Version2.4 2021-05-21T00:07:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCOC(=O)c1c2c(sc1NC(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4)CCCCC2 C04628781 RHF 6-31G(d) (6D,7F) CCCOC(=O)c1c2c(sc1NC(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4)CCCCC2 C01[X(C22H26N1O5S1)] 159 C1 491 CCCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)[O-])C3)sc2c1CCCCC2 CCCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)[O-])C3)sc2c1CCCCC2 CCCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3C[C@H](C=C3)[C@@H]2C([O-])=O)sc4CCCCCc14 InChIKey=INVWZBUELNTXFW-GFOFROLCSA-M InChI=1S/C22H27NO5S/c1-2-10-28-22(27)18-14-6-4-3-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h8-9,12-13,16-17H,2-7,10-11H2,1H3,(H,23,24)(H,25,26)/p-1/t12-,13+,16-,17+/m1/s1 InChI=1/C22H27NO5S/c1-2-10-28-22(27)18-14-6-4-3-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h8-9,12-13,16-17H,2-7,10-11H2,1H3,(H,23,24)(H,25,26)/p-1/t12-,13+,16-,17+/m1/s1/fC22H26NO5S/h23H/q-1 CCCOC(=O)c1c2c(sc1NC(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4)CCCCC2 C01[X(C22H26N1O5S1)] 159 C01 491 CCCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)[O-])C3)sc2c1CCCCC2 CCCOC(=O)[C]1[C](SC2=[C]1CCCCC2)NC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@@H]1[C]([O])=O)C2 CCCOC(=O)[C]1[C](NC(=O)[C@@H]2[C@H]3C[C@H](C=C3)[C@@H]2C([O])=O)SC4=C1CCCCC4 InChIKey=RWPHWICAHFKENT-GFOFROLCSA-N InChI=1S/C22H26NO5S/c1-2-10-28-22(27)18-14-6-4-3-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h8-9,12-13,16-17H,2-7,10-11H2,1H3,(H,23,24)/t12-,13+,16-,17+/m1/s1 InChI=1/C22H26NO5S/c1-2-10-28-22(27)18-14-6-4-3-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h8-9,12-13,16-17H,2-7,10-11H2,1H3,(H,23,24)/t12-,13+,16-,17+/m1/s1/f/h23H 3096.2789623130 -1674.5701702 1-A 13621.0327 111 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|1.944913|2.278968|2.572164|5.584758|3.701085|6.044873|5.000287|7.343402|12.594899|48.657155|4.807701|4.915337|3.245797|6.211256|2.577817|0.069201|2.334334|0.065418|1.989587|2.033629|0.051414|2.277850|0.058941|2.358854|4.505922|3.887360|2.161721|2.357125|36.858105| |1.877389|2.174655|2.450000|5.202964|3.417221|5.770429|4.266111|6.151893|7.484962|33.463369|3.858287|4.121716|2.711083|5.049699|2.237692|0.061259|2.025935|0.056836|1.766895|1.799185|0.046047|2.012335|0.053069|2.084707|4.018986|3.441363|1.876020|2.015828|12.426111|36.858105| |1.857529|2.120161|2.435640|5.046619|3.397822|6.069497|3.994741|5.731192|5.822854|27.178478|3.428245|3.740693|2.428512|4.406706|2.048178|0.055821|1.849584|0.051186|1.641282|1.695779|0.043881|1.893891|0.050143|2.003973|3.889011|3.345834|1.762864|1.858105|7.403639|12.418242|36.858105| |2.061181|2.366029|2.817882|5.879231|4.201519|7.841109|4.884706|7.420084|6.349705|28.835160|3.900633|4.178141|2.625843|4.647039|2.204338|0.059481|1.956889|0.053300|1.741143|1.832470|0.047506|2.072035|0.054618|2.251613|4.440675|3.762690|1.904810|1.982037|6.440457|7.365162|12.429060|36.858105| |2.458083|2.912570|3.605342|7.927642|6.160035|11.341633|7.284116|12.546130|7.496766|33.435866|5.026775|5.138439|3.065960|5.271281|2.535924|0.068964|2.180964|0.058998|1.932600|2.043098|0.052686|2.375583|0.062919|2.605001|5.309563|4.248303|2.091241|2.172309|5.957617|6.243289|7.334425|12.426833|36.858105| |17.511182|8.743914|6.839607|8.290661|3.760317|6.612459|2.983182|2.522905|2.205623|15.850037|2.775568|4.044930|2.596618|4.009046|2.671674|0.078632|2.215660|0.057567|2.227884|2.397668|0.066161|2.898858|0.089431|3.157839|6.750286|4.960654|2.130751|2.048102|1.897321|1.860211|1.861477|2.066018|2.460188|0.500000| |17.547575|8.791668|6.857969|8.327450|3.772549|6.529104|3.027138|2.502815|2.212386|16.353715|2.907299|4.431277|2.870833|4.330049|3.064457|0.088344|2.508571|0.063504|2.582322|2.890062|0.081330|3.563591|0.112559|4.055643|8.763358|6.335543|2.501160|2.334685|1.887448|1.807239|1.800366|2.013983|2.375850|0.301079|0.500000| |17.539502|8.783898|5.500529|7.471894|3.320730|5.557822|2.783601|2.335178|2.101124|15.679231|2.728529|4.164701|2.773849|4.234460|3.007540|0.090976|2.484054|0.064163|2.573037|2.737506|0.076166|3.332353|0.108816|3.450366|7.123892|5.317377|2.337650|2.234102|1.811556|1.749967|1.717068|1.876597|2.204834|0.301638|0.301787|0.500000| |8.824611|17.513788|8.910827|13.039064|4.942491|7.588541|3.983919|3.178524|2.778347|20.658135|3.811350|5.716104|3.541760|5.313168|3.569961|0.111157|2.790361|0.073252|2.695492|2.811478|0.074123|3.602217|0.112071|3.700737|8.209557|5.428227|2.480472|2.468339|2.311715|2.235442|2.156048|2.365287|2.920857|0.209337|0.172783|0.211986|0.500000| |8.843123|17.614910|9.011818|13.186596|4.982660|7.496003|4.090746|3.140215|2.790679|21.768490|4.166132|6.961375|4.326204|6.107560|4.678870|0.143503|3.435376|0.086300|3.385215|3.699664|0.097295|5.169769|0.170598|5.443028|12.974419|7.403986|3.118345|3.013680|2.293158|2.145148|2.064257|2.291417|2.786969|0.172565|0.212072|0.211083|0.301526|0.500000| |6.861084|8.853970|17.666847|16.610154|7.271368|12.523043|4.856439|3.678796|3.053508|22.107298|4.318316|6.381432|3.680543|5.402043|3.576073|0.098693|2.791647|0.070234|2.683469|3.070832|0.082259|3.991026|0.114449|5.065294|13.236130|7.568731|2.812625|2.672249|2.472286|2.324747|2.336479|2.737283|3.417484|0.168399|0.203575|0.140319|0.174048|0.215758|0.500000| |6.821969|8.802267|17.585664|16.526749|7.260315|13.269762|4.711830|3.764174|3.049050|20.987748|3.937572|5.384520|3.157749|4.826063|2.995125|0.085795|2.406182|0.062519|2.292952|2.498540|0.066643|3.117105|0.090377|3.571441|8.274360|5.489612|2.315051|2.267112|2.503665|2.449887|2.483861|2.883832|3.703823|0.201801|0.167664|0.139777|0.212064|0.174554|0.299858|0.500000| |3.929362|5.397588|6.022553|14.745893|6.977152|9.067129|7.084106|4.655546|4.208890|37.214276|9.246223|25.461358|9.392516|10.863749|7.403144|0.184909|4.715808|0.114448|3.972398|4.524652|0.107756|6.846622|0.167281|7.848069|19.399697|9.723723|4.282537|4.363069|3.170515|2.746990|2.570260|2.918728|3.613466|0.094829|0.108097|0.097871|0.133966|0.181204|0.167454|0.128189|0.500000| |2.237055|2.451097|2.292940|4.289747|2.228271|3.560279|2.313674|2.029377|2.071652|17.905844|2.703944|4.478844|4.089937|6.882312|5.627080|0.140754|8.683112|0.199993|17.553109|8.633109|0.198654|5.630759|0.143109|4.023798|5.910560|6.832803|7.181480|7.217659|1.844190|1.643623|1.529442|1.611242|1.764031|0.055224|0.063264|0.063114|0.065042|0.079051|0.064999|0.056387|0.090934|0.500000| |2.715062|3.020563|2.702978|5.022221|2.507740|3.943032|2.552234|2.182333|2.187421|18.862333|2.983422|5.132496|4.627045|7.251309|7.237096|0.206773|8.617135|0.196708|17.506267|8.620363|0.196524|7.286999|0.214715|4.612227|6.959918|7.187217|5.699397|5.699152|1.913472|1.721927|1.600559|1.692614|1.890899|0.065509|0.075721|0.077933|0.080316|0.101020|0.075431|0.065341|0.106924|0.298476|0.500000| |2.271835|2.501033|2.526929|4.758658|2.602582|4.232912|2.714890|2.367718|2.394622|20.536252|3.155179|5.151951|4.397928|7.189365|5.056004|0.110632|5.695224|0.123940|5.689813|8.292785|0.201705|5.980340|0.128136|5.705666|7.516061|12.033915|17.775911|8.844751|2.095406|1.820624|1.730851|1.882505|2.044744|0.056594|0.066628|0.061043|0.063839|0.079279|0.075494|0.061760|0.107239|0.149974|0.122382|0.500000| |2.093117|2.386331|2.411781|4.801367|2.656090|4.190897|2.977239|2.649957|2.840494|26.614187|3.708513|5.963485|5.919170|11.658887|5.973010|0.128242|8.269601|0.200830|5.693002|5.691430|0.124071|5.005764|0.110556|4.266432|6.407121|7.375183|8.840356|17.752238|2.501133|2.104763|1.925905|2.040797|2.204785|0.052769|0.059099|0.056499|0.063305|0.074973|0.068894|0.059468|0.110573|0.150748|0.122331|0.200501|0.500000| |1.858950|2.173663|2.394236|5.160715|3.284629|5.287039|4.348329|5.636359|8.993867|49.330206|4.504617|4.781670|3.291155|6.541316|2.609653|0.070331|2.406788|0.068646|2.029252|2.039244|0.051264|2.260079|0.058419|2.286247|4.300958|3.762386|2.176503|2.415519|17.536482|8.892445|5.492061|4.726487|4.559046|0.050104|0.049993|0.048600|0.061636|0.061372|0.063758|0.064203|0.084353|0.052499|0.054146|0.058126|0.071935|0.500000| |1.831194|2.115631|2.392956|5.080318|3.376084|5.672467|4.387263|6.093375|8.835964|41.048234|4.238643|4.493460|3.010843|5.755155|2.428054|0.064293|2.231908|0.062100|1.915040|1.975863|0.050205|2.182289|0.056108|2.284541|4.311348|3.831718|2.129641|2.305260|17.491929|8.809137|6.984250|6.391684|5.316983|0.049634|0.049891|0.047369|0.058861|0.059293|0.065073|0.064715|0.081807|0.049665|0.050758|0.058117|0.068609|0.305207|0.500000| |1.994859|2.334554|2.616841|5.623064|3.639613|6.028623|4.518376|6.336037|7.168828|33.615187|4.036612|4.304837|2.802801|5.169457|2.316016|0.064383|2.071880|0.058338|1.808615|1.829459|0.046762|2.067702|0.055036|2.125194|4.139205|3.464975|1.881388|2.023771|8.913207|17.546979|8.812840|6.304891|6.338546|0.055047|0.052729|0.051688|0.067727|0.063523|0.067648|0.073059|0.079645|0.046487|0.049400|0.050275|0.058084|0.207410|0.174260|0.500000| |1.706727|1.952407|2.159455|4.493289|2.867922|4.868591|3.467230|4.584063|5.527942|28.461975|3.258130|3.616096|2.445695|4.613563|2.051442|0.056300|1.891363|0.053505|1.656803|1.672537|0.042925|1.844690|0.048764|1.890399|3.596910|3.142955|1.747693|1.883547|8.846081|17.509640|8.879947|5.476072|4.627313|0.047004|0.045687|0.044581|0.055872|0.053687|0.057135|0.059969|0.067169|0.043163|0.044868|0.047154|0.054885|0.225567|0.204496|0.304105|0.500000| |1.833955|2.077104|2.371015|4.834039|3.192741|5.772625|3.590393|4.838761|4.681586|23.479654|3.072057|3.432103|2.234124|4.019323|1.915715|0.052769|1.729415|0.047940|1.549979|1.595085|0.041490|1.781216|0.047654|1.877381|3.655943|3.129487|1.640017|1.720571|5.487717|8.879566|17.502373|8.843571|6.409507|0.051560|0.049067|0.047178|0.059218|0.055572|0.062580|0.068260|0.066294|0.040162|0.042302|0.044631|0.049146|0.123965|0.140269|0.224155|0.206417|0.500000| |1.696588|1.911493|2.173804|4.421888|2.928547|5.272517|3.385871|4.565776|4.813829|24.167709|3.006126|3.363255|2.226639|4.072774|1.897591|0.051415|1.739384|0.048173|1.549841|1.601752|0.041596|1.765022|0.046601|1.865798|3.572980|3.152877|1.678122|1.765811|6.354190|8.846627|17.497365|8.903463|5.447375|0.047170|0.046003|0.043778|0.053654|0.051998|0.058657|0.061325|0.064407|0.040407|0.041812|0.046076|0.051164|0.138957|0.189755|0.175119|0.225699|0.304144|0.500000| |2.000197|2.253948|2.687660|5.413015|3.802687|7.453309|4.096646|5.510834|4.693724|23.639995|3.309412|3.690008|2.338648|4.099132|2.009623|0.054380|1.792542|0.048653|1.617977|1.709250|0.044734|1.921418|0.051022|2.100930|4.141087|3.543723|1.766305|1.817145|4.736340|5.464860|8.921738|17.514994|8.891634|0.056312|0.054502|0.050492|0.062352|0.060033|0.073052|0.077875|0.073138|0.041744|0.043836|0.048769|0.051666|0.104017|0.133620|0.136696|0.124054|0.223404|0.211469|0.500000| |2.001152|2.290108|2.719513|5.660882|4.041322|7.475398|4.817396|7.064930|6.556136|30.357525|3.991678|4.279298|2.712339|4.836137|2.261145|0.060089|2.022479|0.054836|1.790431|1.898572|0.049124|2.131259|0.055494|2.333844|4.547417|3.943916|2.004397|2.085205|6.689142|6.414482|8.828617|17.537522|8.898966|0.055177|0.054923|0.050691|0.062766|0.062481|0.074908|0.075827|0.082600|0.046133|0.047882|0.055485|0.060212|0.135174|0.209950|0.146111|0.139553|0.174509|0.222472|0.304933|0.500000| |2.633433|3.094575|3.991234|8.508914|6.992035|15.124170|6.988839|9.005874|5.727968|29.246153|4.728051|5.055880|2.982300|5.004855|2.517219|0.068125|2.149727|0.057412|1.930667|2.072886|0.053905|2.422979|0.064384|2.727928|5.651216|4.474488|2.109011|2.152792|4.593118|4.640683|5.480417|8.920652|17.675715|0.073723|0.071437|0.064588|0.084365|0.081193|0.107239|0.116126|0.102707|0.048853|0.052504|0.057723|0.060122|0.102981|0.120259|0.129844|0.102548|0.139905|0.124168|0.227431|0.207874|0.500000| |2.492740|2.952900|3.596350|7.809745|5.680528|10.293678|6.225011|8.871279|6.149337|29.751569|4.494145|4.760441|2.875549|4.939280|2.418941|0.067078|2.081092|0.056735|1.857710|1.940625|0.050198|2.257220|0.060705|2.433775|4.970242|3.941361|1.958083|2.037093|5.223095|6.088101|6.909471|8.807494|17.468329|0.070200|0.065800|0.062339|0.084381|0.077141|0.091696|0.105499|0.093506|0.047129|0.051041|0.052794|0.057034|0.117108|0.124913|0.192289|0.128096|0.192527|0.139633|0.205217|0.174029|0.305920|0.500000| 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