Version2.0 2020-07-20T02:35:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 01-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)C1=C(OC(=C([C@@]12c3ccccc3N(C2=O)CC(=O)OC)C(=O)OC)N)c4ccccc4 C59293299 RHF 6-31G(d) (6D,7F) CCOC(=O)C1=C(OC(=C([C@@]12c3ccccc3N(C2=O)CC(=O)OC)C(=O)OC)N)c4ccccc4 C01[X(C26H24N2O8)] 174 C1 588 CCOC(=O)C1=C(OC(=C([C@]21c1ccccc1N(C2=O)CC(=O)OC)C(=O)OC)N)c1ccccc1 CCOC(=O)C1=C(OC(=C([C@]21c1ccccc1N(C2=O)CC(=O)OC)C(=O)OC)N)c1ccccc1 CCOC(=O)C1=C(OC(=C(C(=O)OC)[C@]12C(=O)N(CC(=O)OC)c3ccccc23)N)c4ccccc4 InChIKey=GIVGSLIELUCNAG-AREMUKBSSA-N InChI=1S/C26H24N2O8/c1-4-35-24(31)19-21(15-10-6-5-7-11-15)36-22(27)20(23(30)34-3)26(19)16-12-8-9-13-17(16)28(25(26)32)14-18(29)33-2/h5-13H,4,14,27H2,1-3H3/t26-/m1/s1 InChI=1/C26H24N2O8/c1-4-35-24(31)19-21(15-10-6-5-7-11-15)36-22(27)20(23(30)34-3)26(19)16-12-8-9-13-17(16)28(25(26)32)14-18(29)33-2/h5-13H,4,14,27H2,1-3H3/t26-/m1/s1 CCOC(=O)C1=C(OC(=C([C@@]12c3ccccc3N(C2=O)CC(=O)OC)C(=O)OC)N)c4ccccc4 C01[X(C26H24N2O8)] 174 C01 588 CCOC(=O)C1=C(OC(=C([C@]21c1ccccc1N(C2=O)CC(=O)OC)C(=O)OC)N)c1ccccc1 CCOC(=O)C1=C(O[C]([C]([C@@]21C(=O)N([C]1[C]2[CH][CH][CH][CH]1)CC(=O)OC)C(=O)OC)[NH2])[C]1[CH][CH][CH][CH][CH]1 CCOC(=O)C1=C(O[C](N)[C](C(=O)OC)[C@@]12[C]3[CH][CH][CH][CH][C]3N(CC(=O)OC)C2=O)[C]4[CH][CH][CH][CH][CH]4 InChIKey=GIVGSLIELUCNAG-AREMUKBSSA-N InChI=1S/C26H24N2O8/c1-4-35-24(31)19-21(15-10-6-5-7-11-15)36-22(27)20(23(30)34-3)26(19)16-12-8-9-13-17(16)28(25(26)32)14-18(29)33-2/h5-13H,4,14,27H2,1-3H3/t26-/m1/s1 InChI=1/C26H24N2O8/c1-4-35-24(31)19-21(15-10-6-5-7-11-15)36-22(27)20(23(30)34-3)26(19)16-12-8-9-13-17(16)28(25(26)32)14-18(29)33-2/h5-13H,4,14,27H2,1-3H3/t26-/m1/s1 4128.5492215452 -1706.4017419 1-A 15548.7392 129 459 588 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|3.102282|3.579765|6.954830|4.271735|7.573626|4.132499|3.256015|5.264712|3.193037|4.012530|5.159860|7.897370|6.797404|7.869668|13.689454|36.858105| |3.249420|3.918748|8.177014|5.491635|9.592038|5.611331|4.106197|6.517060|4.017410|5.412212|8.021977|13.709837|7.940506|6.910297|8.032363|13.821745|36.858105| |2.955075|3.656837|7.535371|5.480331|10.592659|5.644780|4.143725|6.567314|4.042707|5.445525|8.031508|8.344157|5.322411|4.601995|5.127583|7.614135|13.635019|53.358707| |2.949002|3.664815|8.003874|6.248792|11.477416|7.580627|5.360469|8.467863|5.299298|7.536660|12.263167|8.032659|5.104155|4.073415|4.122458|5.258803|8.340609|18.945204|36.858105| |2.635680|3.236434|6.844626|5.198718|9.989454|6.157870|4.935078|8.078557|4.966870|6.333206|7.787395|5.393024|3.910319|3.250101|3.291392|4.034978|5.554979|11.362271|16.000080|73.516695| |2.543152|3.080305|5.965657|4.115252|8.348483|4.063365|3.239237|5.267934|3.207178|4.036876|5.088864|5.205265|3.901546|3.651406|4.247007|6.124159|7.552934|18.113388|7.804015|11.975811|36.858105| |2.630344|3.219932|5.876702|3.933505|8.430917|3.567444|2.892960|4.598898|2.690533|3.212265|4.031494|4.233078|3.396337|3.311077|3.927329|5.438164|5.817283|10.488675|5.418650|8.767098|12.572191|36.858105| |3.010166|3.761829|6.595332|4.312914|9.456709|3.663795|2.942539|4.569909|2.615611|3.074928|3.950541|4.312953|3.550551|3.527423|4.230494|5.755960|5.838373|9.141704|4.900047|7.667904|7.896089|16.077540|73.516695| |2.257652|2.689365|4.842726|3.160811|6.631624|2.931748|2.477259|4.021520|2.352401|2.738957|3.248783|3.314346|2.767571|2.721989|3.164695|4.080827|4.224017|7.213517|4.226818|7.382354|8.189895|14.375045|15.274786|73.516695| |2.181931|2.566836|4.461072|2.821528|5.908322|2.554896|2.201986|3.561732|2.047506|2.322939|2.720614|2.796346|2.422716|2.423176|2.797075|3.431770|3.420455|5.407585|3.332016|5.835622|5.208889|8.150566|12.808679|23.908543|36.858105| |2.357121|2.651896|5.726267|3.747205|6.123461|4.968607|4.494875|9.119336|7.677728|13.015707|7.549181|6.168200|5.047115|3.963391|3.658352|4.007128|5.150917|7.101694|6.399025|9.992295|4.128726|3.164958|5.224012|4.898775|2.307004|36.858105| |2.299726|2.604820|5.480742|3.597672|6.098777|4.440990|3.827790|7.213173|5.341506|8.130348|6.808204|6.382155|5.016447|4.168761|4.083530|4.701960|6.056247|8.491339|6.835804|10.265356|5.020876|3.628179|5.826250|5.574001|2.559894|15.949777|73.516695| |2.084059|2.287659|4.839592|3.057795|5.017951|3.914641|3.821571|8.204840|6.823476|8.034669|5.107026|4.414529|3.985978|3.293953|3.024556|3.188840|3.810502|5.217063|4.490215|7.578319|3.257933|2.612459|4.339678|4.173120|2.008090|14.248799|15.360440|73.516695| |1.843143|2.004645|4.117503|2.565264|4.317191|3.101751|2.991553|6.109332|4.526393|5.189282|3.914893|3.637646|3.359147|2.952033|2.800272|2.946879|3.356893|4.607982|3.719920|6.388631|3.044563|2.456031|4.035050|4.012218|1.935255|8.129931|13.040958|23.872097|36.858105| |2.315970|2.516049|5.508429|3.413624|5.328563|4.664249|5.472583|15.535755|14.101789|7.809230|5.008299|3.951510|3.710825|2.957718|2.612046|2.685054|3.213959|4.388229|3.969911|6.898818|2.696236|2.296813|3.952980|3.659063|1.812823|6.314655|8.047462|12.652251|4.779124|53.358707| |3.917817|4.489892|10.839124|6.354203|8.808050|7.566592|12.828093|14.457948|5.269620|4.490254|4.867017|3.891696|3.614129|2.920949|2.614631|2.709975|3.235181|4.448783|3.945958|6.768702|2.703293|2.522312|4.631039|3.925290|2.016828|3.341912|5.244833|5.324038|2.453950|5.775313|36.858105| |3.663617|3.834593|8.630206|4.599420|6.639267|5.255162|7.647692|11.901533|4.597190|3.804772|3.877580|3.316135|3.264461|2.700827|2.381493|2.397442|2.766826|3.704530|3.161268|5.403697|2.298989|2.158216|3.966277|3.405528|1.769869|2.959048|4.631881|4.898587|2.286496|5.495308|13.686145|36.858105| |3.440481|3.473060|7.172053|3.746167|5.707869|3.943100|5.062739|8.131488|3.475663|2.992256|3.069393|2.715729|2.690098|2.314120|2.078939|2.088200|2.352259|3.170404|2.636988|4.581171|2.023138|1.937842|3.576344|3.102584|1.637946|2.441889|3.907490|4.100960|1.968766|4.345724|7.919485|13.782961|36.858105| |3.420091|3.540195|6.958177|3.698579|5.869204|3.675854|4.467058|6.906265|3.054196|2.719534|2.863785|2.532506|2.455344|2.145450|1.971655|2.009363|2.256289|3.099303|2.563241|4.528541|2.008996|1.956904|3.625111|3.154880|1.681544|2.252854|3.668343|3.752992|1.825586|3.785965|6.853568|7.937502|13.729086|36.858105| |3.614387|4.023447|7.946550|4.433529|7.192014|4.246463|5.053232|7.315232|3.228646|2.937573|3.196157|2.758694|2.590479|2.247744|2.094946|2.179691|2.485802|3.492288|2.927894|5.240744|2.259381|2.212947|4.104786|3.550233|1.886612|2.407306|3.948257|3.933229|1.906954|3.874918|7.918807|6.877277|7.943057|13.767693|36.858105| |3.878160|4.623753|10.105650|6.110947|9.414368|6.057771|7.628473|9.709241|4.069163|3.697089|4.147817|3.398322|3.093040|2.598401|2.407098|2.540716|2.994259|4.253744|3.707710|6.599980|2.667414|2.562051|4.732154|4.029452|2.098142|2.899862|4.703163|4.621903|2.192038|4.625760|13.716452|7.933348|6.875231|7.935297|13.740939|36.858105| |17.553204|8.898526|10.216254|4.283232|7.109152|3.362990|3.109754|4.600806|2.345280|2.411388|2.859498|3.042833|3.141338|3.066162|2.913729|2.832031|2.893324|3.630589|2.621378|4.226646|2.363004|2.498114|5.119525|3.868725|2.145995|2.103783|3.687264|3.336042|1.682995|2.789868|3.279910|3.098773|3.003563|3.060222|3.226337|3.346867|0.500000| |17.575064|8.860332|12.898059|4.927631|7.501874|3.991056|3.621683|5.339878|2.738016|2.839394|3.404441|3.798802|4.179036|4.051906|3.617128|3.354538|3.433017|4.085784|2.948657|4.602771|2.558176|2.611592|5.295974|3.963369|2.138094|2.441962|4.247975|3.834080|1.910264|3.211024|3.642649|3.473993|3.187649|3.057965|3.163807|3.445039|0.300629|0.500000| |17.573067|8.854065|12.908739|4.902293|7.436698|3.975042|3.868662|5.581068|2.731286|2.718786|3.181244|3.260994|3.402188|3.136133|2.838826|2.751400|2.928672|3.685632|2.779358|4.490122|2.335196|2.375489|4.718555|3.674887|1.991206|2.297258|3.919863|3.659255|1.810440|3.226871|4.323200|4.219777|4.078145|4.025067|4.103562|4.249835|0.300503|0.300720|0.500000| |8.801085|17.631080|16.533599|7.339694|13.101756|4.771863|3.906361|5.503036|2.857051|3.098214|4.037268|4.400985|4.175030|3.951066|3.929209|4.111345|4.367492|5.467932|3.808793|5.878170|3.417374|3.702798|8.079931|5.372142|2.900941|2.659231|4.759509|4.037706|2.013917|3.252343|3.768828|3.235073|2.929372|2.976591|3.367227|3.861074|0.211143|0.211231|0.172913|0.500000| |8.810827|17.611797|16.529333|7.245651|12.750868|4.738802|4.215090|5.761459|2.847104|2.941688|3.677084|3.618639|3.400575|3.090226|2.984474|3.127153|3.448090|4.605271|3.462075|5.645753|2.934166|3.109398|6.383814|4.713966|2.563827|2.474494|4.310203|3.833594|1.897463|3.266426|4.528809|3.804282|3.568492|3.836579|4.567462|5.102608|0.211503|0.173046|0.211209|0.302148|0.500000| |3.691042|3.900876|8.970668|4.898939|7.013501|5.835073|5.036498|8.512478|5.113556|5.895596|6.542427|8.940241|17.706325|8.865800|5.636577|4.911793|5.642244|5.874960|4.442725|6.352090|3.294819|2.905915|5.369337|4.323912|2.158717|4.886440|8.023016|7.208849|3.334841|5.618591|3.920359|3.664519|2.954305|2.618729|2.704006|3.218318|0.086211|0.116764|0.098036|0.106430|0.091671|0.500000| |3.346987|3.361006|6.663204|3.531695|5.581847|3.605026|3.137352|5.268547|3.127992|3.574726|4.004258|5.668254|8.886580|17.722188|8.920758|5.618133|4.971757|4.973579|3.340760|4.922863|3.032793|2.811477|5.323792|4.226145|2.158934|3.423986|6.254388|5.293031|2.707373|3.734921|2.698841|2.570852|2.231542|2.053718|2.114436|2.397316|0.082758|0.110679|0.084781|0.098234|0.078822|0.213641|0.500000| |2.942441|3.113319|5.782608|3.240027|5.556255|3.128365|2.643965|4.374929|2.609747|3.069142|3.576624|4.981178|5.644203|8.940888|17.711060|8.939320|5.693828|5.618607|3.386783|5.000944|3.673136|3.540286|6.812887|5.248123|2.679857|3.085259|6.089337|4.694656|2.505649|3.121070|2.300614|2.127414|1.889669|1.801641|1.900637|2.144235|0.076223|0.092373|0.072443|0.097493|0.074894|0.124002|0.215668|0.500000| |2.815320|3.237354|6.036529|3.706907|6.873939|3.509696|2.838928|4.617099|2.778066|3.404392|4.216916|5.617048|4.916028|5.618926|8.877579|17.756634|8.879693|9.192602|4.615320|6.643318|6.542411|6.322430|11.816739|8.421293|3.967121|3.469506|7.298630|5.047544|2.695207|3.245018|2.423765|2.152383|1.906051|1.857230|2.020397|2.322890|0.073172|0.083119|0.069394|0.104484|0.080505|0.106882|0.123848|0.215361|0.500000| |2.349750|2.831522|5.510388|3.834776|7.807529|3.899104|3.202466|5.290080|3.229194|3.994848|4.781429|4.458229|3.411416|3.128633|3.480941|4.618728|5.684962|12.707014|7.680592|14.229104|17.657907|8.964969|10.742651|13.628877|4.932740|4.118348|8.712855|5.877244|3.100461|3.730692|2.687610|2.274834|2.008888|2.007318|2.271588|2.682092|0.060781|0.064891|0.060897|0.085065|0.076613|0.082877|0.073904|0.085087|0.132935|0.500000| |2.324184|2.729035|5.244842|3.469238|6.735950|3.499483|2.872916|4.801070|2.975526|3.734982|4.425712|4.779384|3.760628|3.659029|4.392182|6.331034|6.890314|12.466097|6.016185|9.362298|17.533094|9.003034|11.252976|12.787729|4.804564|4.049337|9.180809|5.783140|3.154615|3.487628|2.416192|2.101755|1.858593|1.830901|2.025362|2.354346|0.060364|0.065859|0.059442|0.083758|0.071630|0.087958|0.084968|0.107772|0.200596|0.302990|0.500000| |2.202557|2.556050|4.386263|2.713858|5.577500|2.444258|2.106242|3.409999|1.961682|2.225650|2.605903|2.762312|2.439921|2.500581|2.946017|3.582836|3.403238|5.112125|3.093792|5.269853|4.736571|7.198869|12.750223|16.431312|17.628057|2.216904|4.382675|3.439772|1.871969|2.370833|1.932600|1.712362|1.586938|1.620653|1.801240|1.992582|0.060626|0.060528|0.055347|0.081331|0.069947|0.060049|0.062154|0.080032|0.118777|0.118509|0.127056|0.500000| |2.317453|2.765643|4.721730|2.991466|6.428488|2.640149|2.279277|3.636063|2.057207|2.307331|2.728780|2.761031|2.393519|2.366762|2.681953|3.241107|3.300698|5.216942|3.315517|5.859756|4.725375|7.224371|12.778418|16.445300|17.636802|2.242502|4.342730|3.473193|1.859631|2.468477|2.115815|1.844587|1.716771|1.782026|2.020216|2.239700|0.063694|0.062128|0.058648|0.087024|0.078200|0.059711|0.058753|0.070893|0.100739|0.126500|0.115738|0.300256|0.500000| |1.947362|2.254060|3.941946|2.476091|5.088381|2.288974|2.008857|3.294415|1.900109|2.135205|2.437888|2.473477|2.166387|2.163161|2.463463|2.953487|2.953761|4.643085|2.957598|5.301142|4.408089|5.945059|9.181662|16.921279|17.660296|2.145162|4.218866|3.369124|1.847598|2.319100|1.851559|1.637875|1.524489|1.566389|1.748215|1.926775|0.053317|0.053027|0.049919|0.069443|0.062893|0.054241|0.054115|0.066066|0.093436|0.122053|0.117124|0.298581|0.298570|0.500000| |1.718956|1.848173|3.770006|2.315502|3.888100|2.773937|2.752107|5.704151|4.114814|4.356612|3.339054|3.099684|2.939881|2.612828|2.460016|2.544931|2.847961|3.895615|3.143260|5.489125|2.605883|2.161955|3.586047|3.570561|1.749062|5.929433|9.288850|16.915485|17.649812|6.345696|2.311494|2.194267|1.906522|1.760878|1.819525|2.065082|0.043752|0.049389|0.047281|0.051198|0.048847|0.082880|0.067952|0.062020|0.065168|0.073976|0.074425|0.047060|0.046926|0.046658|0.500000| |1.852217|2.000617|4.080719|2.510775|4.222441|2.977755|2.818362|5.602854|4.034234|4.743944|3.784142|3.747736|3.557955|3.209272|3.052695|3.158784|3.498049|4.624793|3.567657|5.925786|3.061125|2.477966|4.091815|4.028887|1.946855|7.212670|13.060838|16.435892|17.649103|5.596840|2.324950|2.178403|1.883416|1.746046|1.818085|2.079822|0.047069|0.053859|0.050187|0.056290|0.052128|0.096797|0.082064|0.076208|0.079963|0.084348|0.090259|0.052874|0.051613|0.051474|0.298640|0.500000| |1.780713|1.955604|3.977986|2.510960|4.314674|2.988570|2.848305|5.684537|4.088305|4.752270|3.767954|3.452422|3.092035|2.751913|2.687334|2.906972|3.319769|4.750164|3.824909|6.792843|3.246127|2.580015|4.158238|4.274037|2.039765|7.201885|12.999418|16.427927|17.645757|5.683387|2.355321|2.166349|1.882023|1.769661|1.867747|2.145526|0.045431|0.050868|0.048400|0.054920|0.051838|0.083455|0.069516|0.067120|0.075322|0.094211|0.094148|0.054341|0.054115|0.054476|0.298494|0.300271|0.500000| |2.244450|2.420335|5.240206|3.206884|5.035892|4.245968|5.252316|14.943871|9.556388|5.847996|4.246414|3.399332|3.220183|2.626023|2.339936|2.400959|2.831357|3.904393|3.497472|6.236179|2.445761|2.125725|3.677305|3.419255|1.712561|4.816029|6.593194|9.431235|3.938098|26.061216|4.387308|4.318502|3.443215|2.968179|2.992288|3.515147|0.055400|0.062824|0.064677|0.063167|0.064997|0.099282|0.068459|0.057726|0.059924|0.069534|0.064245|0.045619|0.047902|0.044889|0.109811|0.095314|0.098744|0.500000| |2.115097|2.293020|4.913737|3.049372|4.878664|4.011585|4.405634|10.955557|9.449870|7.106793|4.555648|3.727313|3.492394|2.851964|2.555694|2.636773|3.121165|4.285487|3.803752|6.671240|2.682699|2.258912|3.841160|3.631687|1.790790|6.955914|8.685786|16.929979|6.034605|26.129605|3.512490|3.337630|2.738201|2.435995|2.501957|2.935152|0.052551|0.060097|0.059556|0.061391|0.060779|0.105223|0.073579|0.062712|0.065548|0.076221|0.072002|0.047804|0.049340|0.047028|0.168574|0.135949|0.140693|0.311052|0.500000| |3.425814|3.494318|7.877843|4.177680|6.019157|4.991101|7.085302|12.758429|5.011809|4.006712|3.900492|3.396841|3.452833|2.828824|2.441115|2.416228|2.773945|3.639684|3.085831|5.198554|2.247240|2.084282|3.811693|3.287792|1.701190|3.116888|4.799834|5.244876|2.424416|6.173212|8.906957|17.731012|8.929854|5.646539|4.955293|5.645339|0.080596|0.093771|0.107805|0.083797|0.093233|0.111794|0.075680|0.060503|0.059764|0.061439|0.057790|0.045963|0.048777|0.043818|0.065040|0.064327|0.062766|0.134878|0.102153|0.500000| |3.117981|3.038438|6.110167|3.164042|4.889615|3.332297|4.122363|6.990207|3.119026|2.692320|2.710498|2.454892|2.480142|2.166530|1.940715|1.926181|2.137309|2.854035|2.339391|4.054927|1.838298|1.762640|3.248021|2.841080|1.506546|2.247673|3.605127|3.836505|1.861385|4.033346|5.639185|8.937597|17.718098|8.903979|5.647233|4.953217|0.076856|0.081808|0.102546|0.072422|0.085519|0.076198|0.058884|0.049443|0.048992|0.050602|0.047420|0.040744|0.043650|0.039124|0.050535|0.049662|0.049193|0.089192|0.071393|0.215629|0.500000| |3.089547|3.117742|5.875975|3.112550|5.070956|3.052755|3.567523|5.694307|2.615624|2.358636|2.467871|2.224373|2.172730|1.933997|1.791525|1.819008|2.012609|2.762897|2.249228|3.990403|1.819356|1.788060|3.312962|2.912989|1.567860|1.999844|3.285992|3.362781|1.659052|3.309082|4.941806|5.646579|8.906380|17.716109|8.917672|5.643726|0.079033|0.076879|0.100558|0.074053|0.094298|0.063986|0.051842|0.045942|0.047113|0.050541|0.046369|0.042074|0.046185|0.040786|0.044693|0.044211|0.044795|0.072024|0.060078|0.124183|0.214689|0.500000| |3.351452|3.754319|6.999040|3.962276|6.797802|3.669424|4.115448|6.113140|2.817171|2.623702|2.870449|2.511950|2.344791|2.071431|1.963558|2.058089|2.322953|3.303492|2.728404|4.951759|2.183472|2.174634|4.038152|3.530340|1.898559|2.201300|3.663960|3.602229|1.771859|3.417727|5.641599|4.954596|5.645083|8.913410|17.721148|8.929706|0.085852|0.080788|0.103294|0.089215|0.122646|0.066901|0.054131|0.049885|0.053685|0.061322|0.054291|0.050144|0.057010|0.049044|0.046975|0.047003|0.048635|0.072862|0.062426|0.107570|0.124083|0.214741|0.500000| |3.740016|4.733363|10.118155|6.872424|11.594182|6.401843|7.046238|8.966663|3.983436|3.789889|4.426798|3.551395|3.111782|2.625363|2.486091|2.692303|3.219839|4.746105|4.200522|7.674616|2.988940|2.888050|5.314870|4.522560|2.340794|2.996371|4.940701|4.689318|2.235903|4.455761|8.909750|5.642484|4.954268|5.648041|8.919112|17.728909|0.091096|0.092181|0.108592|0.113559|0.149209|0.087270|0.066282|0.061296|0.068928|0.084395|0.071775|0.060984|0.070134|0.059396|0.057932|0.058839|0.061621|0.092222|0.080011|0.124107|0.107547|0.124185|0.215679|0.500000| 1703.957649 -12258.443177 4942.746181 -223.211957 -5834.951304 4128.549519 -1706.401786 2.001434 408AFFFFFFFFFFE4 456DED00EAF0054D 44EDB19DAF90E386 4198277140000004 B7BA22391F5F0C00 43250C5A3B73485A