.222639|0.170865|0.147012|0.301836|0.300288|0.500000| 1665.777923 -9438.589074 3538.386807 -193.451295 -4427.875638 2759.904112 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