Version2.4 2021-05-29T15:59:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 15-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)F)c3ccc(c(c3)OCC)OCC=C C40094751 RHF 6-31G(d) (6D,7F) CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)F)c3ccc(c(c3)OCC)OCC=C C01[X(C26H27F1N1O5)] 174 C1 549 CCCCN1C(=O)C(=C([C@H]1c1ccc(c(c1)OCC)OCC=C)C(=O)c1ccc(cc1)F)[O-] CCCCN1C(=O)C(=C([C@H]1c1ccc(c(c1)OCC)OCC=C)C(=O)c1ccc(cc1)F)[O-] CCCCN1[C@H](c2ccc(OCC=C)c(OCC)c2)C(=C([O-])C1=O)C(=O)c3ccc(F)cc3 InChIKey=HATCVQGBKFGZMA-HSZRJFAPSA-M InChI=1S/C26H28FNO5/c1-4-7-14-28-23(18-10-13-20(33-15-5-2)21(16-18)32-6-3)22(25(30)26(28)31)24(29)17-8-11-19(27)12-9-17/h5,8-13,16,23,30H,2,4,6-7,14-15H2,1,3H3/p-1/t23-/m1/s1 InChI=1/C26H28FNO5/c1-4-7-14-28-23(18-10-13-20(33-15-5-2)21(16-18)32-6-3)22(25(30)26(28)31)24(29)17-8-11-19(27)12-9-17/h5,8-13,16,23,30H,2,4,6-7,14-15H2,1,3H3/p-1/t23-/m1/s1/fC26H27FNO5/h30h/q-1 CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)F)c3ccc(c(c3)OCC)OCC=C C01[X(C26H27F1N1O5)] 174 C01 549 CCCCN1C(=O)C(=C([C@H]1c1ccc(c(c1)OCC)OCC=C)C(=O)c1ccc(cc1)F)[O-] CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)F)[C@H]1[C]1[CH][CH][C]([C]([CH]1)OCC)OCC=C)=O CCCCN1[C@H]([C]2[CH][CH][C](OCC=C)[C]([CH]2)OCC)[C](C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(=O)C1=O InChIKey=KAOSXBMCPMQBAF-HSZRJFAPSA-N InChI=1S/C26H27FNO5/c1-4-7-14-28-23(18-10-13-20(33-15-5-2)21(16-18)32-6-3)22(25(30)26(28)31)24(29)17-8-11-19(27)12-9-17/h5,8-13,16,23H,2,4,6-7,14-15H2,1,3H3/t23-/m1/s1 InChI=1/C26H27FNO5/c1-4-7-14-28-23(18-10-13-20(33-15-5-2)21(16-18)32-6-3)22(25(30)26(28)31)24(29)17-8-11-19(27)12-9-17/h5,8-13,16,23H,2,4,6-7,14-15H2,1,3H3/t23-/m1/s1 3409.3543630678 -1528.4899543 1-A 16056.8976 120 429 549 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0.8047 0.8566 0.8557 0.5992 0.8565 0.2493 0.4532 0.7550 0.6873 0.8506 0.2505 0.3808 0.2444 0.2645 0.7313 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 6 6 6 6 7 6 1 6 6 6 8 8 6 8 6 6 6 6 6 6 9 6 6 6 6 6 6 8 6 6 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15310.3661 17182.3223 24830.8480 0.99962 -0.02039 -0.01869 0.02053 0.99976 0.00764 0.01853 -0.00802 0.99980 1 0.00566 0.00504 0.00349 0.11788 0.10503 0.07268 18.39 23.51 30.40 40.28 51.34 64.15 74.62 82.03 86.40 102.33 112.66 116.03 137.04 140.29 157.73 167.36 174.33 194.46 215.56 221.49 260.32 297.43 317.73 348.63 370.84 374.27 386.59 401.03 434.91 441.74 458.32 470.27 484.12 503.16 541.44 585.05 592.70 633.92 652.48 667.75 681.77 690.51 748.77 756.90 830.64 845.51 870.44 922.50 933.32 959.09 966.03 983.32 998.48 1021.50 1112.31 1130.15 1141.96 1162.76 1209.43 1221.33 1226.90 1250.49 1269.17 1294.17 1300.62 1303.51 1317.95 1335.21 1344.20 1379.07 1402.39 1417.46 1432.76 1466.26 1469.11 1523.08 1532.93 1540.77 1541.41 1554.69 1581.02 1582.22 1586.95 1606.11 1633.90 1653.71 1673.99 1679.58 1693.81 1720.16 1757.47 1769.54 1778.80 1805.23 1831.70 1839.16 1845.93 1849.50 1864.70 1871.66 1883.77 1934.72 1946.82 1964.76 1980.58 1983.63 2008.70 2029.54 2041.39 2056.73 2059.78 2063.48 2066.47 2079.35 2087.87 2135.87 2149.15 2183.41 2206.94 2213.40 2221.49 2236.27 2247.65 2263.45 2282.08 2295.76 2303.10 2312.55 2343.74 2351.87 2355.97 2365.34 2367.91 2369.23 2384.17 2401.04 2421.50 2428.41 2453.39 2565.98 2577.69 2599.51 2608.99 2610.60 2712.21 2797.46 2818.73 4541.73 4569.39 4579.53 4592.54 4595.38 4606.64 4619.20 4619.85 4635.19 4649.79 4662.75 4668.34 4672.13 4683.60 4709.37 4713.72 4734.70 4783.97 4826.73 4853.95 4864.73 4866.69 4879.40 4884.03 4892.21 4896.09 4897.51 0.518437 0.549158 0.550103 0.451188 -1527.971518 -1527.940796 -1527.939852 -1528.038766 3.317592D-04 MUNgauss RevisionA2.1 retrievium 29-May-2021 DUDE CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)F)c3ccc(c(c3)OCC)OCC=C C40094751 RHF 6-31G(d) (6D,10F) C1 452.187326 |X|Y|Z| 85.818891 79.805990 48.195704 69.110214 18 6 7 17 1 |36.858105| |12.462010|36.858105| |7.475985|12.455719|36.858105| |4.872481|7.497024|12.456948|36.858105| |3.781161|4.962176|7.647675|13.190157|53.358707| |3.135904|3.891974|5.299395|7.450008|17.773453|36.858105| 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|1.653316|1.836062|2.012055|2.257641|3.339598|2.997805|0.090959|2.942039|2.425281|2.229478|3.486876|3.925028|3.385774|5.464679|4.641789|5.299039|8.135318|14.222406|8.144533|5.295795|97.533100| |3.253255|3.880994|5.180961|6.049597|10.511610|12.433131|0.250012|7.382319|5.364564|5.456973|7.424972|7.241040|5.883799|7.916565|5.700895|4.841253|4.012738|3.788071|4.115121|5.053667|6.990018|36.858105| |3.266607|3.667707|4.908852|4.977809|8.351817|7.495009|0.156088|6.129556|5.015391|4.983848|7.088518|7.135495|5.196784|7.647179|4.710943|4.368281|3.598503|3.245401|3.348975|3.963024|6.142883|13.803219|36.858105| |3.114566|3.321766|4.110358|3.921214|5.916951|4.984536|0.116981|4.292240|3.686474|3.690273|5.602131|5.588013|3.979934|6.202796|3.873953|3.893820|3.396312|3.033820|3.002058|3.345786|5.928868|7.913896|13.711812|36.858105| 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|17.532906|8.777448|6.777159|4.500393|4.971742|3.141339|0.081516|2.636096|2.656639|3.211583|5.756432|4.203263|2.262459|3.638543|2.149144|2.006909|1.865918|1.840775|1.938689|2.102836|3.813232|3.416224|3.530441|3.491935|3.339173|3.236218|3.279152|5.167725|2.598506|2.289137|5.413793|2.936711|2.584989|2.227032|0.500000| |17.536585|8.782247|6.786163|4.507758|4.988774|2.994063|0.077278|2.597477|2.741890|3.423363|6.554653|4.418017|2.200770|3.580120|2.040489|1.880585|1.732501|1.711189|1.819956|1.997410|3.533017|3.047036|3.130365|2.954716|2.738219|2.676767|2.813905|4.266204|2.206297|1.953552|4.410892|2.421420|2.146325|1.902548|0.301743|0.500000| |17.526548|8.755272|5.450803|4.043541|4.356314|2.729606|0.073109|2.328463|2.377854|2.886983|5.348820|3.817439|2.010940|3.253168|1.920707|1.781345|1.673367|1.676799|1.783360|1.918846|3.507081|2.814280|2.791701|2.703426|2.635642|2.650917|2.741432|4.375594|2.296638|2.062246|4.331453|2.334667|2.121349|1.869335|0.301397|0.301360|0.500000| |8.866562|17.490413|8.839570|6.878656|6.284243|3.857011|0.106264|3.018953|2.967360|3.733742|6.532785|4.541658|2.526455|3.937264|2.447292|2.209967|2.067698|2.105618|2.295198|2.498985|4.338721|3.948064|3.603987|3.331856|3.316076|3.576508|3.932462|5.762625|3.071899|2.614633|5.151120|2.615685|2.309113|1.997499|0.210906|0.173068|0.212609|0.500000| |8.867025|17.502838|8.851625|6.899636|6.315511|3.593863|0.097368|2.960841|3.085891|4.074723|7.764815|4.813069|2.441349|3.863206|2.290733|2.045093|1.891047|1.918353|2.105704|2.327750|3.940241|3.408201|3.182685|2.857657|2.727763|2.862651|3.197661|4.587592|2.476959|2.146353|4.269010|2.233505|1.981918|1.754549|0.173038|0.210949|0.212653|0.303621|0.500000| |6.839879|8.842034|17.563305|8.928048|9.572282|4.778407|0.115115|3.972334|4.380232|6.415210|12.329243|6.616893|3.093069|4.877128|2.733858|2.418163|2.149479|2.109318|2.294637|2.635838|4.223066|4.517270|4.541346|3.793491|3.302726|3.287208|3.752814|4.926844|2.547864|2.156944|4.953214|2.636864|2.237146|1.976045|0.168295|0.203061|0.139928|0.173433|0.211806|0.500000| |6.848146|8.839429|17.541212|8.872263|9.463389|5.457707|0.130661|4.117029|4.059991|5.284005|8.626939|5.960189|3.272802|5.030285|3.013093|2.706102|2.421170|2.366688|2.546237|2.892440|4.725809|6.088327|6.132387|5.207010|4.564820|4.539183|5.144897|6.489591|3.211971|2.634928|6.525615|3.348993|2.748733|2.347948|0.203078|0.168823|0.139970|0.211225|0.173511|0.302747|0.500000| |4.526867|6.841312|8.843038|17.551503|12.606323|7.333222|0.215594|4.756417|4.387872|5.798660|8.863823|6.176508|3.669891|5.365177|3.530963|2.979697|2.702752|2.788351|3.199815|3.697570|5.503610|6.403074|4.868219|3.964821|3.839910|4.476374|5.944216|6.697521|3.688193|2.910241|5.515401|2.695376|2.304332|2.006216|0.119537|0.111212|0.108284|0.205915|0.170434|0.174390|0.212772|0.500000| |4.559182|6.922438|8.876772|17.550328|12.567804|5.810344|0.159309|4.483787|4.740611|7.270919|12.869924|6.849512|3.391830|5.141633|3.080259|2.592353|2.328037|2.380358|2.723457|3.178690|4.732777|4.605983|3.927289|3.212754|2.987295|3.253988|4.011722|5.007603|2.762027|2.298149|4.458869|2.277613|1.975980|1.757773|0.111694|0.120296|0.109117|0.172210|0.209548|0.213588|0.174134|0.302201|0.500000| |1.914734|2.106087|2.473921|2.726228|4.463899|4.248927|0.110693|4.930478|3.795858|3.108109|4.647561|6.157947|7.119608|12.564452|8.958318|17.742642|8.926942|5.682972|4.956430|5.677224|9.588869|4.560698|4.473122|4.064793|3.804260|3.871515|4.214045|5.907525|3.164010|2.672252|5.770616|2.931161|2.485370|2.330470|0.055141|0.051802|0.048515|0.058860|0.054861|0.066301|0.073788|0.076967|0.068202|0.500000| |1.695274|1.853316|2.084499|2.283012|3.497964|3.194142|0.090130|3.306099|2.685717|2.375552|3.673562|4.386242|4.082379|6.884516|5.602787|8.847729|17.728802|8.957375|5.646966|4.955943|16.679064|3.477964|3.256284|3.202579|3.356192|3.620517|3.689307|6.161426|3.527645|3.128030|5.452317|2.696040|2.416792|2.290418|0.048892|0.045231|0.043805|0.053056|0.048484|0.054846|0.061772|0.066751|0.058001|0.212710|0.500000| |1.859684|2.138191|2.361522|2.805396|4.178673|3.827594|0.127261|3.666466|2.958708|2.744529|4.228427|4.663568|4.046858|6.126742|5.601855|4.955159|5.644208|8.965875|17.725134|8.828776|16.681086|3.591549|2.941333|2.667004|2.797223|3.355330|3.942187|5.822519|3.841465|3.242718|4.368873|2.119228|1.914439|1.760331|0.051932|0.048904|0.048537|0.062588|0.057503|0.060601|0.066629|0.085983|0.073701|0.107605|0.124633|0.500000| |2.172965|2.571394|2.999706|3.815486|6.280874|6.315952|0.226080|6.469611|4.716919|4.129032|5.978033|6.993487|6.917298|9.128612|8.939987|5.667266|4.955863|5.689074|8.933333|17.728797|9.596637|4.878051|3.773051|3.126712|3.063027|3.584673|4.659066|5.653383|3.414196|2.761224|4.554926|2.238949|1.956734|1.785075|0.059936|0.057803|0.055466|0.073283|0.069490|0.077698|0.083087|0.113133|0.099702|0.124722|0.107594|0.213223|0.500000| |3.200277|3.543039|4.837990|4.823495|8.568051|6.957250|0.140570|6.605783|5.901241|5.665954|8.002017|8.443619|5.395211|8.271702|4.439929|4.058939|3.280830|2.944820|3.055770|3.670581|5.595980|8.953045|17.736889|8.924889|5.641203|4.951282|5.673016|6.512858|3.142373|2.558515|7.433566|3.917703|2.995139|2.633963|0.094518|0.087973|0.075548|0.093293|0.086996|0.133363|0.160599|0.122870|0.108610|0.119067|0.082963|0.074967|0.098973|0.500000| |2.965132|3.043359|3.687770|3.407573|5.095185|4.082069|0.096759|3.741367|3.371304|3.348229|5.231680|5.290811|3.530715|5.750636|3.357277|3.436806|3.018138|2.676015|2.620943|2.893911|5.313363|5.655959|8.961037|17.749800|8.922626|5.644660|4.985854|7.576902|3.332183|2.808307|12.526225|7.496671|4.726701|3.938060|0.093022|0.079779|0.071780|0.083230|0.073381|0.098234|0.127094|0.093334|0.079707|0.102737|0.080863|0.065217|0.075569|0.217187|0.500000| |2.920034|3.521906|4.105843|4.952434|7.026241|7.032393|0.233479|4.833350|3.739272|3.865135|5.690231|5.404127|4.397332|6.160539|5.141289|4.499402|4.268006|4.525854|5.127428|5.570393|8.552541|8.955449|5.690777|4.985926|5.646247|8.952045|17.752949|12.618013|7.503807|4.709030|7.581375|3.330545|2.806846|2.408884|0.084170|0.073586|0.073383|0.107869|0.087958|0.096399|0.124759|0.172572|0.113442|0.108407|0.101386|0.130009|0.148045|0.124804|0.108131|0.500000| |2.652523|3.047609|3.191162|3.495702|4.536884|3.852021|0.119704|3.063027|2.591763|2.709099|4.262648|3.968742|2.921747|4.427962|3.368867|3.244177|3.383989|3.701752|3.873443|3.677768|7.921632|4.558154|3.717647|3.752427|4.687455|6.967291|6.736331|16.521753|17.524194|8.861066|7.388863|3.196262|2.892682|2.463392|0.077461|0.065600|0.069507|0.097527|0.076586|0.075833|0.096010|0.118544|0.085461|0.080806|0.086272|0.106759|0.097813|0.086147|0.087094|0.232281|0.500000| |2.274936|2.567964|2.793694|3.089332|4.309785|3.894754|0.119674|3.262288|2.664232|2.643532|4.093490|4.105059|3.310971|5.008378|4.117925|4.203351|4.701587|5.241697|5.060927|4.470504|11.178423|4.678853|3.849885|3.907227|4.899052|7.238663|6.858708|16.543671|17.550173|8.840804|7.688170|3.295579|2.956066|2.568590|0.066406|0.057848|0.059120|0.078453|0.065351|0.068631|0.084360|0.099624|0.075923|0.101156|0.118936|0.132454|0.110089|0.088939|0.090471|0.224881|0.301278|0.500000| |2.009796|2.202009|2.258449|2.404802|3.202265|2.661510|0.080380|2.310811|2.004331|2.031938|3.272596|3.182629|2.315786|3.664254|2.700392|2.760674|3.086362|3.429250|3.315810|2.926459|8.225950|3.007597|2.663630|2.781139|3.389931|4.241489|3.847732|10.260658|8.861759|17.540987|5.980157|2.725940|2.653640|2.350901|0.058533|0.050846|0.053903|0.068152|0.056824|0.056054|0.066848|0.076378|0.061268|0.069636|0.083261|0.094116|0.076099|0.064511|0.068348|0.118648|0.213055|0.212142|0.500000| |1.996552|2.145910|2.242824|2.334915|3.174790|2.666590|0.077751|2.348776|2.027669|2.027534|3.249958|3.230069|2.389703|3.816743|2.782345|2.970266|3.337995|3.479886|3.184654|2.868495|8.215407|3.152656|2.902882|3.183207|4.074349|4.925034|4.035552|12.966159|8.865787|17.576557|7.646282|3.369292|3.334975|2.925084|0.059190|0.050880|0.052981|0.065313|0.054659|0.056163|0.067959|0.072612|0.058633|0.076625|0.093386|0.085891|0.072749|0.069471|0.078555|0.115152|0.173554|0.212126|0.300168|0.500000| |2.239622|2.405062|2.435759|2.497926|3.264487|2.654350|0.077785|2.272179|1.996213|2.057869|3.334574|3.163910|2.231210|3.541757|2.513808|2.567608|2.754052|2.895660|2.813554|2.621987|6.624702|3.118091|2.848524|3.102969|3.958688|4.846490|4.014607|12.991099|8.859350|17.567438|7.370616|3.270476|3.251826|2.777390|0.066700|0.055970|0.060125|0.075210|0.060781|0.059962|0.073710|0.079087|0.062738|0.066587|0.074884|0.077488|0.068840|0.068191|0.076437|0.116167|0.212158|0.173314|0.300129|0.301040|0.500000| |2.365733|2.370933|2.659570|2.506989|3.600439|2.897722|0.073585|2.710700|2.447588|2.405712|3.869245|3.972085|2.708307|4.543086|2.744909|2.979893|2.811058|2.487173|2.334561|2.438095|5.153196|3.722108|4.582374|6.752087|7.016569|4.728494|3.779851|7.447205|3.236987|2.931703|16.478339|17.541718|8.911118|7.229494|0.074005|0.063081|0.059725|0.066663|0.058383|0.070416|0.086768|0.070862|0.060977|0.088987|0.079437|0.058818|0.062670|0.113624|0.229242|0.087812|0.080919|0.086602|0.070154|0.086179|0.080720|0.500000| |2.879388|2.796502|3.088915|2.768754|3.820765|2.946868|0.074716|2.650229|2.445107|2.512307|4.098887|3.929207|2.529722|4.173450|2.519819|2.609520|2.455109|2.254357|2.184869|2.299881|4.684065|3.795729|4.660878|6.874523|7.196197|4.840793|3.863350|7.592092|3.250966|2.926037|16.579962|17.503918|8.940291|6.107166|0.093857|0.075752|0.072025|0.078710|0.067142|0.080815|0.104117|0.078160|0.066679|0.075597|0.067604|0.055987|0.060580|0.114764|0.227961|0.089504|0.084289|0.083547|0.069832|0.082712|0.083606|0.301023|0.500000| |2.339193|2.285942|2.385452|2.220620|2.994113|2.334974|0.062175|2.105798|1.928880|1.971906|3.251197|3.133069|2.061746|3.416729|2.144555|2.260716|2.248860|2.117336|2.013838|2.028684|4.586221|2.868837|3.132021|4.007993|4.909055|4.056603|3.162200|7.641146|3.362434|3.353618|13.122535|8.712875|17.683766|9.150307|0.074223|0.060539|0.061260|0.066597|0.056230|0.061622|0.076242|0.064653|0.054992|0.063948|0.063419|0.052625|0.053177|0.077321|0.113969|0.078183|0.084681|0.083554|0.078457|0.098374|0.100474|0.172588|0.203409|0.500000| |1.906405|1.874144|2.017088|1.910333|2.689165|2.118162|0.055387|2.021805|1.868500|1.838481|3.031581|3.111263|2.048197|3.520273|2.097576|2.289711|2.249133|2.029816|1.886342|1.916009|4.369925|2.533765|2.883686|3.619516|3.861709|3.125623|2.619015|5.452409|2.549847|2.489555|8.812830|6.914599|9.086572|17.689311|0.058828|0.051157|0.049513|0.052876|0.047124|0.053994|0.063283|0.054073|0.047877|0.067709|0.065359|0.048498|0.049605|0.074780|0.112526|0.064715|0.064120|0.068115|0.060879|0.074908|0.069798|0.215996|0.156352|0.173396|0.500000| 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