Version2.0 2020-08-10T01:32:13Z 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 Cc1cc([nH]c(=O)c1CNC(=O)NC[C@H](COc2ccc3c(c2)OCO3)O)C C67590756 RHF 6-31G(d) (6D,7F) Cc1cc([nH]c(=O)c1CNC(=O)NC[C@H](COc2ccc3c(c2)OCO3)O)C C01[X(C19H23N3O6)] 147 C1 466 O[C@@H](COc1ccc2c(c1)OCO2)CNC(=O)NCc1c(C)cc([nH]c1=O)C O[C@@H](COc1ccc2c(c1)OCO2)CNC(=O)NCc1c(C)cc([nH]c1=O)C CC1=CC(=C(CNC(=O)NC[C@@H](O)COc2ccc3OCOc3c2)C(=O)N1)C InChIKey=RKGPXIBGWJFHJU-CYBMUJFWSA-N InChI=1S/C19H23N3O6/c1-11-5-12(2)22-18(24)15(11)8-21-19(25)20-7-13(23)9-26-14-3-4-16-17(6-14)28-10-27-16/h3-6,13,23H,7-10H2,1-2H3,(H,22,24)(H2,20,21,25)/t13-/m1/s1 InChI=1/C19H23N3O6/c1-11-5-12(2)22-18(24)15(11)8-21-19(25)20-7-13(23)9-26-14-3-4-16-17(6-14)28-10-27-16/h3-6,13,23H,7-10H2,1-2H3,(H,22,24)(H2,20,21,25)/t13-/m1/s1/f/h20-22H Cc1cc([nH]c(=O)c1CNC(=O)NC[C@H](COc2ccc3c(c2)OCO3)O)C C01[X(C19H23N3O6)] 147 C01 466 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|1.747346|1.735244|1.625182|1.580443|2.216873|0.043821|1.732657|3.102533|1.794038|1.883863|2.925782|2.481754|4.379466|3.935175|3.625649|4.399455|0.112434|6.714272|14.001667|13.808085|36.858105| |1.560586|1.545966|1.461347|1.424295|1.986875|0.039434|1.538776|2.751463|1.587340|1.655498|2.525630|2.100272|3.727589|3.242825|2.863526|3.325213|0.087271|4.489032|9.182060|7.869784|13.534601|36.858105| |1.445446|1.445857|1.377191|1.354702|1.896602|0.037920|1.461181|2.628222|1.489618|1.544909|2.349765|1.922453|3.371806|2.965898|2.543880|2.991300|0.080483|3.817233|8.278893|6.950031|8.047389|14.028109|36.858105| |1.462769|1.480802|1.413099|1.402079|1.979191|0.039793|1.525807|2.766698|1.538707|1.593253|2.443718|1.987094|3.428741|3.111407|2.639080|3.220101|0.088324|4.022726|9.530455|8.081304|6.969102|7.964683|13.743781|36.858105| |1.603938|1.635168|1.551471|1.542561|2.194821|0.044101|1.704469|3.106662|1.714360|1.782182|2.779717|2.280787|3.882737|3.667956|3.157620|4.089956|0.112763|5.258234|14.608199|13.539526|7.850407|6.749850|7.911686|14.003873|36.858105| |1.335625|1.356994|1.304281|1.301474|1.836758|0.037141|1.406935|2.557219|1.408644|1.450952|2.203971|1.764590|3.039424|2.726013|2.250453|2.682584|0.074556|3.166949|7.119326|5.202492|4.680558|5.417441|8.541108|14.077671|7.794775|73.516695| |1.261243|1.271837|1.225511|1.217492|1.705407|0.034407|1.301067|2.349897|1.309862|1.346261|2.023284|1.618449|2.820120|2.461455|2.029294|2.346402|0.064775|2.765636|5.882864|4.222579|4.218336|5.370833|8.607646|8.604959|5.372208|24.017088|36.858105| |1.313167|1.312545|1.257789|1.239786|1.730134|0.034696|1.325039|2.381742|1.347065|1.391142|2.091658|1.690056|2.972288|2.566225|2.152448|2.466124|0.066916|2.998481|6.240793|4.663640|5.169125|7.732070|13.976084|8.515263|5.391222|14.924550|13.560434|73.516695| |2.333933|2.436171|2.182359|2.159274|3.221013|0.063588|2.689228|5.092947|2.730221|3.045613|5.385831|4.626483|6.946987|9.314534|7.902077|13.549898|0.266419|7.848044|12.042012|4.673928|3.860612|3.039844|2.824737|3.106618|3.936847|4.701758|2.286055|4.203850|73.516695| |3.772690|4.966526|7.554061|12.696022|10.651811|0.205371|5.083715|7.258952|4.437228|3.285966|3.999560|2.736116|4.793314|3.376995|2.198476|2.028908|0.060222|1.804746|3.006832|1.532437|1.464506|1.333380|1.277529|1.322908|1.444306|2.200733|1.162262|2.093373|3.398714|36.858105| |17.586849|8.866556|7.355676|4.852090|5.523804|0.093255|4.163086|5.954936|5.626383|4.651499|5.171670|3.854275|8.039261|4.229971|2.833348|2.369579|0.066507|2.139700|3.361666|1.714440|1.697899|1.526811|1.414292|1.424894|1.552401|2.318138|1.237711|2.292790|3.823942|3.824024|0.500000| |17.615431|8.860262|5.737666|4.264632|5.447684|0.092271|4.579751|6.717193|6.894266|6.632285|7.253443|5.657822|13.232414|5.610003|3.648515|2.874482|0.078985|2.530641|3.866743|1.938320|1.914803|1.693688|1.554683|1.568524|1.728268|2.525623|1.339470|2.493811|4.602916|3.284725|0.301040|0.500000| |17.537345|8.860742|6.036259|4.389927|5.465654|0.092453|4.462970|6.491506|6.516320|5.960306|5.885313|4.085671|8.308973|4.320087|2.804370|2.326045|0.064162|2.074119|3.256334|1.654857|1.632740|1.467901|1.362974|1.376803|1.501937|2.244408|1.195396|2.211986|3.859516|3.396541|0.302311|0.300961|0.500000| |7.035997|8.723480|17.760668|9.097924|7.836787|0.127954|4.914540|6.658292|5.627910|4.029450|4.594534|3.251215|6.132045|3.772136|2.481410|2.178408|0.063073|1.951799|3.154738|1.608866|1.567073|1.418487|1.335245|1.361862|1.484350|2.238797|1.190451|2.176604|3.564829|6.920985|0.227305|0.148058|0.159766|0.500000| |4.991350|5.864959|4.290374|4.031201|6.484084|0.114253|7.025018|12.490639|8.959237|17.595719|12.667545|5.822535|9.045631|5.980803|3.379897|2.827675|0.077577|2.355542|3.723329|1.834995|1.750389|1.550811|1.457477|1.506604|1.677661|2.456466|1.282638|2.346649|5.021498|3.086973|0.108460|0.139561|0.142143|0.098926|0.500000| |7.310156|7.070408|4.616061|3.925364|5.715863|0.098346|5.574185|8.790466|8.854668|17.700750|12.612466|7.359023|13.611481|6.607251|3.856366|3.030703|0.081732|2.558445|3.930084|1.940881|1.882527|1.657958|1.535450|1.568031|1.742739|2.532411|1.330142|2.460336|5.139370|3.000451|0.144069|0.233984|0.204240|0.109766|0.303205|0.500000| |3.993811|4.753123|3.794707|3.772193|6.320852|0.116905|6.740349|14.160479|6.841558|9.212055|26.007727|9.396383|10.897454|10.589419|4.898714|4.072854|0.113954|3.104182|4.850319|2.292326|2.122811|1.835164|1.725338|1.814753|2.076090|2.923505|1.499252|2.732612|7.338593|2.975636|0.092701|0.119868|0.102534|0.088276|0.224782|0.181408|0.500000| |3.136077|3.383687|2.870918|2.815780|4.353744|0.083561|3.923834|7.573812|4.073982|4.889953|10.594690|9.374885|10.913659|26.024044|9.192028|7.486546|0.190804|4.755935|7.018494|3.102298|2.791285|2.316534|2.149779|2.285766|2.710007|3.585602|1.806028|3.317305|14.211586|2.370940|0.076849|0.098308|0.080032|0.070724|0.120814|0.122025|0.233106|0.500000| |2.965274|2.904466|2.483987|2.331991|3.365712|0.063916|2.853878|5.107336|3.166296|3.696649|6.519649|6.792764|11.564610|12.333238|17.468703|8.838407|0.173942|6.976121|8.400306|3.771087|3.636527|2.889019|2.531396|2.579049|3.031484|3.908127|2.001659|3.818823|12.399762|2.012700|0.074993|0.097227|0.075928|0.063990|0.090320|0.104747|0.120952|0.204190|0.500000| |3.341821|3.310674|2.866547|2.671054|3.789973|0.071246|3.148823|5.446119|3.504759|3.809558|6.543949|7.201406|13.222605|12.578539|17.625756|8.830849|0.213905|6.903888|8.446876|3.771933|3.615980|2.874115|2.525763|2.580859|3.039755|3.912549|2.007984|3.809178|10.134292|2.294889|0.086022|0.110677|0.081850|0.073977|0.089589|0.106235|0.121920|0.181587|0.302906|0.500000| |2.180975|2.163556|1.954793|1.881426|2.686288|0.052398|2.175386|3.928655|2.296232|2.512643|4.113668|3.688340|6.354123|6.329775|6.846026|8.844952|0.174377|17.494140|16.548307|7.125267|6.817768|4.607823|3.803407|3.861831|4.804146|5.432890|2.716116|5.341503|12.532765|1.690678|0.057304|0.068217|0.056382|0.051384|0.063931|0.069876|0.081726|0.122961|0.206832|0.167762|0.500000| |2.342329|2.333074|2.137296|2.052428|2.891285|0.056188|2.301835|4.075092|2.428546|2.562783|4.142470|3.792340|6.710700|6.419126|7.049167|8.880342|0.212627|17.540629|16.529650|7.048686|6.763219|4.571321|3.770429|3.825424|4.754489|5.385284|2.712659|5.296837|10.103988|1.851272|0.062462|0.073351|0.059240|0.056500|0.063935|0.070932|0.082157|0.117594|0.176367|0.211071|0.300948|0.500000| |1.875462|1.840584|1.709029|1.644904|2.297069|0.045054|1.804618|3.208477|1.894447|2.001889|3.111610|2.688648|4.828806|4.239003|4.045356|4.682911|0.115655|7.443713|12.512464|8.905460|17.774658|8.915845|5.718231|5.006316|5.598849|6.589539|3.448984|7.395162|7.008831|1.513177|0.050603|0.057685|0.048576|0.045847|0.051280|0.056115|0.061866|0.081816|0.115526|0.114308|0.226420|0.226916|0.500000| |1.523970|1.495807|1.414180|1.370681|1.900049|0.037603|1.468578|2.611791|1.524907|1.590108|2.401298|1.994470|3.585643|3.025622|2.656010|2.966233|0.077541|3.883978|7.404062|5.612485|8.805910|17.744149|8.960139|5.648817|4.889788|7.774878|4.653322|12.121046|4.814091|1.284849|0.041596|0.045948|0.039943|0.038334|0.041390|0.044564|0.048122|0.059631|0.075450|0.074906|0.113341|0.112662|0.214510|0.500000| |1.598860|1.648558|1.569020|1.574281|2.258294|0.045677|1.753052|3.223515|1.741913|1.805785|2.829336|2.293480|3.844560|3.716336|3.113124|4.105132|0.116888|4.860464|13.418776|8.831279|5.612564|4.891500|5.616889|8.898486|17.765974|12.143969|4.644276|7.737766|7.311514|1.476541|0.042841|0.047612|0.041588|0.041487|0.047423|0.048581|0.059454|0.077593|0.081653|0.082102|0.120487|0.119382|0.123475|0.106513|0.500000| |1.239432|1.251528|1.213505|1.207617|1.684913|0.034042|1.277180|2.298630|1.282995|1.308610|1.956244|1.561780|2.729522|2.360942|1.934418|2.217935|0.062046|2.581894|5.420302|3.780776|3.776849|4.664656|6.703242|6.704596|4.668459|16.573248|17.583814|16.563761|3.799830|1.159170|0.033932|0.036441|0.032572|0.032842|0.034592|0.035885|0.040278|0.047917|0.052591|0.053689|0.069450|0.071556|0.087860|0.115832|0.115727|0.500000| |1.189721|1.199343|1.155561|1.149170|1.611590|0.032565|1.229974|2.227043|1.236841|1.274157|1.907857|1.514943|2.636327|2.290942|1.869858|2.140081|0.058783|2.476563|5.170544|3.577555|3.572430|4.404189|6.292993|6.299913|4.413189|16.597215|17.668926|16.607041|3.765603|1.098430|0.032398|0.035006|0.031463|0.031182|0.033890|0.034985|0.039305|0.046933|0.051568|0.051101|0.068437|0.066899|0.083630|0.110559|0.110647|0.297185|0.500000| |2.224395|2.282582|2.037850|2.000293|2.959070|0.058280|2.466558|4.647394|2.537676|2.870342|4.971536|4.241701|6.568706|7.959134|7.003517|9.779212|0.190110|7.534915|11.384805|4.686417|3.987221|3.141890|2.888942|3.129817|3.901545|4.718351|2.309656|4.295609|35.709271|1.776560|0.057011|0.068717|0.058103|0.052369|0.074687|0.077092|0.103426|0.183468|0.199271|0.143370|0.220217|0.149823|0.114271|0.078142|0.110353|0.059334|0.059844|0.500000| |3.342958|4.286564|5.903353|8.899127|9.491385|0.201175|4.702602|7.009879|4.003996|3.065329|3.713135|2.498424|4.337911|3.101133|2.017438|1.875937|0.055349|1.672947|2.804875|1.434893|1.370255|1.253294|1.205781|1.250060|1.360484|2.089793|1.104442|1.983790|3.187822|17.540857|0.092701|0.081212|0.086712|0.150983|0.082515|0.077594|0.077453|0.061330|0.051761|0.057773|0.043790|0.047306|0.039194|0.033563|0.038727|0.030572|0.029104|0.046506|0.500000| |3.344869|4.288128|5.907836|8.898838|9.488051|0.201564|4.704044|7.021254|4.000769|3.059202|3.873767|2.688933|4.658467|3.401555|2.227339|2.089197|0.062878|1.857591|3.121303|1.588525|1.508528|1.372772|1.320633|1.374424|1.504096|2.289558|1.205497|2.162366|3.489338|17.541221|0.093937|0.083827|0.083016|0.151208|0.079517|0.077170|0.081305|0.066578|0.056081|0.064648|0.047915|0.052977|0.043074|0.036599|0.042898|0.033489|0.031577|0.050309|0.301398|0.500000| |3.770275|4.659116|7.183045|8.917288|7.755620|0.145909|4.181040|6.072185|3.941840|3.004114|3.651561|2.552708|4.576654|3.146234|2.087341|1.920600|0.056670|1.732405|2.881622|1.480199|1.426272|1.304389|1.246832|1.283323|1.392940|2.135660|1.134156|2.048653|3.194095|17.620033|0.111188|0.090259|0.094330|0.217154|0.077920|0.078457|0.074116|0.060845|0.053470|0.061146|0.045239|0.049753|0.041049|0.035081|0.039333|0.031488|0.029769|0.046659|0.300974|0.301020|0.500000| 1343.585023 -8006.406736 3068.029351 -176.633661 -3771.426022 2425.999341 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