Version2.4 2021-06-01T09:23:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(n[nH]1)O)[C@@H](c2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br)c4c(n[nH]c4O)C C09012191 RHF 6-31G(d) (6D,7F) Cc1c(c(n[nH]1)O)[C@@H](c2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br)c4c(n[nH]c4O)C C01[X(C23H21Br1N4O5)] 156 C1 552 COc1cc(ccc1OC(=O)c1cccc(c1)Br)[C@H](c1c(O)n[nH]c1C)c1c(C)n[nH]c1O COc1cc(ccc1OC(=O)c1cccc(c1)Br)[C@H](c1c(O)n[nH]c1C)c1c(C)n[nH]c1O COc1cc(ccc1OC(=O)c2cccc(Br)c2)[C@@H](c3c(O)[nH]nc3C)c4c(C)[nH]nc4O InChIKey=AMQUBVKPHACYEK-UHFFFAOYSA-N InChI=1S/C23H21BrN4O5/c1-11-18(21(29)27-25-11)20(19-12(2)26-28-22(19)30)13-7-8-16(17(10-13)32-3)33-23(31)14-5-4-6-15(24)9-14/h4-10,20H,1-3H3,(H2,25,27,29)(H2,26,28,30) InChI=1/C23H21BrN4O5/c1-11-18(21(29)27-25-11)20(19-12(2)26-28-22(19)30)13-7-8-16(17(10-13)32-3)33-23(31)14-5-4-6-15(24)9-14/h4-10,20H,1-3H3,(H2,25,27,29)(H2,26,28,30)/f/h25,28-30H/t20-/m1/s1 Cc1c(c(n[nH]1)O)[C@@H](c2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br)c4c(n[nH]c4O)C C01[X(C23H21Br1N4O5)] 156 C01 552 COc1cc(ccc1OC(=O)c1cccc(c1)Br)[C@H](c1c(O)n[nH]c1C)c1c(C)n[nH]c1O CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]1[CH][CH][CH][C]([CH]1)Br)[C@H]([C]1[C](C)N[N][C]1O)[C]1[C](O)N[N][C]1C CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]2[CH][CH][CH][C](Br)[CH]2)[C@@H]([C]3[C](C)[N]N[C]3O)[C]4[C](C)N[N][C]4O InChIKey=AMQUBVKPHACYEK-UHFFFAOYSA-N InChI=1S/C23H21BrN4O5/c1-11-18(21(29)27-25-11)20(19-12(2)26-28-22(19)30)13-7-8-16(17(10-13)32-3)33-23(31)14-5-4-6-15(24)9-14/h4-10,20H,1-3H3,(H2,25,27,29)(H2,26,28,30) InChI=1/C23H21BrN4O5/c1-11-18(21(29)27-25-11)20(19-12(2)26-28-22(19)30)13-7-8-16(17(10-13)32-3)33-23(31)14-5-4-6-15(24)9-14/h4-10,20H,1-3H3,(H2,25,27,29)(H2,26,28,30)/f/h25,28-30H/t20-/m1/s1 3743.4137321718 -4045.1523903 1-A 24919.8303 131 421 552 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1.2683 2.3805 1.8127 2.2692 2.1433 2.2666 3.0601 2.2415 2.0236 1.8990 1.2494 3.0788 1.4910 1.6843 2.4464 4.4604 3.1088 3.2977 4.2566 1.7655 2.0328 2.1413 1.8903 3.4909 2.3358 2.4807 2.4105 2.1264 2.4088 4.3166 3.7814 3.1630 1.6925 1.6349 1.7584 1.9634 1.8177 3.6861 1.6887 1.7251 9.1275 7.1947 5.2332 8.1763 10.0066 10.4269 12.9763 10.5629 11.5030 11.8556 13.1711 31.1822 6.3240 6.5772 6.3036 6.3505 6.8949 7.0421 7.0091 7.0884 7.0940 7.2393 7.3387 7.3691 7.4355 7.4819 7.4790 7.5349 7.6136 9.8537 9.8635 10.3783 10.4832 0.0813 0.1054 0.5084 0.8739 0.7545 0.2418 0.5147 1.4540 2.9723 1.5100 1.6234 1.4638 0.0544 0.0470 0.3037 0.4246 0.1999 0.4229 0.9583 2.2818 0.5606 0.1103 1.2383 1.8913 3.5263 0.5896 16.1387 4.2621 7.6642 2.0956 13.9602 5.0424 16.6910 2.6772 7.2645 88.2241 167.3164 14.1595 0.2293 13.5318 1.7177 91.2494 6.2931 10.5803 6.1238 21.9479 18.8835 1.3291 10.7246 10.9178 5.2530 5.2864 8.9000 17.5499 5.2863 8.4429 25.7786 21.0463 0.8760 3.7557 35.9162 62.3941 38.1160 24.5962 3.3496 38.8661 20.6668 2.5907 9.9907 10.3903 14.5871 3.3286 4.4005 0.7420 0.5131 7.9587 11.0375 29.4072 0.1427 23.9995 10.2003 4.1949 34.9398 4.8595 53.5110 31.3710 27.6172 39.1513 4.6288 33.5869 59.3362 128.8292 10.0374 3.4493 14.9486 19.8495 29.8992 153.4692 41.6384 183.9648 27.7535 636.3702 19.0899 15.7660 35.6148 37.6275 632.9520 67.0169 52.6772 22.4219 6.0883 50.1226 20.6030 68.8777 9.4354 7.9056 6.3603 7.5520 23.9270 15.1838 22.6996 10.4690 31.3124 18.4974 130.5056 291.0634 30.6966 142.1113 35.3181 13.9349 8.1680 161.2045 56.9957 171.8252 315.5031 15.5021 16.4039 42.8568 25.5697 23.7138 38.1780 26.5338 10.0846 20.5746 36.2247 9.4120 9.2984 5.8338 5.2663 4.0962 3.5254 0.3138 144.1602 127.3468 283.6038 131.3987 1.6567 0.7260 0.6611 2.1212 4.3158 2.5416 1.5244 1.2579 1.4991 0.1059 0.9454 2.0754 0.2160 0.5815 3.6649 1.0376 0.6749 1.0001 1.3319 1.0239 1.8632 2.3636 0.0737 0.8906 0.8712 0.6532 1.0969 8.1891 2.7175 0.6967 0.5635 0.8547 1.3651 0.7727 1.3391 0.6395 2.8778 1.2040 0.2129 2.3156 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0.2626 0.2606 0.4133 0.5133 0.3832 0.4305 0.4499 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 6 7 7 1 8 6 1 6 6 6 6 6 6 8 6 8 6 8 6 6 6 6 6 6 35 6 6 7 7 1 6 8 6 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 14.00307 1.00783 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 12.00000 12.00000 14.00307 14.00307 1.00783 12.00000 15.99491 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 8404.7465 42869.2987 45201.7881 0.99984 -0.01562 -0.00927 0.01534 0.99946 -0.02911 0.00972 0.02897 0.99953 1 0.01031 0.00202 0.00192 0.21473 0.04210 0.03993 14.85 25.67 30.74 34.52 45.43 55.08 75.89 88.55 95.61 113.44 140.06 146.67 199.33 218.48 223.43 236.00 238.15 248.28 258.14 281.98 303.69 312.14 329.42 382.94 424.57 429.80 451.65 462.59 492.52 514.82 528.85 533.80 535.83 556.46 562.69 594.54 610.71 633.52 688.43 703.67 728.72 740.07 754.05 762.48 785.80 820.77 851.75 880.31 914.67 944.31 970.32 1002.90 1026.98 1040.01 1072.81 1080.61 1112.30 1129.55 1159.60 1176.49 1194.47 1208.63 1212.08 1257.97 1282.84 1299.34 1322.24 1328.23 1356.04 1417.65 1432.76 1484.96 1526.77 1553.42 1553.91 1566.74 1582.13 1583.92 1632.41 1633.56 1655.53 1679.11 1682.12 1685.32 1694.28 1715.05 1738.29 1756.82 1787.75 1795.10 1801.24 1817.95 1840.35 1861.61 1891.61 1899.34 1917.40 1933.17 1937.45 1951.19 1980.75 2035.62 2047.41 2057.37 2069.21 2085.67 2096.27 2125.10 2152.59 2215.65 2252.32 2262.98 2266.81 2273.14 2302.93 2338.63 2341.36 2346.75 2353.69 2355.64 2371.92 2374.62 2386.58 2397.01 2423.63 2443.43 2482.26 2533.35 2553.32 2573.05 2588.73 2601.30 2609.00 2622.19 2904.40 4615.80 4623.99 4628.57 4634.51 4691.34 4725.87 4729.13 4751.48 4756.36 4802.21 4863.34 4871.11 4893.41 4899.70 4900.57 4916.62 4946.40 5655.33 5658.32 5847.20 5878.63 0.447095 0.476305 0.477249 0.381774 -4044.705296 -4044.676086 -4044.675141 -4044.770617 3.202281D-04 MUNgauss RevisionA2.1 retrievium 01-Jun-2021 DUDE Cc1c(c(n[nH]1)O)[C@@H](c2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br)c4c(n[nH]c4O)C C09012191 RHF 6-31G(d) (6D,10F) C1 512.069531 |X|Y|Z| 54.151915 42.819641 141.967018 69.047522 25 6 7 8 20 4 1 |36.858105| |12.700677|36.858105| |7.225367|13.852542|36.858105| |5.183482|8.724451|13.444414|36.858105| |5.217336|8.488929|8.405228|14.745004|53.358707| |7.725197|14.227673|8.755938|9.180575|19.256434|53.358707| |6.925374|9.088213|6.059883|6.328758|12.809545|26.136055|0.500000| |3.852846|5.475688|7.835523|14.245665|11.244027|7.692455|0.124422|73.516695| |5.574542|7.207352|12.591558|7.338890|7.004946|7.063674|0.114644|11.185635|36.858105| |4.423180|5.660344|9.150880|7.100518|6.626365|6.202248|0.102678|12.651784|17.547966|0.500000| |4.482122|5.314524|7.453239|5.614523|5.769258|5.712018|0.096915|9.462018|12.408537|0.252243|36.858105| |4.500906|5.222280|6.441094|5.224591|5.770789|5.829421|0.100652|8.488306|7.422176|0.160723|13.797057|36.858105| |3.472932|3.808991|4.388608|3.890179|4.539624|4.526463|0.081604|6.706984|4.960299|0.119219|7.917995|13.644583|36.858105| |2.932304|3.172018|3.695215|3.330380|3.871574|3.805269|0.069270|6.002036|4.417874|0.112686|6.857124|7.950063|13.943787|36.858105| |2.917182|3.180095|3.843688|3.411977|3.857318|3.758374|0.067788|6.297821|5.008591|0.133615|7.860032|6.838834|7.927289|13.620543|36.858105| |3.449961|3.871762|5.002702|4.204113|4.527323|4.407522|0.077540|7.691061|7.572976|0.201860|13.596869|7.951259|6.906849|7.972890|13.810107|36.858105| |2.448758|2.622304|3.080703|2.812471|3.258837|3.167223|0.058087|5.268352|3.862370|0.107472|5.173393|4.620433|5.311528|8.201913|14.210892|7.882009|73.516695| |2.303556|2.467923|2.910049|2.676272|3.096246|2.992380|0.054974|5.086189|3.684395|0.107567|4.492599|3.790203|3.992166|5.258005|8.027153|6.705330|24.144660|36.858105| |2.466203|2.610460|2.929782|2.716866|3.266141|3.215569|0.059811|4.922471|3.349176|0.087462|4.585287|5.213007|8.023916|13.830356|7.949569|5.225405|12.725710|4.692949|73.516695| |2.180034|2.339345|2.629901|2.527150|3.059790|2.952432|0.055214|4.707859|2.941288|0.079314|3.832249|4.201819|5.774082|8.145636|6.169438|4.367550|11.183577|4.447345|25.309531|36.858105| |2.174629|2.387724|2.732029|2.694857|3.232447|3.050080|0.056709|5.173114|3.034597|0.083744|3.916810|4.195859|5.428661|7.126568|5.991346|4.458529|10.637752|4.489483|15.217466|16.088465|73.516695| |1.900820|2.001051|2.195061|2.116044|2.617951|2.549567|0.048381|3.903889|2.412374|0.065161|2.987954|3.238893|4.174083|5.231157|4.350252|3.330819|8.356667|3.648850|14.420378|12.775878|14.302279|36.858105| |1.706726|1.806454|1.975061|1.941078|2.422749|2.336686|0.044590|3.624254|2.137709|0.058606|2.566459|2.737376|3.351764|3.971084|3.506896|2.827615|6.777391|3.177981|9.365468|7.718813|12.022970|13.715429|36.858105| |1.539020|1.610522|1.736956|1.705751|2.154253|2.092097|0.040265|3.158770|1.864209|0.051058|2.186108|2.318344|2.761881|3.163645|2.857057|2.379210|5.517415|2.690080|7.133879|5.084190|8.067182|7.939731|13.777968|36.858105| |1.515875|1.564595|1.670724|1.621387|2.056633|2.021100|0.039052|2.962607|1.795632|0.048738|2.097660|2.230928|2.654736|3.017553|2.716414|2.272367|5.230513|2.550765|6.839868|4.468422|6.768246|6.870208|7.937353|13.747688|36.858105| |1.647674|1.686951|1.798972|1.720643|2.173603|2.155434|0.041544|3.112497|1.950900|0.052361|2.311870|2.480770|3.014790|3.477227|3.060574|2.512757|5.871086|2.779379|8.241458|5.051921|7.125869|7.980982|6.905237|7.972221|13.773604|36.858105| |1.859326|1.916470|2.067420|1.962343|2.449605|2.425759|0.046345|3.552506|2.271157|0.060581|2.776434|3.016306|3.835640|4.649057|3.902902|3.058886|7.460047|3.325342|12.409708|7.566598|9.390255|13.712981|7.907585|6.855780|7.908004|13.795015|36.858105| |1.561100|1.567373|1.644192|1.557469|1.986456|1.997254|0.038804|2.777033|1.774387|0.047282|2.058527|2.197523|2.590235|2.880665|2.592421|2.203954|4.894545|2.391251|6.355610|3.556810|5.254266|4.600280|4.090197|4.599654|6.695998|10.033138|6.700677|2539.412838| |5.809676|6.084115|7.515959|4.980577|5.464743|5.925990|0.101940|7.680727|12.568153|0.251991|7.552081|5.404647|4.060529|3.776087|4.317270|6.048034|6.284136|3.478046|5.324413|2.605694|4.647568|2.205709|1.952546|1.731779|1.694318|1.852986|2.131931|58.717823|36.858105| |4.934405|4.984572|5.635264|4.232353|4.872891|5.243903|0.093241|6.715740|7.233080|0.190720|4.944550|3.865734|3.121336|2.986964|3.404654|4.437501|5.278082|3.052023|4.409280|2.217288|3.975639|1.921488|1.730710|1.554950|1.523398|1.649557|1.864474|52.797770|13.340811|36.858105| |4.420205|4.077428|4.263844|3.350494|4.040370|4.426308|0.081643|5.367721|5.124618|0.132580|4.030687|3.337601|2.808558|2.718550|3.053703|3.767024|4.864154|2.815322|4.115127|2.061126|3.639023|1.818883|1.636840|1.486139|1.471308|1.599923|1.793464|52.051415|8.420563|14.677715|53.358707| |4.681617|4.101610|4.218996|3.241992|3.919520|4.360741|0.080649|5.151993|5.188098|0.125310|4.413122|3.729369|3.152694|3.035157|3.368546|4.098815|5.286168|2.969906|4.567974|2.232680|3.871552|1.968536|1.745376|1.582732|1.580135|1.740564|1.965536|57.028398|8.723053|9.077217|19.247044|53.358707| |4.070946|3.497393|3.509661|2.797138|3.455707|3.841574|0.072514|4.491943|4.135996|0.101990|3.732438|3.291118|2.885642|2.804662|3.061789|3.558340|4.918796|2.757618|4.327287|2.116198|3.632200|1.895562|1.681485|1.538280|1.549039|1.711908|1.917765|56.922803|6.050673|6.267502|12.696263|26.121887|0.500000| |5.486275|4.974864|5.364778|3.858997|4.510075|5.022777|0.090206|6.031906|7.276793|0.157704|6.241162|5.043107|4.028205|3.777185|4.202684|5.397161|6.224937|3.373253|5.435860|2.594594|4.493793|2.232078|1.951421|1.744998|1.733285|1.921890|2.210203|62.022362|13.915003|8.712470|11.658845|19.462107|0.253711|36.858105| |5.007284|4.430545|4.615738|3.467435|4.146312|4.623284|0.084537|5.469449|5.810279|0.127236|6.096030|5.549594|4.646383|4.285502|4.515014|5.338334|6.585850|3.386202|6.178691|2.840215|4.781508|2.448916|2.098634|1.875622|1.884243|2.126220|2.471478|69.196537|7.660883|5.420379|7.492156|11.334105|0.204446|14.285393|73.516695| |4.135990|4.487810|5.141106|4.296175|4.981765|5.112035|0.091409|7.079120|5.873319|0.180184|4.103015|3.291565|2.713588|2.616221|2.969089|3.771502|4.714111|2.784966|3.930111|2.030710|3.707162|1.769313|1.620930|1.460351|1.419000|1.516251|1.698397|48.262798|7.268777|12.713970|10.658742|7.327046|0.119779|5.214097|6.824002|36.858105| |17.603307|8.877198|6.433563|4.590731|6.016575|8.019967|0.147615|6.356383|5.621196|0.119881|4.913900|5.139804|3.947473|3.269197|3.197321|3.740841|4.707081|2.444939|4.849636|2.357775|4.116264|2.050432|1.816439|1.634529|1.620340|1.780569|2.024620|57.630432|6.019057|4.751791|6.000412|6.914701|0.124331|6.348352|11.330201|3.787814|0.500000| |17.561708|8.927905|5.503677|4.485542|6.656047|10.108497|0.216998|6.076439|4.297975|0.099907|3.666105|3.814612|3.084270|2.612504|2.555032|2.925671|3.878159|2.050779|4.001847|2.011857|3.564795|1.777303|1.608023|1.460750|1.441782|1.560588|1.744843|50.624140|4.367278|3.914791|4.948409|5.183200|0.095974|4.242306|7.203522|3.456668|0.301891|0.500000| |17.589206|8.895483|6.249899|4.583453|6.130178|8.301365|0.155577|6.322036|5.317475|0.121397|4.107400|3.894284|3.087654|2.705547|2.766261|3.299297|4.203818|2.270855|4.079263|2.039316|3.615675|1.791489|1.615037|1.463599|1.444694|1.567469|1.758626|50.837074|6.259487|5.875408|7.360749|7.470172|0.130196|5.931087|8.858757|4.798920|0.302500|0.301103|0.500000| |3.439717|4.715502|5.956124|10.169722|11.049118|7.159914|0.121082|35.661845|4.810650|0.146664|4.261602|4.019379|3.329368|2.997748|3.085148|3.605867|4.703903|2.559935|4.499200|2.462198|4.831670|2.071371|1.949473|1.709522|1.598016|1.664660|1.882363|50.569072|3.581180|3.234619|3.621962|3.473017|0.062755|2.919621|4.778563|3.457396|0.088180|0.087659|0.088308|0.500000| |5.344881|6.403195|7.271812|5.865734|6.765199|7.119321|0.121351|8.744606|6.826991|0.145694|8.920771|17.757365|8.910212|5.668655|4.937761|5.642563|6.519343|3.132307|7.509487|3.551067|6.332481|2.856380|2.467832|2.126669|2.054936|2.265307|2.692232|69.370406|5.084631|3.738141|4.407972|4.876040|0.088194|4.729621|9.111203|3.223730|0.170179|0.126683|0.120597|0.116942|0.500000| |3.255034|3.499738|3.825803|3.501949|4.270487|4.295009|0.079190|5.976312|4.039126|0.098428|5.631528|8.846511|17.730859|9.039547|5.653689|4.970772|7.645500|3.340875|13.102713|5.567670|9.050688|4.244460|3.415295|2.839973|2.748922|3.132694|3.963528|91.738396|3.424468|2.726070|3.398065|3.800201|0.072260|3.452829|7.125613|2.403534|0.102702|0.082797|0.079559|0.084876|0.214044|0.500000| |3.238545|3.607655|4.642781|3.952443|4.269363|4.136643|0.073178|7.374705|7.150026|0.217027|8.926822|5.668683|4.972790|5.656360|8.943899|17.757391|12.551410|7.454936|7.491645|3.707878|6.803002|2.954800|2.574514|2.202035|2.105317|2.300858|2.735496|69.511967|6.267876|4.901322|5.578973|5.829707|0.102168|5.364210|8.696798|4.231767|0.095152|0.076393|0.088889|0.096434|0.124347|0.107880|0.500000| |2.406271|2.537081|2.975021|2.667636|3.088698|3.029598|0.055666|4.964855|3.860329|0.111908|4.535772|3.711909|3.762533|4.711167|6.985108|6.690092|16.435842|17.569985|7.327192|3.746274|6.566037|3.167444|2.759768|2.395272|2.318934|2.547991|3.000165|77.219303|3.850635|3.414182|4.351925|4.622912|0.087588|3.809825|6.688965|3.043973|0.071182|0.059022|0.066857|0.068996|0.086010|0.087589|0.226848|0.500000| |2.316157|2.538438|3.054181|2.871562|3.277801|3.106994|0.056731|5.631815|3.862673|0.118099|4.581803|3.769641|3.837734|4.822562|7.119141|6.721050|16.451709|17.577108|7.454373|4.133290|7.903591|3.351819|3.014661|2.544257|2.369247|2.526181|2.981369|73.676115|3.512677|3.116826|3.811445|3.906575|0.072986|3.255834|5.629095|2.935417|0.067200|0.057242|0.063422|0.078474|0.087285|0.089266|0.220592|0.298582|0.500000| 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