Version2.4 2021-05-21T18:48:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 18-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)[O-])C C02122679 RHF 6-31G(d) (6D,7F) Cc1c(c(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)[O-])C C01[X(C20H23N2O7)] 150 C1 481 O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCC(=O)N[C@H](C(=O)[O-])C(C)C O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCC(=O)N[C@H](C(=O)[O-])C(C)C CC(C)[C@H](NC(=O)CNC(=O)COc1ccc2C(=C(C)C(=O)Oc2c1)C)C([O-])=O InChIKey=YSOMCYDDGKUNHH-SFHVURJKSA-M InChI=1S/C20H24N2O7/c1-10(2)18(19(25)26)22-16(23)8-21-17(24)9-28-13-5-6-14-11(3)12(4)20(27)29-15(14)7-13/h5-7,10,18H,8-9H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/p-1/t18-/m0/s1 InChI=1/C20H24N2O7/c1-10(2)18(19(25)26)22-16(23)8-21-17(24)9-28-13-5-6-14-11(3)12(4)20(27)29-15(14)7-13/h5-7,10,18H,8-9H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/p-1/t18-/m0/s1/fC20H23N2O7/h21-22H/q-1 Cc1c(c(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)[O-])C 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|1.721143|1.777547|1.625281|1.644524|2.694772|3.254480|2.063827|2.040382|2.308924|2.737932|2.771092|2.346962|5.758413|4.146324|4.865453|7.075254|10.014457|8.011446|15.669088|73.516695| |1.474312|1.534447|1.431130|1.466895|2.440606|2.888800|1.786842|1.735185|1.902144|2.200143|2.292983|2.023483|4.756573|3.187968|3.960790|6.491965|7.199050|7.929840|14.434987|14.989951|53.358707| |1.367309|1.407842|1.314836|1.337393|2.232686|2.603555|1.600738|1.571570|1.719359|1.952890|1.998285|1.780955|4.029680|2.648941|3.098703|5.100506|5.317840|4.998735|7.691623|11.672901|17.774994|36.858105| |1.395906|1.426800|1.325191|1.338396|2.226887|2.597785|1.605072|1.590993|1.755207|1.991568|2.007701|1.776306|4.012110|2.666559|3.043394|4.925547|5.224014|4.639112|7.104396|12.292640|12.493944|17.577115|0.500000| |1.333273|1.369929|1.282203|1.302509|2.178954|2.525426|1.546650|1.521273|1.657709|1.867106|1.904528|1.709674|3.798610|2.456672|2.800554|4.597051|4.703703|4.149627|5.907758|10.096344|10.454671|12.324767|0.246226|36.858105| |1.260070|1.303368|1.230935|1.260049|2.121932|2.442021|1.480339|1.441848|1.550256|1.735027|1.794774|1.636585|3.581045|2.258827|2.596512|4.387747|4.212203|3.745344|4.735719|7.635489|8.319212|7.461114|0.152730|12.433197|36.858105| |1.257882|1.279798|1.197971|1.207871|2.024236|2.320092|1.415965|1.406521|1.531707|1.701036|1.709830|1.543862|3.342754|2.138369|2.355480|3.874027|3.833439|3.199018|4.243547|7.782459|6.798232|7.471262|0.200194|12.441398|7.547109|36.858105| |1.251926|1.290267|1.214565|1.239306|2.083000|2.401046|1.460761|1.428593|1.544896|1.734323|1.784028|1.615467|3.568481|2.288269|2.666058|4.551439|4.339835|4.031173|5.169877|7.801511|10.665826|12.176761|0.244467|7.332032|6.391473|5.834854|36.858105| |1.250050|1.297544|1.226791|1.260447|2.124007|2.451093|1.485565|1.439872|1.547058|1.740655|1.814312|1.652506|3.660430|2.326785|2.771352|4.856579|4.436802|4.261550|5.006570|7.162259|10.209114|8.030175|0.171274|5.520805|5.486231|4.350956|15.400651|73.516695| |1.180137|1.208660|1.139151|1.157041|1.948988|2.225921|1.349230|1.327602|1.432931|1.591663|1.622157|1.477145|3.197676|2.030736|2.303835|3.929587|3.671985|3.241138|4.033049|6.521072|7.319070|8.071829|0.201906|6.298935|5.525619|6.153382|15.529149|15.177675|73.516695| |6.142532|7.449226|12.627611|7.670894|12.351570|9.084044|4.444422|4.919644|3.747185|3.027416|2.914774|3.367759|4.333745|2.148868|1.871684|3.270078|2.309545|1.513711|1.406994|2.568495|1.750972|1.192695|0.033404|1.167139|1.124005|1.098520|1.108809|1.988172|1.859758|36.858105| |17.681301|8.789827|7.114737|4.591856|6.821045|6.973673|4.122935|5.498948|4.740376|3.528720|3.075108|3.247257|4.500138|2.316408|1.963489|3.333196|2.459945|1.591712|1.501616|2.790721|1.852466|1.269654|0.035967|1.241430|1.177927|1.176827|1.169240|2.075627|1.967336|7.094752|0.500000| |17.552011|8.894343|5.916010|4.261589|6.161165|7.123585|4.623692|6.788202|6.584260|4.531915|3.681078|3.706906|5.248348|2.722968|2.240293|3.720727|2.813704|1.787902|1.691679|3.184181|2.061187|1.408148|0.039994|1.381616|1.301613|1.306051|1.280888|2.262668|2.148091|4.955717|0.302584|0.500000| |17.551977|8.894396|5.916082|4.261492|6.160830|7.123586|4.623703|6.788314|6.584004|4.531718|3.681307|3.707131|5.247856|2.727097|2.247929|3.769947|2.796643|1.782191|1.674051|3.126487|2.044760|1.393947|0.039729|1.349656|1.268633|1.275056|1.277351|2.266056|2.141742|4.955815|0.302576|0.302286|0.500000| |7.333675|6.862158|4.645132|3.918947|5.602740|7.507790|5.681812|8.902488|17.752094|9.036109|5.671807|4.967428|7.494357|3.932453|2.991549|4.815468|3.678172|2.245525|2.093054|3.974485|2.489921|1.673739|0.047826|1.617779|1.503499|1.510322|1.503299|2.657459|2.495238|3.610261|0.144778|0.223897|0.223788|0.500000| |3.865641|4.094722|3.285119|3.153164|4.713387|6.545268|4.981461|5.626100|8.982696|17.778653|8.836939|5.625932|12.468504|7.431282|4.674416|6.924383|5.565625|3.128564|2.837721|5.465311|3.232846|2.110284|0.060436|2.008228|1.837412|1.831561|1.851106|3.275223|3.018136|2.647431|0.088139|0.113231|0.113191|0.219869|0.500000| |3.223308|4.148918|3.992254|4.898616|7.411826|13.313097|8.935683|5.607404|4.968268|5.634909|8.910075|17.766530|13.429753|4.863508|4.082028|7.552971|4.384871|2.708137|2.300512|4.069388|2.758651|1.773047|0.048673|1.701439|1.647198|1.527158|1.619964|2.971606|2.624118|3.073096|0.078389|0.086411|0.086428|0.107834|0.123663|0.500000| |2.724221|2.946903|2.568842|2.612007|4.074357|5.491444|3.848151|3.764708|4.645266|6.843415|7.146354|4.822557|16.526660|17.540054|8.960378|11.628227|9.214616|4.611168|3.812999|7.050941|4.165642|2.583976|0.073602|2.357123|2.142026|2.081382|2.252397|4.056704|3.578870|2.143462|0.065653|0.076716|0.079453|0.114902|0.227025|0.120487|0.500000| |2.700758|2.919490|2.547835|2.591813|4.047235|5.445842|3.808493|3.722845|4.586041|6.739498|7.054901|4.773501|16.547743|17.562229|8.818120|10.561731|10.265718|4.816809|4.113780|7.961379|4.372067|2.709662|0.076212|2.569164|2.336415|2.245717|2.294166|4.076201|3.639693|2.128300|0.065149|0.078624|0.076193|0.113638|0.224475|0.119595|0.300580|0.500000| |2.062140|2.171788|1.958085|1.995614|3.217955|4.052532|2.650397|2.588808|3.001974|3.804689|3.952369|3.144364|8.868464|7.535552|9.280878|10.777946|25.986489|9.259475|8.016198|16.363829|7.025575|3.998926|0.112618|3.610906|3.122909|2.983047|3.157204|5.546052|4.820623|1.699418|0.051313|0.059507|0.058588|0.078494|0.121430|0.084177|0.184972|0.232132|0.500000| |1.685344|1.804200|1.687751|1.768852|2.929579|3.580383|2.231014|2.094167|2.276813|2.721818|3.017498|2.641328|6.751180|4.528551|6.816688|11.722102|12.404746|17.573654|8.838121|11.013483|9.629709|4.622737|0.113784|4.063616|3.921830|3.091630|3.865049|7.466764|5.529447|1.489193|0.042803|0.047836|0.047314|0.058893|0.079702|0.075408|0.111009|0.120539|0.190406|0.500000| |1.695170|1.800575|1.674082|1.739770|2.871989|3.505428|2.197469|2.087969|2.295002|2.749384|2.987707|2.581984|6.608369|4.604431|6.882185|11.824464|12.409669|17.573668|8.826432|10.945803|9.669209|4.695997|0.122944|3.727329|3.404081|2.960378|4.073971|7.985595|5.806155|1.478612|0.043001|0.047736|0.048303|0.059821|0.081806|0.072669|0.123105|0.116517|0.189216|0.303060|0.500000| |1.423927|1.489623|1.398333|1.442161|2.410556|2.842080|1.745033|1.680773|1.824160|2.100568|2.216266|1.979511|4.610208|3.025797|3.825126|6.564371|6.594826|7.484507|9.373313|10.761053|25.853700|9.321848|0.190723|6.088132|5.613866|4.259907|8.116274|17.318205|9.491725|1.259125|0.036610|0.040390|0.040292|0.048498|0.062218|0.055634|0.080808|0.082659|0.124630|0.200634|0.209932|0.500000| |1.423406|1.463312|1.363062|1.382758|2.303024|2.690524|1.658706|1.634305|1.792770|2.034021|2.069593|1.840795|4.143760|2.710718|3.073280|4.930109|5.278815|4.524251|6.673166|12.447592|10.102919|8.979338|0.210209|17.525902|8.922424|8.956219|5.465829|8.031575|8.399926|1.234952|0.036668|0.041187|0.039935|0.048560|0.061149|0.050661|0.071367|0.080349|0.115950|0.122448|0.107582|0.155916|0.500000| |1.298496|1.353341|1.280712|1.319747|2.223221|2.573405|1.559376|1.505443|1.613580|1.818010|1.905839|1.739606|3.852224|2.424667|2.857873|4.887635|4.645365|4.285222|5.212930|7.903529|9.287608|6.902392|0.139686|8.749626|17.552000|5.479472|6.010459|10.299382|8.606774|1.164755|0.033649|0.037166|0.036259|0.043135|0.053201|0.048999|0.063141|0.069057|0.093232|0.130881|0.106852|0.184005|0.210873|0.500000| |1.185210|1.223992|1.160055|1.187415|2.006799|2.291852|1.382014|1.346583|1.441124|1.601753|1.655198|1.520012|3.281163|2.051441|2.345271|4.018392|3.729678|3.299640|4.023975|6.462020|7.138247|6.646296|0.140500|8.782574|17.564738|6.895187|7.029792|10.642021|11.564305|1.064043|0.030884|0.033888|0.033202|0.038899|0.046944|0.042572|0.054592|0.058328|0.076112|0.095200|0.086390|0.142652|0.173844|0.301580|0.500000| |1.239903|1.280525|1.211394|1.238618|2.089089|2.392487|1.446036|1.410788|1.512268|1.681714|1.734636|1.590092|3.430289|2.140913|2.414912|4.072831|3.852978|3.288510|4.012147|6.780890|6.435605|5.450756|0.123235|8.783534|17.501318|6.841467|4.725888|7.437517|7.762753|1.109176|0.032264|0.035697|0.034531|0.040816|0.049308|0.044417|0.056101|0.062132|0.080155|0.096348|0.082368|0.120727|0.216104|0.301148|0.300762|0.500000| |1.299066|1.313767|1.223217|1.226125|2.047575|2.351671|1.442515|1.443971|1.584574|1.759905|1.748821|1.568012|3.400571|2.195874|2.383252|3.869828|3.895329|3.171019|4.251037|8.243730|6.445218|6.827257|0.216392|8.781681|5.486668|17.519875|5.168360|6.974888|9.713217|1.121007|0.033708|0.037551|0.036714|0.043671|0.053118|0.042770|0.059995|0.064468|0.085914|0.082844|0.081732|0.110224|0.215963|0.122606|0.139947|0.140810|0.500000| |1.232155|1.252181|1.174581|1.183494|1.986933|2.266377|1.378658|1.370576|1.486959|1.641051|1.647766|1.496338|3.198962|2.023840|2.202301|3.629871|3.529784|2.879485|3.670285|6.819271|5.618526|5.451276|0.144432|8.794186|6.948341|17.491600|4.508135|6.429118|8.369921|1.080090|0.032096|0.035645|0.034544|0.040779|0.048864|0.041123|0.054346|0.059470|0.076424|0.078723|0.073420|0.100168|0.214083|0.140987|0.173028|0.207002|0.301332|0.500000| |1.186961|1.207529|1.134710|1.145345|1.926077|2.193824|1.332123|1.321305|1.431173|1.580832|1.592582|1.448003|3.103963|1.968132|2.171381|3.622981|3.476149|2.921481|3.738439|6.616537|6.157404|6.782152|0.180407|8.801092|6.777118|17.625915|6.407246|8.206693|13.884182|1.044372|0.030946|0.034091|0.033470|0.039204|0.047034|0.039911|0.053572|0.056710|0.073892|0.078762|0.077139|0.112800|0.174384|0.139469|0.202387|0.165522|0.301663|0.299011|0.500000| |4.949525|5.855604|8.900364|6.977661|12.563638|8.455082|4.037303|4.270047|3.339330|2.777629|2.718901|3.149529|4.106142|2.039470|1.797183|3.170002|2.214200|1.461247|1.354799|2.459318|1.693628|1.153780|0.032291|1.124819|1.085533|1.058765|1.078604|1.939925|1.810140|17.570478|0.154814|0.111993|0.120508|0.088950|0.067970|0.081475|0.056830|0.055489|0.044996|0.039956|0.039912|0.033972|0.032920|0.031270|0.028639|0.029691|0.029974|0.028864|0.028055|0.500000| 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