Version2.0 2020-07-19T07:39:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C=CCOc1cccc(c1)[C@H]2c3ccc(cc3OC(=C2C#N)N)OC(=O)c4c(c5ccccc5s4)Cl C38701052 RHF 6-31G(d) (6D,7F) C=CCOc1cccc(c1)[C@H]2c3ccc(cc3OC(=C2C#N)N)OC(=O)c4c(c5ccccc5s4)Cl C01[X(C28H19Cl1N2O4S1)] 159 C1 586 C=CCOc1cccc(c1)[C@@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)c1sc2c(c1Cl)cccc2)C#N C=CCOc1cccc(c1)[C@@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)c1sc2c(c1Cl)cccc2)C#N NC1=C(C#N)[C@@H](c2cccc(OCC=C)c2)c3ccc(OC(=O)c4sc5ccccc5c4Cl)cc3O1 InChIKey=DDJQJSUBKOGFJO-DEOSSOPVSA-N InChI=1S/C28H19ClN2O4S/c1-2-12-33-17-7-5-6-16(13-17)24-19-11-10-18(14-22(19)35-27(31)21(24)15-30)34-28(32)26-25(29)20-8-3-4-9-23(20)36-26/h2-11,13-14,24H,1,12,31H2/t24-/m0/s1 InChI=1/C28H19ClN2O4S/c1-2-12-33-17-7-5-6-16(13-17)24-19-11-10-18(14-22(19)35-27(31)21(24)15-30)34-28(32)26-25(29)20-8-3-4-9-23(20)36-26/h2-11,13-14,24H,1,12,31H2/t24-/m0/s1 C=CCOc1cccc(c1)[C@H]2c3ccc(cc3OC(=C2C#N)N)OC(=O)c4c(c5ccccc5s4)Cl C01[X(C28H19Cl1N2O4S1)] 159 C01 586 C=CCOc1cccc(c1)[C@@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)c1sc2c(c1Cl)cccc2)C#N C=CCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]1C(=C(N)O[C]2[C]1[CH][CH][C]([CH]2)OC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl)C#N NC1=C(C#N)[C@@H]([C]2[CH][CH][CH][C]([CH]2)OCC=C)[C]3[CH][CH][C]([CH][C]3O1)OC(=O)C4=C(Cl)[C]5[CH][CH][CH][CH][C]5S4 InChIKey=DDJQJSUBKOGFJO-DEOSSOPVSA-N InChI=1S/C28H19ClN2O4S/c1-2-12-33-17-7-5-6-16(13-17)24-19-11-10-18(14-22(19)35-27(31)21(24)15-30)34-28(32)26-25(29)20-8-3-4-9-23(20)36-26/h2-11,13-14,24H,1,12,31H2/t24-/m0/s1 InChI=1/C28H19ClN2O4S/c1-2-12-33-17-7-5-6-16(13-17)24-19-11-10-18(14-22(19)35-27(31)21(24)15-30)34-28(32)26-25(29)20-8-3-4-9-23(20)36-26/h2-11,13-14,24H,1,12,31H2/t24-/m0/s1 3729.4617731904 -2336.6923909 1-A 32335.2038 133 453 586 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|1.017483|1.093915|1.156230|2.168686|1.295021|1.305949|1.385689|1.464081|1.448435|1.359499|1.515662|0.040777|1.723735|1.834083|2.111036|2.300451|2.106471|1.829753|3.018746|1.519435|1.447175|1.305970|1.649521|1.958832|4.896572|3.093125|5.002999|4.048565|5.045631|7.975597|13.888991|36.858105| |1.008561|1.083831|1.142380|2.153564|1.284470|1.285922|1.362687|1.450552|1.448318|1.358632|1.533430|0.041476|1.746681|1.852412|2.133789|2.341572|2.152304|1.863017|3.079495|1.547879|1.469806|1.326199|1.674898|1.998610|5.012713|3.046573|4.795109|3.987883|4.536656|6.887891|7.902906|13.581159|36.858105| |1.064391|1.148285|1.213372|2.305401|1.380985|1.375940|1.463489|1.574512|1.582007|1.474893|1.695920|0.045885|1.958865|2.084615|2.441497|2.729203|2.482760|2.108253|3.453130|1.716007|1.621662|1.450136|1.820401|2.201466|6.032014|3.594130|5.424214|4.914762|5.201102|7.848095|6.777539|7.881233|13.869121|36.858105| |1.145435|1.243040|1.323042|2.524466|1.524277|1.523536|1.632534|1.766079|1.767017|1.633395|1.895586|0.050874|2.232786|2.403723|2.896133|3.307759|2.926888|2.418934|3.890380|1.903869|1.794936|1.584546|1.972630|2.413509|7.733090|4.839144|6.980381|7.648572|8.133110|13.681124|7.880912|6.904652|8.014305|13.655250|36.858105| |1.247562|1.363185|1.459194|2.823329|1.720616|1.706254|1.841997|2.034035|2.058416|1.877230|2.260896|0.060538|2.753574|2.991554|3.765298|4.554401|3.873582|3.041588|4.756417|2.269282|2.123296|1.837466|2.258422|2.826346|11.952166|6.785179|8.616236|10.860829|7.378415|7.313602|4.836272|4.244620|4.717153|6.786383|10.952618|388.023441| |1.286303|1.407108|1.527124|2.874397|1.759766|1.817843|1.975908|2.082328|1.995059|1.835237|2.033666|0.053139|2.392611|2.618847|3.136368|3.428590|2.985312|2.527500|4.004912|1.968992|1.884032|1.654467|2.051113|2.462653|7.399589|5.837783|11.066403|6.966067|11.079160|6.922985|5.910272|4.147158|3.523439|3.684688|4.809218|31.760051|448.794386| |17.719750|9.109907|5.487261|7.831870|3.390030|3.033299|2.486477|2.275756|2.416420|2.904765|2.117714|0.061274|1.901342|1.934865|1.735778|1.565937|1.543357|1.682523|2.864750|1.707591|1.931773|2.012532|2.778255|2.148064|2.538507|1.392032|2.588511|1.266334|1.203000|1.111757|1.044428|0.982082|0.974880|1.027093|1.100714|8.494269|9.821851|0.500000| |17.693693|9.086902|6.932086|8.886634|3.902711|3.627965|2.891442|2.558787|2.650144|3.178281|2.256297|0.063984|1.994656|1.991422|1.772584|1.611894|1.608298|1.770409|3.046944|1.834336|2.082885|2.194427|3.049171|2.316874|2.596215|1.427065|2.672644|1.290128|1.225465|1.127063|1.057754|0.991308|0.981584|1.034294|1.112201|8.595512|10.060580|0.289263|0.500000| |9.150569|17.685186|8.705481|12.949178|4.866602|3.995012|3.123223|2.861680|3.138256|4.021972|2.668865|0.078080|2.392318|2.501798|2.197479|1.922397|1.865381|2.047653|3.395380|2.007324|2.314109|2.343436|3.138727|2.455087|3.069454|1.676646|3.137676|1.501157|1.412922|1.290684|1.200636|1.120162|1.111530|1.179359|1.276683|9.972037|11.523224|0.218093|0.173398|0.500000| |6.066479|8.934020|17.522257|16.568914|7.134458|6.844173|4.623775|3.768622|3.813102|4.800206|2.979511|0.082186|2.677691|2.767913|2.416587|2.123966|2.075307|2.292232|3.797613|2.233892|2.565252|2.542828|3.336704|2.713843|3.358041|1.864531|3.581497|1.641577|1.550536|1.394634|1.294925|1.194546|1.174077|1.244089|1.361510|10.636752|12.907459|0.130570|0.154802|0.204897|0.500000| |7.249804|8.907040|17.559108|16.483459|7.062914|6.744768|4.578904|3.742809|3.792824|4.775676|2.968635|0.081953|2.560353|2.533462|2.194331|1.972128|1.977099|2.219974|3.787717|2.292475|2.662674|2.761580|3.736392|2.829755|3.110630|1.709374|3.247975|1.513545|1.426381|1.292448|1.201842|1.115382|1.101426|1.167410|1.270062|9.928063|11.770745|0.143012|0.217119|0.172306|0.300623|0.500000| |3.901729|4.690181|7.402913|12.448401|8.874235|17.764421|8.919351|5.643496|4.931351|5.624996|3.533533|0.091311|3.107435|3.051269|2.623627|2.359515|2.375674|2.685526|4.530263|2.696290|3.100762|3.045434|3.926751|3.262785|3.666338|2.039497|3.976531|1.766144|1.660494|1.477505|1.364513|1.250734|1.226485|1.303470|1.437035|11.302538|13.907910|0.089247|0.111160|0.113575|0.227891|0.223664|0.500000| |2.626735|2.986513|3.900486|7.455218|5.668516|8.934458|17.713454|8.966233|5.649823|4.978809|4.079526|0.096681|3.725194|3.458761|2.998736|2.805192|2.929508|3.356893|5.765552|3.374223|3.718913|3.441110|4.240043|4.050990|4.287217|2.400618|4.779841|2.032466|1.898045|1.662084|1.521260|1.380802|1.349748|1.441381|1.607574|12.760011|16.001177|0.063759|0.074547|0.077147|0.114037|0.112994|0.216853|0.500000| |2.251012|2.554261|3.127224|6.513826|4.942197|5.627506|8.953486|17.725120|8.860738|5.650468|6.918742|0.139925|6.326780|4.994122|4.063534|3.907947|4.427489|5.717562|9.879170|5.768043|6.330700|4.959662|5.482608|6.179048|5.559389|2.966841|5.800917|2.420592|2.176648|1.886836|1.687255|1.528484|1.513706|1.647603|1.857332|15.290631|17.669074|0.056067|0.062473|0.068504|0.087251|0.086745|0.124334|0.216229|0.500000| |3.365091|4.138558|4.889514|13.597356|8.971275|5.666737|4.980101|5.635444|8.892473|17.722987|6.996851|0.231570|5.003881|4.819497|3.600171|3.035058|3.062040|3.731785|6.016436|3.747359|5.000932|4.863542|5.920293|4.176601|4.461703|2.307315|4.271832|1.973160|1.779448|1.594988|1.440460|1.333184|1.340177|1.457838|1.605323|13.144950|14.067442|0.083099|0.087362|0.116887|0.120912|0.120747|0.124263|0.107980|0.123731|0.500000| |2.312516|2.730839|3.094374|6.824055|4.495888|3.939874|4.119058|5.038779|6.407860|5.834341|6.992995|0.196397|8.940129|17.724622|8.976638|5.684889|4.966673|5.702774|7.479108|3.947072|4.559430|3.643745|4.188842|4.193322|7.499875|3.698960|6.830952|2.939187|2.526155|2.181712|1.902176|1.723873|1.735136|1.932020|2.201513|18.960755|19.469928|0.059366|0.060467|0.079732|0.086924|0.077623|0.091888|0.097067|0.128025|0.161255|0.500000| |1.834123|2.097182|2.305438|4.693694|2.947161|2.806758|3.002882|3.449402|3.721861|3.377792|4.070952|0.109628|5.607446|8.902966|17.751555|8.918417|5.650240|4.979672|6.521583|3.163177|3.248365|2.664263|3.155241|3.558025|12.853716|6.166202|10.750378|4.500079|3.618802|2.985837|2.490582|2.201387|2.214824|2.528462|3.013815|27.477484|26.559957|0.047964|0.048374|0.061121|0.066320|0.059060|0.069569|0.076622|0.096044|0.092192|0.215133|0.500000| |1.522048|1.679487|1.864414|3.737660|2.409992|2.410375|2.781721|3.379313|3.376664|2.776807|4.080842|0.099740|5.622015|4.969344|5.634942|8.920487|17.758348|8.904306|13.378436|4.934246|4.047211|3.135173|3.613110|5.707352|13.032353|5.537413|8.842402|4.325686|3.420664|2.922680|2.429671|2.185594|2.245201|2.602703|3.063219|28.852887|24.102083|0.039672|0.041412|0.047075|0.052220|0.050229|0.059833|0.074088|0.107737|0.073582|0.107812|0.124143|0.500000| |1.567059|1.690764|1.877959|3.776439|2.434623|2.421911|2.787914|3.404934|3.439298|2.823313|4.221690|0.103319|4.175914|3.236503|2.968464|3.289583|4.275809|5.171222|14.513437|9.502396|5.889216|5.073775|5.841442|26.043991|5.032407|2.502689|4.376601|2.200715|1.947301|1.777644|1.587193|1.485269|1.522975|1.683592|1.840984|15.373206|14.723496|0.040660|0.043509|0.046234|0.050709|0.052336|0.059986|0.073866|0.108139|0.075167|0.079278|0.070681|0.124365|0.500000| |1.723176|1.852361|2.065863|4.192716|2.710210|2.663486|3.029521|3.695433|3.822619|3.167888|4.600634|0.114052|4.013283|3.104970|2.731376|2.862599|3.507590|4.406247|10.865242|9.429410|7.233671|7.610698|8.894707|26.037375|4.352286|2.197167|3.904798|1.934444|1.733013|1.585259|1.429542|1.340696|1.368230|1.498705|1.629458|13.413845|13.307898|0.044474|0.048140|0.050169|0.054827|0.058213|0.065495|0.078863|0.112946|0.084495|0.078914|0.065914|0.096122|0.313668|0.500000| |1.087291|1.173686|1.250478|2.335804|1.403050|1.431323|1.527274|1.601071|1.561202|1.460681|1.608680|0.042844|1.838179|1.971161|2.281968|2.472388|2.238159|1.941453|3.174625|1.592627|1.522144|1.366429|1.719476|2.038282|5.247956|3.542217|6.005860|4.589616|6.669448|8.858717|17.746922|8.937574|5.621527|4.904512|5.618707|28.502841|53.065444|0.029022|0.029454|0.033311|0.036204|0.033494|0.038201|0.042627|0.046550|0.039377|0.051495|0.066507|0.063875|0.042600|0.038613|0.500000| |0.972324|1.041757|1.098165|2.049011|1.218914|1.231676|1.302193|1.366623|1.348957|1.272220|1.402643|0.037786|1.578625|1.672691|1.899844|2.047217|1.892137|1.666312|2.768809|1.405620|1.343090|1.220436|1.548626|1.820943|4.260115|2.670228|4.417435|3.339435|4.072746|5.657736|8.976344|17.728823|8.876956|5.634451|4.969473|24.355723|29.173867|0.026112|0.026346|0.029599|0.031532|0.029480|0.032920|0.036153|0.039526|0.034652|0.043975|0.054950|0.054376|0.038280|0.034775|0.215364|0.500000| |0.958738|1.026562|1.077521|2.026673|1.203524|1.202525|1.269096|1.347386|1.348707|1.270900|1.427459|0.038771|1.609703|1.697105|1.928954|2.098369|1.951012|1.710782|2.851991|1.445572|1.375106|1.249671|1.585828|1.877752|4.395331|2.617786|4.171643|3.279549|3.612516|4.960152|5.643297|8.878176|17.721385|8.982908|5.677226|27.524746|23.669967|0.025806|0.025934|0.029239|0.030688|0.028900|0.031930|0.034907|0.038947|0.034930|0.044398|0.055422|0.056493|0.039773|0.035883|0.124010|0.215168|0.500000| |1.049689|1.130754|1.191046|2.269486|1.356324|1.343514|1.425411|1.539813|1.559253|1.455663|1.686257|0.045897|1.940597|2.052899|2.385388|2.664649|2.450072|2.091803|3.444822|1.717036|1.620578|1.453032|1.826895|2.209850|5.803346|3.306340|4.976963|4.287046|4.238553|5.600020|4.903117|5.610419|8.922069|17.728701|8.849521|44.804558|25.088184|0.028183|0.028320|0.032286|0.033768|0.031838|0.035282|0.038831|0.044681|0.040189|0.052853|0.068151|0.071521|0.047122|0.041880|0.106715|0.123870|0.215482|0.500000| 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