Version2.3 2021-03-31T18:29:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 18-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@]1(C(=O)N(C(=O)N1)C[C@@H](COc2cccc3c2cccc3)O)c4ccc5c(c4)OCO5 C15245226 RHF 6-31G(d) (6D,7F) C[C@@]1(C(=O)N(C(=O)N1)C[C@@H](COc2cccc3c2cccc3)O)c4ccc5c(c4)OCO5 C01[X(C24H22N2O6)] 156 C1 524 O[C@@H](CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)OCO2)COc1cccc2c1cccc2 O[C@@H](CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)OCO2)COc1cccc2c1cccc2 C[C@]1(NC(=O)N(C[C@H](O)COc2cccc3ccccc23)C1=O)c4ccc5OCOc5c4 InChIKey=BFZBGDLSPBFZBM-XDHUDOTRSA-N InChI=1S/C24H22N2O6/c1-24(16-9-10-20-21(11-16)32-14-31-20)22(28)26(23(29)25-24)12-17(27)13-30-19-8-4-6-15-5-2-3-7-18(15)19/h2-11,17,27H,12-14H2,1H3,(H,25,29)/t17-,24-/m0/s1 InChI=1/C24H22N2O6/c1-24(16-9-10-20-21(11-16)32-14-31-20)22(28)26(23(29)25-24)12-17(27)13-30-19-8-4-6-15-5-2-3-7-18(15)19/h2-11,17,27H,12-14H2,1H3,(H,25,29)/t17-,24-/m0/s1/f/h25H C[C@@]1(C(=O)N(C(=O)N1)C[C@@H](COc2cccc3c2cccc3)O)c4ccc5c(c4)OCO5 C01[X(C24H22N2O6)] 156 C01 524 O[C@@H](CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)OCO2)COc1cccc2c1cccc2 O[C@@H](CN1C(=O)N[C@@](C1=O)(C)[C]1[CH][CH][C]2[C]([CH]1)OCO2)CO[C]1[CH][CH]=[CH][C]2[C]1[CH][CH][CH]=[CH]2 C[C@]1(NC(=O)N(C[C@H](O)CO[C]2[CH]C=C[C]3C=C[CH][CH][C]23)C1=O)[C]4[CH][CH][C]5OCO[C]5[CH]4 InChIKey=BFZBGDLSPBFZBM-XDHUDOTRSA-N InChI=1S/C24H22N2O6/c1-24(16-9-10-20-21(11-16)32-14-31-20)22(28)26(23(29)25-24)12-17(27)13-30-19-8-4-6-15-5-2-3-7-18(15)19/h2-11,17,27H,12-14H2,1H3,(H,25,29)/t17-,24-/m0/s1 InChI=1/C24H22N2O6/c1-24(16-9-10-20-21(11-16)32-14-31-20)22(28)26(23(29)25-24)12-17(27)13-30-19-8-4-6-15-5-2-3-7-18(15)19/h2-11,17,27H,12-14H2,1H3,(H,25,29)/t17-,24-/m0/s1/f/h25H 3045.5953680391 -1479.7592412 1-A 20817.1818 114 410 524 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.60927 -20.60857 -20.59083 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0.2197 0.7156 0.2888 0.2724 0.3012 0.4283 0.4180 0.3778 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 6 6 6 8 7 6 8 7 6 6 1 6 8 6 6 6 6 6 6 6 6 6 6 8 6 6 6 6 6 6 8 6 8 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 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 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 8292.9376 31633.3078 36790.0797 0.99999 0.00356 0.00020 -0.00356 0.99992 0.01228 -0.00015 -0.01228 0.99992 1 0.01044 0.00274 0.00235 0.21762 0.05705 0.04906 15.09 18.58 27.25 45.91 50.70 90.09 93.75 120.44 127.26 157.83 186.02 195.94 233.56 247.09 269.29 285.12 305.26 346.23 364.21 386.35 405.57 427.12 428.71 464.26 482.43 514.46 526.83 547.96 583.45 657.86 666.84 677.16 688.23 708.53 724.97 744.46 754.49 758.88 785.84 843.54 867.00 906.07 917.95 969.30 982.23 1002.60 1022.11 1042.59 1087.85 1146.10 1154.19 1157.36 1159.59 1184.36 1195.73 1229.58 1241.96 1249.26 1283.65 1285.65 1303.63 1346.06 1362.86 1375.18 1394.42 1420.44 1431.15 1446.12 1463.54 1520.37 1535.82 1546.90 1562.45 1572.63 1586.10 1619.91 1622.67 1627.29 1652.53 1671.61 1676.39 1702.93 1729.71 1755.09 1760.29 1765.35 1793.00 1805.07 1809.43 1832.35 1842.05 1845.93 1858.96 1885.21 1890.24 1891.06 1931.66 1959.73 1976.88 1982.20 2014.05 2031.47 2047.73 2065.85 2106.09 2107.42 2116.60 2156.11 2197.69 2230.91 2240.72 2243.30 2253.00 2274.00 2278.99 2292.72 2313.00 2318.39 2320.08 2343.75 2346.51 2353.81 2360.03 2395.81 2418.33 2425.07 2464.40 2571.90 2598.03 2610.37 2627.29 2650.94 2839.72 2932.92 4590.49 4632.12 4651.01 4677.25 4680.86 4721.11 4726.38 4781.14 4783.26 4802.67 4823.80 4830.98 4844.81 4860.15 4866.66 4889.44 4897.48 4913.74 4916.67 4935.10 5592.36 5869.18 0.461771 0.487332 0.488276 0.401555 -1479.297470 -1479.271910 -1479.270966 -1479.357686 2.908603D-04 MUNgauss RevisionA2.1 retrievium 31-Mar-2021 DUDE C[C@@]1(C(=O)N(C(=O)N1)C[C@@H](COc2cccc3c2cccc3)O)c4ccc5c(c4)OCO5 C15245226 RHF 6-31G(d) (6D,10F) C1 434.147787 |X|Y|Z| 61.401656 126.690992 31.566023 62.620313 28 6 7 8 23 2 3 |36.858105| |12.395618|36.858105| |7.605076|12.411415|36.858105| |6.213357|7.797393|15.970014|73.516695| |5.666542|8.151331|13.984812|14.879296|53.358707| |5.664755|8.103560|8.346539|9.879253|18.668895|36.858105| |4.329828|5.436856|5.569374|7.501183|11.300461|15.987550|73.516695| |7.735253|13.121938|8.320654|9.797136|11.782444|14.040742|14.773639|53.358707| |4.080280|5.086844|7.674919|11.754421|17.908828|7.611696|11.698375|7.213295|36.858105| 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|2.597558|2.998376|3.765252|6.524677|6.384606|3.946723|7.188507|4.275834|7.144621|8.845723|0.210874|17.525216|16.560094|7.046779|6.778031|4.561128|3.727045|3.756244|4.715779|4.066079|3.161323|2.815934|2.989931|10.115499|2.652499|2.437149|2.161667|2.079935|2.208912|2.493237|3.583904|1.848798|3.306628|0.075161|0.064219|0.068834|0.077170|0.209754|0.182417|0.500000| |2.697758|3.114081|4.094786|7.715722|6.340624|3.648727|6.162927|4.160090|6.803869|8.849410|0.174705|17.518207|16.559261|7.140124|6.811657|4.595200|3.765920|3.806173|4.791184|4.130484|3.204672|2.851024|3.026502|12.683390|2.815946|2.683089|2.377390|2.233585|2.308917|2.572380|3.687667|1.933722|3.531305|0.076586|0.065694|0.073738|0.073949|0.162709|0.206461|0.300280|0.500000| |2.066188|2.290701|2.766878|5.061508|4.236466|2.698600|4.823433|3.148897|4.054206|4.682098|0.115910|7.453418|12.574863|8.963169|17.763225|8.853134|5.653603|4.919116|5.588623|4.131759|3.282670|3.127886|3.600453|7.022139|2.106722|2.017155|1.842011|1.764598|1.823680|1.986409|3.001961|1.591599|2.868008|0.059249|0.051864|0.056341|0.058274|0.112802|0.116800|0.228127|0.224811|0.500000| |1.636236|1.775743|2.051556|3.758477|3.030089|2.010668|3.613182|2.433527|2.666832|2.976018|0.077938|3.901594|7.454765|5.661255|8.857948|17.713552|9.026090|5.625337|4.922245|3.602555|3.133052|3.292983|4.151152|4.834415|1.674992|1.628398|1.524417|1.473241|1.507561|1.604245|2.527771|1.361814|2.445283|0.046582|0.041880|0.044971|0.046029|0.074492|0.076138|0.113206|0.113624|0.216126|0.500000| |1.458639|1.593737|1.798823|3.273262|2.621406|1.775609|3.191130|2.188536|2.220237|2.542472|0.068927|3.121480|6.488640|4.917167|5.608199|9.000218|17.715406|8.809331|5.578921|4.141912|3.929289|4.691075|7.036480|4.309434|1.542054|1.504984|1.437806|1.409910|1.440513|1.505780|2.454625|1.336305|2.377430|0.040930|0.037789|0.040083|0.041719|0.061214|0.061771|0.086386|0.087162|0.124204|0.216274|0.500000| |2.062428|2.436584|2.783460|4.896082|4.147601|2.797657|4.943093|3.400125|3.456208|4.778749|0.142519|5.168448|14.123561|7.044347|4.695009|3.940870|4.145804|5.595648|8.853283|17.766635|8.990850|5.628127|4.938244|8.812319|2.438622|2.303318|2.202119|2.225195|2.348077|2.466561|3.998758|2.129776|3.695389|0.056103|0.053074|0.055562|0.063019|0.089598|0.088029|0.121838|0.123790|0.110976|0.089843|0.095697|0.500000| |1.669045|1.915923|2.093937|3.701562|3.019910|2.107451|3.745931|2.660919|2.399190|2.970189|0.087354|3.126755|7.141825|4.139968|3.286891|3.134091|3.595508|4.916614|5.621299|9.006936|17.717394|8.829992|5.650918|5.530193|1.962780|1.889288|1.867269|1.919518|1.998239|2.024051|3.522944|1.930749|3.306576|0.045205|0.043831|0.045297|0.050646|0.063593|0.062666|0.079158|0.080158|0.078788|0.074124|0.089603|0.216278|0.500000| |1.414558|1.580279|1.724483|3.084068|2.474030|1.724627|3.083946|2.182481|1.983377|2.348079|0.067087|2.578240|5.641377|3.595548|3.128736|3.296084|4.145818|5.614349|4.927036|5.649256|8.830275|17.711533|9.007192|4.244011|1.596313|1.555258|1.534691|1.555578|1.597483|1.619960|2.808082|1.551953|2.692653|0.038719|0.037240|0.038666|0.041917|0.053485|0.053094|0.067614|0.068372|0.074026|0.079029|0.111321|0.124066|0.213784|0.500000| |1.392400|1.536345|1.703010|3.074114|2.459762|1.692129|3.035801|2.115212|2.023397|2.360535|0.065792|2.736726|5.914003|4.147904|3.934380|4.711559|7.061436|8.846920|5.603631|4.933548|5.626417|8.992553|17.706526|4.138721|1.519701|1.483964|1.442226|1.436466|1.469292|1.512063|2.542459|1.395866|2.455870|0.038576|0.036398|0.038186|0.040513|0.055158|0.055157|0.073433|0.074218|0.089799|0.111504|0.213726|0.107260|0.124064|0.216482|0.500000| |3.597732|4.569376|6.701987|13.599014|8.962448|4.653763|7.011404|5.596435|7.512256|9.783397|0.189833|6.967889|10.149698|4.277940|3.720801|2.961106|2.698935|2.891864|3.578802|3.605344|2.940674|2.520596|2.506219|35.668672|4.302427|4.124072|3.506843|3.197550|3.281332|3.736466|4.970835|2.578345|4.822069|0.096096|0.085090|0.099465|0.094172|0.148353|0.209573|0.144249|0.203311|0.107703|0.074596|0.065377|0.116895|0.078247|0.062236|0.061747|0.500000| |6.562844|7.030210|6.375349|12.628923|5.998640|3.893091|5.568993|6.285073|3.554637|3.277163|0.084023|2.710607|4.356599|2.128132|1.989962|1.749750|1.650489|1.727449|1.955160|2.015416|1.819599|1.630816|1.597323|6.801132|8.931501|17.764652|8.957087|5.730383|5.022725|5.626925|6.598766|3.455206|7.419958|0.138977|0.155524|0.229576|0.111593|0.084577|0.100711|0.068541|0.077043|0.057413|0.046175|0.042126|0.061925|0.050592|0.042306|0.040974|0.117494|0.500000| |3.760190|4.065224|3.713412|6.979414|4.091116|2.815709|4.291768|4.408747|2.599094|2.576652|0.068393|2.216412|3.752388|1.875679|1.737444|1.561931|1.508004|1.597911|1.786336|1.883610|1.749001|1.570126|1.512836|5.400298|5.589905|8.817701|17.748825|8.926811|5.648025|4.888392|7.764176|4.649721|12.136190|0.086891|0.101619|0.115935|0.083232|0.063875|0.072075|0.056059|0.062416|0.048977|0.041075|0.038859|0.057509|0.049562|0.041313|0.038964|0.089479|0.214629|0.500000| |4.840231|6.858637|5.001163|7.188341|6.425510|5.608349|8.334325|10.573560|3.601103|3.498342|0.103121|2.736742|4.574427|2.178730|1.967845|1.724381|1.655126|1.777665|2.046211|2.197487|1.995412|1.743224|1.665101|6.718029|8.777407|5.608265|4.891847|5.649491|8.977974|17.787611|12.272089|4.680638|7.787136|0.114083|0.138059|0.114989|0.211395|0.091635|0.088376|0.071158|0.071022|0.055625|0.044816|0.042077|0.069592|0.056910|0.045377|0.042290|0.098526|0.123410|0.106527|0.500000| |2.516795|2.811791|2.474023|4.192120|3.106544|2.363496|3.860111|3.661668|2.014743|2.072167|0.059135|1.803726|3.192766|1.614109|1.472111|1.345759|1.331999|1.438169|1.595436|1.741982|1.675903|1.495702|1.401968|4.107406|3.571217|3.581098|4.401864|6.301925|6.298849|4.405253|16.594796|17.671771|16.591939|0.061692|0.073153|0.068581|0.074571|0.052037|0.053012|0.046763|0.048518|0.040641|0.035169|0.034610|0.053266|0.049167|0.040155|0.036180|0.062646|0.083738|0.110550|0.111211|0.500000| 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