Version2.4 2021-05-31T07:51:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 10-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c5cccc(c5)[N+](=O)[O-])C(=O)[O-] C16476640 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c5cccc(c5)[N+](=O)[O-])C(=O)[O-] C01[X(C25H18N3O5)] 147 C1 531 [O-]C(=O)[C@@H]1Cc2c([C@@H](N1C(=O)c1ccccc1)c1cccc(c1)[N+](=O)[O-])[nH]c1c2cccc1 [O-]C(=O)[C@@H]1Cc2c([C@@H](N1C(=O)c1ccccc1)c1cccc(c1)[N+](=O)[O-])[nH]c1c2cccc1 [O-]C(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](N1C(=O)c4ccccc4)c5cccc(c5)[N+]([O-])=O InChIKey=ZZFHKCVXOBTQOY-GMAHTHKFSA-M InChI=1S/C25H19N3O5/c29-24(15-7-2-1-3-8-15)27-21(25(30)31)14-19-18-11-4-5-12-20(18)26-22(19)23(27)16-9-6-10-17(13-16)28(32)33/h1-13,21,23,26H,14H2,(H,30,31)/p-1/t21-,23-/m0/s1 InChI=1/C25H19N3O5/c29-24(15-7-2-1-3-8-15)27-21(25(30)31)14-19-18-11-4-5-12-20(18)26-22(19)23(27)16-9-6-10-17(13-16)28(32)33/h1-13,21,23,26H,14H2,(H,30,31)/p-1/t21-,23-/m0/s1/fC25H18N3O5/q-1 c1ccc(cc1)C(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c5cccc(c5)[N+](=O)[O-])C(=O)[O-] C01[X(C25H18N3O5)] 147 C01 531 [O-]C(=O)[C@@H]1Cc2c([C@@H](N1C(=O)c1ccccc1)c1cccc(c1)[N+](=O)[O-])[nH]c1c2cccc1 O=C(N1[C@@H](C[C]2=C([C@@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])N[C]1[C]2[CH][CH][CH][CH]1)[C]([O])[O])[C]1[CH][CH][CH][CH][CH]1 [O][C]([O])[C@@H]1CC2=C(N[C]3[CH][CH][CH][CH][C]23)[C@H]([C]4[CH][CH][CH][C]([CH]4)N([O])[O])N1C(=O)[C]5[CH][CH][CH][CH][CH]5 InChIKey=YPWVRLXIJOWGJL-GMAHTHKFSA-N InChI=1S/C25H18N3O5/c29-24(15-7-2-1-3-8-15)27-21(25(30)31)14-19-18-11-4-5-12-20(18)26-22(19)23(27)16-9-6-10-17(13-16)28(32)33/h1-13,21,23,26H,14H2/t21-,23-/m0/s1 InChI=1/C25H18N3O5/c29-24(15-7-2-1-3-8-15)27-21(25(30)31)14-19-18-11-4-5-12-20(18)26-22(19)23(27)16-9-6-10-17(13-16)28(32)33/h1-13,21,23,26H,14H2/t21-,23-/m0/s1 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1740.28 1757.54 1761.03 1766.17 1769.87 1790.43 1799.02 1813.20 1859.10 1894.60 1909.41 1912.85 1930.45 1933.32 1943.62 1980.94 1997.37 2005.28 2031.57 2073.19 2081.66 2102.82 2134.53 2138.62 2188.02 2211.17 2244.67 2304.76 2313.56 2317.97 2341.17 2352.75 2356.33 2383.24 2386.86 2397.28 2534.83 2557.54 2567.26 2580.30 2585.95 2601.72 2628.83 2675.89 2748.36 2817.94 4574.50 4615.22 4656.04 4714.40 4802.44 4803.13 4821.52 4828.15 4840.91 4848.96 4858.71 4861.72 4893.18 4903.50 4938.06 4947.22 4954.90 5637.76 0.417037 0.441634 0.442578 0.359799 -1494.368801 -1494.344204 -1494.343260 -1494.426040 2.776455D-04 MUNgauss RevisionA2.1 retrievium 31-May-2021 DUDE c1ccc(cc1)C(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c5cccc(c5)[N+](=O)[O-])C(=O)[O-] C16476640 RHF 6-31G(d) (6D,10F) C1 440.124646 |X|Y|Z| 90.967849 66.422139 33.191584 58.534187 26 6 7 24 2 |36.858105| |13.754791|36.858105| |7.947400|13.750380|36.858105| |6.855115|7.910417|13.722825|36.858105| |7.929264|6.866801|7.943563|13.714592|36.858105| |13.734199|7.939535|6.889192|7.928852|13.766039|36.858105| |4.452003|5.055491|7.667847|12.693385|7.535465|5.022824|36.858105| |3.824319|4.558007|6.809632|8.115350|5.306675|4.016705|15.943761|73.516695| |3.743969|3.915201|5.122474|7.656963|6.551994|4.457462|13.311955|14.674346|53.358707| |3.055669|3.152733|3.912428|5.231879|4.814615|3.573972|7.751150|11.442279|17.554467|36.858105| |2.814375|2.824778|3.365778|4.379582|4.335044|3.330792|5.725284|8.545953|12.639850|17.533458|0.500000| |2.591011|2.751747|3.392641|4.134656|3.638042|2.879516|6.013449|10.946731|10.251405|12.381932|0.248026|36.858105| |2.462075|2.632669|3.219518|3.802696|3.331125|2.693579|5.340980|9.855380|9.129514|7.688422|0.190664|12.704153|36.858105| |2.105229|2.251155|2.672246|3.004947|2.678175|2.255190|3.888778|7.381405|6.090925|4.910030|0.130719|7.094932|13.169432|36.858105| |1.861730|1.985998|2.315363|2.546867|2.297026|1.974811|3.177110|6.111669|4.768336|3.952261|0.105955|5.585657|7.281328|13.653948|36.858105| |1.677273|1.784679|2.043727|2.203713|2.008467|1.761303|2.650527|5.057039|3.906016|3.108024|0.084842|3.997967|5.005801|7.960025|13.816387|36.858105| |1.664109|1.768767|2.011790|2.154321|1.970642|1.740737|2.550728|4.805290|3.763493|2.870799|0.079227|3.501750|4.543079|6.859718|7.884019|13.602618|36.858105| |1.824794|1.941134|2.223079|2.399200|2.186334|1.916617|2.860477|5.320411|4.291844|3.161043|0.087593|3.767769|5.255535|7.790404|6.755423|7.868066|13.816831|36.858105| |2.074048|2.213365|2.593750|2.873306|2.582629|2.206681|3.577870|6.630707|5.565325|4.092964|0.112265|5.057322|8.318218|13.567530|7.895699|6.924725|8.035282|13.690809|36.858105| |2.361439|2.513619|2.978212|3.372009|3.023018|2.540617|4.234946|7.511681|6.872038|4.621380|0.127358|5.187986|8.493261|8.500279|5.361823|4.643393|5.154594|7.599617|13.892128|53.358707| |2.371690|2.519331|2.939409|3.265200|2.955471|2.529417|3.910554|6.840784|6.135900|3.948086|0.109491|4.179543|5.982461|5.968264|4.281891|3.941414|4.545966|6.665462|9.052552|26.131217|0.500000| |2.685233|2.863518|3.514246|4.206933|3.687344|2.955635|5.813487|9.967960|10.556078|6.894026|0.180423|7.652909|14.178738|8.521768|5.268968|4.175433|4.183120|5.288283|8.521518|18.714397|0.249907|36.858105| |3.295359|3.449571|4.308410|5.623141|5.004812|3.778751|7.763358|11.036438|17.644966|7.783934|0.203477|6.331268|7.522219|5.140331|3.768875|3.142108|3.154077|3.805340|5.166011|10.138133|0.185663|12.624017|36.858105| |3.088718|3.106582|3.687792|4.739046|4.662668|3.626586|5.794244|8.343329|12.647969|6.943786|0.215980|5.428577|6.195849|4.583198|3.475449|2.956440|2.991122|3.588477|4.697005|8.908798|0.169431|9.067380|17.512452|0.500000| |3.648310|3.900149|4.820305|5.816196|5.049106|4.018909|6.713044|9.989083|10.301068|4.981023|0.129944|4.375147|5.109660|4.069450|3.145282|2.759964|2.865679|3.488224|4.412151|8.570680|0.186723|7.552144|12.473957|0.251413|36.858105| |3.491014|3.975721|4.993836|5.307270|4.280296|3.586416|6.062305|10.443854|7.762889|4.147806|0.104593|3.974199|4.699316|3.979785|3.136070|2.798694|2.935227|3.567145|4.383742|8.015674|0.179051|6.365776|7.460813|0.156972|13.674954|36.858105| |3.459401|3.963369|4.599939|4.449370|3.760085|3.387149|4.509691|7.859754|5.655512|3.219554|0.083106|3.087508|3.519214|3.157232|2.614330|2.413730|2.564808|3.055627|3.507482|5.971501|0.138239|4.404284|4.973521|0.117441|7.869744|13.745601|36.858105| |3.576912|3.877645|4.171008|4.086377|3.730236|3.514748|3.876052|6.427857|5.059392|2.913107|0.077351|2.708547|3.016113|2.717006|2.286738|2.131752|2.268791|2.676008|3.010298|5.079141|0.118529|3.732824|4.395741|0.111633|6.787349|7.930751|13.786830|36.858105| |3.754983|3.819181|4.085471|4.324878|4.220564|3.927535|4.049978|6.344139|5.625463|3.171186|0.086307|2.833731|3.128122|2.753877|2.295983|2.119361|2.241957|2.650866|3.031204|5.240908|0.121520|3.955064|5.023042|0.135082|7.957660|6.967958|8.038061|13.780777|36.858105| |3.794068|3.824752|4.341934|5.083229|4.994008|4.247863|5.040258|7.458011|7.648445|4.034405|0.110948|3.461702|3.855408|3.238772|2.618575|2.360124|2.470486|2.955019|3.530645|6.427701|0.145549|5.163068|7.560401|0.207656|13.740905|7.976213|6.873593|7.864284|13.769043|36.858105| |3.485660|3.358061|3.377388|3.532462|3.673888|3.647391|3.228370|5.091299|4.531301|2.689125|0.074787|2.397905|2.589118|2.324875|1.987790|1.858245|1.963395|2.278606|2.535394|4.209341|0.095964|3.138931|3.836808|0.109100|5.120216|4.546030|5.146625|7.796503|13.078323|7.785215|53.358707| |3.234757|3.150502|3.077416|3.084791|3.158343|3.235834|2.807103|4.547424|3.834121|2.333239|0.064394|2.122570|2.281476|2.087527|1.814170|1.715318|1.816766|2.085654|2.273915|3.674602|0.083498|2.699593|3.163812|0.088310|4.080777|3.913599|4.686796|7.094732|8.369692|5.419655|21.671048|73.516695| |3.325180|3.090598|3.105882|3.365525|3.667453|3.640965|3.094451|4.804490|4.504130|2.718567|0.077400|2.381295|2.541808|2.271680|1.948430|1.816402|1.908505|2.202147|2.454751|4.053318|0.090877|3.056368|3.775414|0.112947|4.671069|3.915384|4.101217|5.425067|8.366694|7.073038|21.714759|16.037230|73.516695| |3.132491|3.180091|3.852295|5.062749|4.877419|3.691884|6.508703|9.936635|10.345402|12.286844|0.247407|7.493670|4.944475|3.670947|3.217756|2.614896|2.394031|2.551261|3.116488|4.589273|0.083386|4.451480|4.983590|0.129584|3.792281|3.324360|2.732895|2.520986|2.713005|3.283218|3.235238|3.735070|4.289991|36.858105| |3.780587|3.829274|4.701660|6.428776|6.213972|4.531596|7.462025|10.803669|9.788568|8.067637|0.172922|5.547402|4.123663|3.169568|2.791375|2.329317|2.169069|2.322045|2.789996|4.167747|0.077789|3.936995|4.631615|0.118117|3.799852|3.383486|2.830632|2.625731|2.812060|3.346804|3.357206|3.892120|4.417752|15.441153|73.516695| |2.639357|2.658933|3.103794|3.823783|3.766962|3.044103|4.629325|7.590977|7.214320|8.162265|0.204844|6.566341|4.406697|3.469667|3.181839|2.592280|2.331279|2.426781|2.902594|4.118353|0.074718|3.817293|4.000005|0.107953|3.129661|2.796040|2.352539|2.188017|2.340705|2.772716|2.847144|3.323235|3.799143|15.525398|15.148170|73.516695| |17.693172|8.909557|5.646459|4.940828|5.640631|8.903357|3.557040|5.609518|4.224939|2.618370|0.068102|2.262015|2.164190|1.884587|1.685522|1.534256|1.526878|1.664948|1.866630|2.862369|0.058995|2.344493|2.807102|0.074357|3.098209|2.994778|3.046142|3.217005|3.350940|3.283335|4.427856|5.533236|5.549872|2.694660|5.645957|4.143225|0.500000| |8.905477|17.698680|8.912339|5.632942|4.947330|5.641982|4.122281|7.006510|4.465870|2.729178|0.068453|2.459501|2.379376|2.080080|1.858025|1.688178|1.678223|1.830201|2.056274|3.134144|0.064466|2.564024|2.980744|0.074941|3.381538|3.579512|3.717701|3.629860|3.432840|3.318929|4.183407|5.300790|4.969168|2.749514|5.739001|4.186776|0.214613|0.500000| |5.645707|8.895670|17.744923|8.960839|5.660676|4.962720|7.183433|13.629263|6.454909|3.746654|0.088524|3.436616|3.307830|2.784074|2.423675|2.141487|2.104273|2.316927|2.694995|4.150927|0.083282|3.556325|4.125037|0.096007|4.610582|5.207342|4.805066|4.082490|3.791255|3.967053|4.216987|5.104573|5.003783|3.629131|7.591615|5.289916|0.124012|0.214240|0.500000| |5.638357|4.955868|5.667997|8.974301|17.796835|8.890840|7.001328|8.719918|10.053519|5.596591|0.145433|3.935858|3.529001|2.793395|2.385921|2.070196|2.021181|2.241551|2.668593|4.258163|0.083871|3.884926|5.391110|0.147616|4.954033|3.986254|3.422225|3.407059|3.965009|4.924984|4.781827|5.293099|6.480736|5.699390|12.486411|7.680704|0.123926|0.107550|0.124881|0.500000| |8.907768|5.645478|4.959594|5.642706|8.929552|17.705519|4.088920|5.957410|5.278502|3.250468|0.086885|2.625817|2.459159|2.084574|1.841026|1.652661|1.635350|1.792848|2.045298|3.181881|0.064790|2.681768|3.373741|0.093336|3.516090|3.100244|2.956269|3.132878|3.568530|3.833574|4.748347|5.525542|6.436003|3.392659|7.185464|5.118701|0.214777|0.124047|0.107677|0.214137|0.500000| |2.631335|2.861658|3.584676|4.234914|3.576136|2.858997|6.229454|12.873111|8.863705|8.787605|0.174629|17.569916|8.907622|6.090470|5.205408|3.808421|3.302326|3.473071|4.471482|6.101739|0.103755|6.118515|5.298187|0.123215|4.029251|3.879670|3.057783|2.639770|2.692711|3.194771|3.099470|3.631331|3.967476|7.040989|10.088228|10.898416|0.063687|0.071612|0.103939|0.103617|0.071503|0.500000| |2.312581|2.417202|2.886418|3.436929|3.151974|2.568172|4.580732|8.232646|7.584857|8.926805|0.224021|17.583730|8.870633|6.455424|5.733701|4.074499|3.445946|3.561859|4.558207|6.016403|0.100774|5.811365|4.906615|0.126767|3.585742|3.269291|2.642180|2.368681|2.486582|2.980561|2.937012|3.422275|3.852024|6.809905|8.685094|12.650683|0.056932|0.060644|0.080681|0.095774|0.066370|0.303030|0.500000| |1.838317|1.957865|2.280278|2.511745|2.271208|1.952642|3.131250|6.061393|4.643084|4.016801|0.106288|5.865154|6.470420|8.868282|17.708937|8.915584|5.613669|4.890043|5.615319|5.907653|0.099202|4.574567|3.478781|0.089431|2.886371|2.860555|2.404175|2.119089|2.134101|2.428506|2.536365|3.031549|3.261724|3.398947|5.168190|6.155779|0.046259|0.050872|0.066231|0.065731|0.050646|0.157718|0.180823|0.500000| |1.551193|1.646428|1.867136|1.996037|1.831314|1.621941|2.361536|4.506213|3.431718|2.747107|0.075053|3.460170|4.033323|5.650766|8.944054|17.704461|8.885383|5.626606|4.977970|5.007993|0.089617|3.411119|2.693241|0.071010|2.396782|2.434268|2.139693|1.909109|1.894588|2.085668|2.289472|2.781437|2.929863|2.389045|3.805477|4.278241|0.039651|0.043509|0.054332|0.052343|0.042465|0.093538|0.100248|0.215001|0.500000| |1.533054|1.624688|1.824913|1.932611|1.781667|1.594018|2.240397|4.202600|3.265350|2.471106|0.068470|2.925643|3.616446|4.943789|5.631130|8.882022|17.698248|8.963403|5.684477|5.625732|0.106488|3.418408|2.706456|0.072107|2.520555|2.595841|2.331322|2.089033|2.053901|2.222885|2.483018|3.031961|3.152027|2.109472|3.435537|3.671996|0.039363|0.043124|0.052969|0.050570|0.041803|0.077612|0.080576|0.123867|0.215420|0.500000| |1.777620|1.884521|2.131879|2.277331|2.092775|1.857326|2.647558|4.863847|3.938159|2.823728|0.078796|3.216256|4.287577|5.565440|4.888897|5.601053|8.890690|17.694089|8.834437|9.132048|0.187912|4.601334|3.532791|0.094035|3.398816|3.505237|3.104394|2.756849|2.713430|2.959744|3.198287|3.849583|4.016057|2.312525|3.800041|3.893543|0.045316|0.049603|0.061491|0.059285|0.048439|0.082982|0.084190|0.106423|0.123701|0.214886|0.500000| |3.205131|3.723832|4.804724|5.030612|3.921469|3.265058|6.312207|12.369292|7.723611|4.337143|0.105850|4.446329|5.398271|4.582805|3.566539|3.131704|3.241840|3.917442|4.923954|8.585382|0.177557|6.959279|6.938607|0.141823|8.932427|17.744898|8.932615|5.651172|5.003374|5.669990|4.925762|5.721035|5.722193|3.453619|6.167597|5.182669|0.076696|0.094585|0.148384|0.102271|0.078555|0.124702|0.099376|0.089915|0.074983|0.078478|0.103777|0.500000| |3.157987|3.699627|4.218453|3.885091|3.265238|3.005558|3.950195|7.255387|4.835541|2.873643|0.073768|2.837355|3.210085|2.970480|2.519797|2.359583|2.511356|2.943340|3.281346|5.300154|0.120409|3.830007|4.064504|0.097040|5.620417|8.924329|17.729352|8.943720|5.688789|4.953323|5.673888|7.163009|6.051420|2.493816|4.597017|3.868419|0.078607|0.100469|0.128648|0.082389|0.073289|0.079729|0.068162|0.064535|0.058568|0.064064|0.083369|0.215770|0.500000| |3.322506|3.574837|3.663043|3.473180|3.234524|3.171977|3.243921|5.478758|4.205267|2.508822|0.066962|2.356918|2.591379|2.384478|2.051849|1.939265|2.067768|2.401495|2.629797|4.278546|0.098821|3.100423|3.525047|0.091489|4.913277|5.632618|8.871734|17.791226|8.932273|5.625793|9.799213|14.205838|8.840558|2.223399|4.128972|3.479450|0.085744|0.096410|0.100352|0.082033|0.079877|0.064322|0.058151|0.053088|0.048747|0.053604|0.069326|0.123985|0.213581|0.500000| |3.648689|3.505702|3.872567|4.680541|5.020984|4.289360|4.597646|6.679096|7.456408|4.085127|0.117631|3.383028|3.670241|3.075666|2.514263|2.263426|2.351174|2.777358|3.297257|5.854688|0.128520|4.764956|7.003783|0.227434|8.893982|5.653985|4.957811|5.631999|8.951543|17.782828|9.815696|8.846400|14.192494|3.353288|6.011630|5.074304|0.088782|0.084130|0.096509|0.147097|0.112244|0.085018|0.082605|0.065315|0.055880|0.058950|0.076948|0.124266|0.107622|0.124369|0.500000| 1492.852022 -10193.552651 4069.075355 -197.820187 -4829.445461 3334.659564 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