Version2.0 2020-02-01T21:12:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 30-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(o1)CN([C@@H](c2ccc3c(c2)OCO3)C(=O)NC4CCCCC4)C(=O)c5ccc(cc5)O C36597406 RHF 6-31G(d) (6D,7F) Cc1ccc(o1)CN([C@@H](c2ccc3c(c2)OCO3)C(=O)NC4CCCCC4)C(=O)c5ccc(cc5)O C01[X(C28H30N2O6)] 192 C1 600 Cc1ccc(o1)CN(C(=O)c1ccc(cc1)O)[C@@H](c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1 Cc1ccc(o1)CN(C(=O)c1ccc(cc1)O)[C@@H](c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1 Cc1oc(CN([C@H](C(=O)NC2CCCCC2)c3ccc4OCOc4c3)C(=O)c5ccc(O)cc5)cc1 InChIKey=TZXFWWHBPNPUGN-SANMLTNESA-N InChI=1S/C28H30N2O6/c1-18-7-13-23(36-18)16-30(28(33)19-8-11-22(31)12-9-19)26(27(32)29-21-5-3-2-4-6-21)20-10-14-24-25(15-20)35-17-34-24/h7-15,21,26,31H,2-6,16-17H2,1H3,(H,29,32)/t26-/m0/s1 InChI=1/C28H30N2O6/c1-18-7-13-23(36-18)16-30(28(33)19-8-11-22(31)12-9-19)26(27(32)29-21-5-3-2-4-6-21)20-10-14-24-25(15-20)35-17-34-24/h7-15,21,26,31H,2-6,16-17H2,1H3,(H,29,32)/t26-/m0/s1/f/h29H Cc1ccc(o1)CN([C@@H](c2ccc3c(c2)OCO3)C(=O)NC4CCCCC4)C(=O)c5ccc(cc5)O C01[X(C28H30N2O6)] 192 C01 600 Cc1ccc(o1)CN(C(=O)c1ccc(cc1)O)[C@@H](c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1 Cc1ccc(o1)CN(C(=O)c1ccc(cc1)O)[C@@H](c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1 Cc1oc(CN([C@H](C(=O)NC2CCCCC2)c3ccc4OCOc4c3)C(=O)c5ccc(O)cc5)cc1 InChIKey=TZXFWWHBPNPUGN-SANMLTNESA-N InChI=1S/C28H30N2O6/c1-18-7-13-23(36-18)16-30(28(33)19-8-11-22(31)12-9-19)26(27(32)29-21-5-3-2-4-6-21)20-10-14-24-25(15-20)35-17-34-24/h7-15,21,26,31H,2-6,16-17H2,1H3,(H,29,32)/t26-/m0/s1 InChI=1/C28H30N2O6/c1-18-7-13-23(36-18)16-30(28(33)19-8-11-22(31)12-9-19)26(27(32)29-21-5-3-2-4-6-21)20-10-14-24-25(15-20)35-17-34-24/h7-15,21,26,31H,2-6,16-17H2,1H3,(H,29,32)/t26-/m0/s1/f/h29H 3960.0877289811 -1635.8467514 1-A 18597.5609 130 470 600 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5920.26 0.584251 0.614824 0.615768 0.517597 -1635.262500 -1635.231927 -1635.230983 -1635.329154 3.292671D-04 MUNgauss RevisionA2.0 retrievium 01-Feb-2020 DUDE Cc1ccc(o1)CN([C@@H](c2ccc3c(c2)OCO3)C(=O)NC4CCCCC4)C(=O)c5ccc(cc5)O C36597406 RHF 6-31G(d) (6D,10F) C1 490.210387 |X|Y|Z| 86.961770 93.160372 48.542332 73.264469 32 6 7 8 27 2 3 |36.858105| |12.792156|36.858105| |7.322388|14.213015|36.858105| |5.142093|8.566080|13.209335|36.858105| |5.338420|8.733675|8.573924|14.220647|36.858105| |7.888378|14.123677|8.656884|8.658996|14.158491|73.516695| |3.935708|5.316288|5.137012|7.331905|12.713449|13.932826|36.858105| |3.703966|4.594462|4.155723|5.150440|7.712572|11.836304|13.042689|53.358707| |3.084616|3.689095|3.499608|4.261033|5.479355|8.441982|7.584647|17.849240|36.858105| |2.964948|3.391836|3.134798|3.611053|4.516011|7.573299|5.634472|12.658177|17.695050|0.500000| |2.526460|2.962619|2.900719|3.529910|4.241693|6.457777|5.925390|10.343842|12.428105|0.251876|36.858105| 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|2.611866|2.596403|2.269351|2.327999|2.734216|5.321509|2.929567|5.041626|3.663782|0.123772|3.158001|2.877578|2.504922|2.390896|2.548035|2.919465|4.059319|2.076340|3.738220|3.161198|5.929974|3.545625|2.286128|2.026873|1.801853|1.698438|1.843377|2.085224|4.457402|6.864705|6.851438|7.956538|13.727101|36.858105| |3.008205|3.012080|2.600889|2.661573|3.159375|6.234685|3.322491|5.896627|4.342147|0.152126|3.484307|3.049195|2.582689|2.466456|2.683183|3.186036|4.230689|2.119367|3.804010|3.849370|7.575133|4.139346|2.656566|2.290695|2.023430|1.906065|2.102917|2.406127|5.015327|7.258273|7.902321|6.880326|7.915935|13.718422|36.858105| |3.497062|3.657405|3.103241|3.253373|4.061403|8.067172|4.374522|8.530589|5.961727|0.215569|4.325396|3.704550|2.986865|2.778843|3.016395|3.710629|4.599860|2.283782|4.172549|4.963768|9.709989|5.014426|3.082474|2.579253|2.226474|2.106908|2.357310|2.786872|7.504503|9.626831|13.664210|7.952252|6.874563|7.954719|13.803402|36.858105| |2.299015|2.250207|1.994234|2.022255|2.312015|4.467845|2.433454|4.013713|2.967915|0.097338|2.640881|2.426405|2.173485|2.112065|2.252034|2.521489|3.682405|1.899578|3.375165|2.666897|5.027853|3.081651|2.038759|1.837345|1.660740|1.564790|1.684362|1.868356|3.388893|5.412333|4.615099|5.228931|7.948927|14.130826|8.141216|5.283485|73.516695| |17.554631|8.933373|5.786553|4.475757|4.831858|12.474290|3.769965|4.847956|2.915375|0.078303|2.432231|2.366561|2.027824|1.838245|1.866940|2.106489|2.951755|1.542599|2.893366|2.914950|5.581841|3.497426|2.387120|2.011856|1.852631|1.927515|2.250727|2.554482|3.715832|6.839189|3.379814|2.928009|2.620745|2.630698|2.952747|3.400830|4.111978|0.500000| |17.553563|8.936544|5.807291|4.488862|4.837289|12.432164|3.751012|5.099964|3.189001|0.087397|2.564550|2.398908|2.039661|1.881743|1.957101|2.250438|3.103510|1.595999|2.950352|3.342469|6.814935|3.902673|2.704687|2.222416|2.052809|2.125182|2.535767|2.876478|3.772526|6.410711|3.610842|3.014324|2.754154|2.895443|3.425132|3.948327|4.525305|0.301753|0.500000| |17.592186|8.984483|6.838836|4.617173|4.428864|10.205507|3.351244|4.249686|2.692376|0.071878|2.258296|2.160006|1.871037|1.725219|1.772379|1.999065|2.833617|1.472915|2.735051|2.850670|5.578665|3.509685|2.495627|2.088246|1.964561|2.090999|2.501171|2.771376|3.062703|5.409413|2.828868|2.446802|2.238489|2.300453|2.615958|2.956166|3.672940|0.300473|0.300579|0.500000| |6.324139|8.834787|17.792828|8.432184|5.842970|10.470211|4.031610|4.605386|2.969108|0.075052|2.532189|2.427709|2.096320|1.926269|1.974591|2.228563|3.136113|1.623105|3.037153|3.309365|6.186466|4.340352|3.163904|2.595149|2.435324|2.719627|3.399762|3.880365|3.027081|5.281847|2.638094|2.252874|2.017791|2.040069|2.314875|2.684945|3.239492|0.140886|0.141589|0.189684|0.500000| |4.033186|5.839857|8.433563|17.793188|8.832183|10.472022|6.347506|6.152778|3.985654|0.092915|3.479431|3.370724|2.829467|2.541237|2.582493|2.947375|3.979747|2.041774|3.902560|4.499004|7.468742|6.384687|4.357277|3.488165|3.048930|3.376575|4.151170|5.538235|3.622969|6.207251|2.947012|2.474730|2.148205|2.122362|2.396944|2.874865|3.311929|0.100102|0.100412|0.104982|0.192865|0.500000| |3.697178|4.779562|4.555872|6.036858|8.989877|11.949460|17.643318|12.510167|5.824778|0.130238|5.150383|5.755446|4.249149|3.389055|3.248350|3.742698|4.697798|2.449025|4.920003|4.733955|7.298867|5.756492|3.338630|2.826444|2.367486|2.365583|2.644969|3.338878|7.613558|14.890550|4.768507|3.915928|3.067214|2.813132|3.080179|3.939598|4.171861|0.102747|0.096043|0.087976|0.102110|0.149520|0.500000| |3.372032|4.449133|4.645844|6.899241|9.050727|10.259917|17.624018|12.414430|7.442367|0.147081|6.580832|6.561340|4.672148|3.861588|3.860162|4.656474|5.462563|2.750307|5.465508|6.711371|9.186843|8.844115|4.658046|3.786079|3.004497|2.980876|3.359226|4.584306|5.831117|9.382002|4.180323|3.376998|2.764756|2.636409|2.963719|3.759238|3.967977|0.088725|0.089608|0.082684|0.105541|0.191220|0.303295|0.500000| |2.618303|3.098224|3.010990|3.714717|4.615819|6.926794|7.242855|10.350507|6.888087|0.153391|8.946963|17.772925|8.945295|5.731516|5.018459|5.625532|6.597785|3.454335|7.418910|4.733013|6.776928|5.967354|3.302630|2.976539|2.412947|2.292274|2.434131|3.016738|6.538751|11.059985|4.744906|4.180274|3.265939|2.909396|3.071839|3.800087|4.319729|0.072318|0.071465|0.064517|0.072243|0.100855|0.217922|0.209046|0.500000| |1.960288|2.230447|2.221572|2.622606|2.956223|4.625815|3.830331|5.295117|4.035537|0.100469|5.588459|8.796055|17.747319|8.944023|5.644437|4.893010|7.766755|4.651020|12.140626|3.249678|4.855843|4.463397|2.674650|2.623077|2.176437|2.037559|2.063268|2.432131|3.637635|6.395873|3.134218|3.032731|2.577240|2.314501|2.351525|2.686823|3.601689|0.054317|0.053632|0.049830|0.055640|0.074147|0.112598|0.116040|0.214652|0.500000| |2.190211|2.482047|2.455084|2.844393|3.188064|5.095952|3.807195|6.238967|6.982190|0.195896|8.748635|5.610786|4.892165|5.643916|8.985159|17.731324|12.269948|4.676821|7.785131|6.526653|9.083484|8.802809|4.870566|4.711170|3.508783|2.923858|2.963890|3.586622|3.811521|5.633849|3.765642|3.269203|2.955867|2.974049|3.318353|3.791326|4.617616|0.057737|0.063083|0.055579|0.061449|0.078886|0.092733|0.114931|0.123351|0.106530|0.500000| |1.487839|1.643876|1.663544|1.883514|2.000439|3.230151|2.311960|3.311989|2.816638|0.075643|3.568567|3.580735|4.407593|6.304578|6.304775|4.412583|16.592925|17.671607|16.595431|2.625888|4.081144|3.850092|2.544679|2.818105|2.406648|2.101153|1.981598|2.193397|2.237413|3.717268|2.155667|2.083723|1.942771|1.868917|1.914362|2.052657|3.067611|0.040291|0.041648|0.038816|0.043130|0.054092|0.062188|0.070215|0.083765|0.110626|0.111304|0.500000| |1.514151|1.657308|1.647316|1.849506|2.004345|3.290508|2.339152|3.466873|2.953488|0.081971|3.760944|3.779119|4.659268|6.692817|6.690399|4.658275|16.563385|17.593816|16.563093|2.640522|4.141416|3.693741|2.390383|2.533969|2.166890|1.908778|1.846331|2.058028|2.409027|3.983666|2.379894|2.356327|2.215266|2.105496|2.114987|2.241789|3.455177|0.041272|0.042682|0.039218|0.042431|0.052145|0.063374|0.069238|0.088010|0.115836|0.116372|0.297140|0.500000| |2.585895|3.135958|3.308663|4.204887|4.513006|6.430595|5.396497|7.369331|7.336524|0.154687|7.683929|5.723570|4.615022|4.552059|5.368274|7.177014|7.590818|3.456808|6.405324|9.440385|10.889378|26.083801|8.998088|7.423896|4.695176|4.124186|4.351861|6.252579|3.934535|5.993368|3.420837|2.851670|2.489930|2.478821|2.817858|3.380968|3.838188|0.066649|0.072112|0.065898|0.081562|0.124362|0.121003|0.193416|0.137705|0.105703|0.192417|0.089053|0.083550|0.500000| |2.676981|3.116151|3.288111|3.724719|3.722190|5.890197|3.682665|5.236272|4.705360|0.121162|4.031081|3.226126|2.783763|2.829368|3.324925|4.118638|5.365859|2.501115|4.360782|7.467319|13.724048|12.669434|17.596496|8.888728|6.833425|5.701414|6.859279|8.918973|3.091683|4.724595|2.949186|2.463118|2.269605|2.398612|2.835536|3.242241|3.826176|0.066410|0.077482|0.069973|0.084525|0.105501|0.084880|0.111278|0.083623|0.067898|0.131935|0.066309|0.063606|0.183169|0.500000| |2.068775|2.368775|2.497355|2.878285|2.906799|4.540701|3.108637|4.379656|4.036525|0.103498|4.153968|3.382268|3.126115|3.414719|4.216812|4.870410|7.222081|3.218122|5.386612|5.123457|7.913194|9.710553|8.839325|17.536338|8.802936|5.481114|4.838683|5.498802|2.656975|4.163599|2.527271|2.208872|2.043895|2.102619|2.365643|2.634879|3.398787|0.053148|0.058725|0.054374|0.064953|0.084658|0.075142|0.098114|0.083111|0.075078|0.157773|0.087692|0.078714|0.195895|0.215115|0.500000| |2.132429|2.501206|2.734051|3.261986|3.166990|4.756070|3.364847|4.412826|3.835615|0.093379|4.002935|3.467695|3.215281|3.372477|3.855164|4.278485|6.365568|3.012846|5.318215|4.755164|7.149387|9.698457|8.853773|17.472021|8.850135|6.772812|5.665839|6.803273|2.635122|4.226353|2.405046|2.102484|1.913093|1.932603|2.154993|2.438571|3.106712|0.054772|0.059173|0.056387|0.071461|0.101092|0.081520|0.111383|0.087127|0.078734|0.123580|0.083254|0.072719|0.218266|0.174148|0.302623|0.500000| |2.016809|2.262116|2.425684|2.655383|2.556800|4.124924|2.541260|3.491438|2.968303|0.078372|2.842476|2.443019|2.261538|2.376780|2.738590|3.064524|4.767663|2.283443|3.874324|3.781949|6.656286|6.277844|6.785309|8.859621|17.503606|8.852961|6.784673|5.658161|2.192107|3.502232|2.115718|1.863160|1.758231|1.842037|2.081795|2.262805|3.038991|0.051050|0.057460|0.054386|0.065419|0.077952|0.062190|0.077117|0.063157|0.056567|0.095521|0.063122|0.058011|0.116024|0.201301|0.214966|0.173811|0.500000| |1.823861|2.056353|2.225369|2.480769|2.377411|3.772984|2.416121|3.248519|2.735144|0.070979|2.759972|2.442116|2.328457|2.479615|2.813185|3.009895|4.996810|2.430719|4.122713|3.303199|5.519897|5.647724|5.495129|8.837737|17.540447|8.804468|5.490459|4.840021|2.046091|3.320252|1.944434|1.737042|1.629163|1.675920|1.856623|2.021966|2.764906|0.046794|0.051169|0.049229|0.060143|0.074647|0.060155|0.074914|0.062668|0.058639|0.090561|0.068901|0.060688|0.113483|0.140106|0.212037|0.215236|0.303585|0.500000| |1.972520|2.220289|2.477383|2.672198|2.437482|3.909274|2.338260|3.053945|2.445316|0.063370|2.346685|2.118766|1.978347|2.022330|2.215500|2.408923|3.816488|1.910820|3.337753|2.989731|5.262962|4.856660|4.831159|5.485009|8.822446|17.535973|8.808082|5.484530|1.939032|3.185212|1.830617|1.626340|1.526139|1.578398|1.761220|1.920037|2.610042|0.049823|0.054896|0.054461|0.069331|0.081157|0.058228|0.071058|0.056332|0.050800|0.071022|0.053369|0.048660|0.093070|0.127611|0.123123|0.139184|0.215140|0.211445|0.500000| |2.065001|2.388964|2.716469|3.070600|2.765807|4.274811|2.696264|3.420338|2.736590|0.068832|2.682677|2.447376|2.284887|2.317661|2.511363|2.719704|4.252698|2.132654|3.791242|3.334563|5.586582|5.742000|5.643511|6.763082|8.851775|17.494327|8.850396|6.775587|2.127108|3.506951|1.958461|1.731859|1.599570|1.630388|1.812793|2.012327|2.664169|0.052433|0.056644|0.056430|0.074939|0.097310|0.066887|0.084825|0.064926|0.058584|0.078251|0.059653|0.053412|0.114436|0.131696|0.138997|0.199083|0.173781|0.214733|0.303342|0.500000| |2.554052|2.916000|3.265754|3.458263|3.126077|5.062299|2.864649|3.782501|3.021713|0.078385|2.703918|2.367608|2.121103|2.124099|2.354544|2.689216|3.924411|1.931478|3.404060|3.989726|7.548815|6.248133|6.795653|5.664399|6.785924|8.850077|17.499933|8.852186|2.357049|3.791460|2.230407|1.925000|1.797748|1.889348|2.174042|2.409034|3.088044|0.062529|0.072265|0.070194|0.090567|0.101479|0.068980|0.085158|0.063693|0.053860|0.080624|0.052528|0.049609|0.108900|0.202430|0.126855|0.131219|0.199576|0.139261|0.214689|0.173722|0.500000| |2.574683|3.006994|3.566287|3.824789|3.242488|5.108081|2.909259|3.645021|2.800227|0.070921|2.559084|2.320973|2.093303|2.061287|2.219777|2.482790|3.673855|1.846671|3.317537|3.527227|6.357293|5.603911|5.494978|4.836299|5.491392|8.809899|17.540045|8.831620|2.272123|3.740924|2.091440|1.818549|1.679646|1.733317|1.963410|2.194300|2.823699|0.063285|0.070412|0.071819|0.102313|0.119217|0.070998|0.087867|0.063456|0.053946|0.071797|0.050525|0.047192|0.103037|0.140554|0.106585|0.126794|0.139316|0.123117|0.211278|0.214651|0.303724|0.500000| |2.790696|3.473819|4.139919|5.246934|4.490764|6.365605|4.237776|5.039086|3.948893|0.093322|3.643106|3.263056|2.848971|2.751370|2.963114|3.406581|4.692275|2.320706|4.270568|5.179247|8.267733|9.587123|8.877423|6.823619|5.682166|6.787960|8.835268|17.486057|2.932048|4.757771|2.574001|2.190321|1.962576|1.985503|2.254908|2.620303|3.156539|0.069535|0.075479|0.074357|0.108363|0.179730|0.098737|0.140549|0.088528|0.071952|0.095607|0.062676|0.058000|0.179865|0.174711|0.140022|0.201571|0.131379|0.127234|0.139268|0.199792|0.173562|0.214186|0.500000| |3.441415|4.356853|5.173618|6.123531|5.230945|7.754355|4.467369|5.545603|4.266578|0.103506|3.561818|3.090750|2.624583|2.519969|2.752735|3.272678|4.347770|2.135188|3.889389|6.122358|11.246282|9.546019|8.875415|5.510121|4.840904|5.483062|8.790718|17.585779|3.222934|5.106479|2.880386|2.386015|2.147345|2.219650|2.598815|3.055144|3.509600|0.082290|0.095130|0.091145|0.132828|0.181257|0.100634|0.135077|0.085229|0.066102|0.094682|0.056846|0.054453|0.154118|0.216688|0.123726|0.139988|0.126725|0.106676|0.122989|0.139183|0.214293|0.211458|0.302608|0.500000| |2.673927|2.805480|2.470200|2.653369|3.261714|6.114271|3.857333|6.654886|4.248927|0.129286|3.943339|4.065927|3.444679|3.008132|2.961160|3.297508|4.478866|2.374372|4.562413|3.244996|5.533847|3.726830|2.293312|2.050127|1.780202|1.698926|1.830976|2.128037|7.202114|12.978414|8.946493|17.742885|8.937786|5.656237|4.958211|5.657442|7.490434|0.077678|0.076949|0.064482|0.060365|0.067332|0.112616|0.093144|0.124321|0.091237|0.085047|0.058369|0.066236|0.076000|0.063361|0.058276|0.056422|0.048933|0.046326|0.043307|0.046527|0.050384|0.048325|0.058626|0.062476|0.500000| |2.277914|2.285103|2.026701|2.103690|2.461395|4.688564|2.715204|4.502369|3.171790|0.101025|2.948605|2.870037|2.578906|2.418225|2.468450|2.702593|3.935621|2.084533|3.830065|2.647334|4.722968|3.087478|1.981215|1.799233|1.599992|1.515831|1.620760|1.828119|4.131933|6.967015|5.629549|8.913379|17.689528|8.893008|5.631013|4.950637|12.740671|0.065488|0.067472|0.056235|0.050840|0.053929|0.075887|0.068258|0.082006|0.068029|0.073354|0.051829|0.059603|0.061887|0.056225|0.051766|0.048683|0.044780|0.041893|0.039194|0.041034|0.045412|0.042713|0.049463|0.053364|0.215191|0.500000| |2.926659|2.884252|2.514007|2.531995|2.925060|5.763593|2.985747|5.091273|3.847390|0.131169|3.119369|2.711207|2.332824|2.263991|2.488178|2.937694|3.997717|1.995146|3.535473|3.649221|7.459799|3.986468|2.637075|2.274790|2.039681|1.919666|2.123766|2.391187|4.073901|6.055655|5.619854|4.958051|5.648551|8.948761|17.742179|8.891630|13.297759|0.078467|0.094141|0.071833|0.062987|0.063664|0.076216|0.075308|0.075093|0.059095|0.087006|0.050550|0.055251|0.074398|0.079860|0.065281|0.058724|0.059067|0.051857|0.049602|0.050230|0.061892|0.054977|0.061417|0.071815|0.107654|0.124199|0.500000| |3.915557|4.200223|3.548216|3.715906|4.656522|9.298354|4.783960|9.229004|6.596141|0.227967|4.423882|3.671409|2.931550|2.742965|3.018777|3.791500|4.603667|2.258225|4.109561|6.107492|13.257245|5.815413|3.574044|2.875855|2.470435|2.347302|2.685447|3.228880|6.897360|8.877816|8.887988|5.649630|4.953844|5.659983|8.966565|17.729990|7.589055|0.101574|0.125302|0.091256|0.084274|0.089929|0.113649|0.114304|0.103966|0.072790|0.109963|0.056874|0.060764|0.104614|0.106303|0.080608|0.074470|0.070056|0.061341|0.059010|0.061678|0.076846|0.068947|0.082614|0.100698|0.124273|0.107502|0.214896|0.500000| 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