Version2.1 2021-01-14T12:02:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 30-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1C(=C(C(=N1)C(=O)[C@@H](C)OC(=O)CCNC(=O)c2ccc(cc2)[N+](=O)[O-])C)C(=O)OC C39617940 RHF 6-31G(d) (6D,7F) C[C@@H]1C(=C(C(=N1)C(=O)[C@@H](C)OC(=O)CCNC(=O)c2ccc(cc2)[N+](=O)[O-])C)C(=O)OC C01[X(C21H23N3O8)] 159 C1 526 COC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@H](OC(=O)CCNC(=O)c1ccc(cc1)[N+](=O)[O-])C COC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@H](OC(=O)CCNC(=O)c1ccc(cc1)[N+](=O)[O-])C COC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@@H](C)OC(=O)CCNC(=O)c2ccc(cc2)[N+]([O-])=O InChIKey=BEYCIIXVYHOUJA-CHWSQXEVSA-N InChI=1S/C21H23N3O8/c1-11-17(21(28)31-4)12(2)23-18(11)19(26)13(3)32-16(25)9-10-22-20(27)14-5-7-15(8-6-14)24(29)30/h5-8,12-13H,9-10H2,1-4H3,(H,22,27)/t12-,13-/m1/s1 InChI=1/C21H23N3O8/c1-11-17(21(28)31-4)12(2)23-18(11)19(26)13(3)32-16(25)9-10-22-20(27)14-5-7-15(8-6-14)24(29)30/h5-8,12-13H,9-10H2,1-4H3,(H,22,27)/t12-,13-/m1/s1/f/h22H C[C@@H]1C(=C(C(=N1)C(=O)[C@@H](C)OC(=O)CCNC(=O)c2ccc(cc2)[N+](=O)[O-])C)C(=O)OC C01[X(C21H23N3O8)] 159 C01 526 COC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@H](OC(=O)CCNC(=O)c1ccc(cc1)[N+](=O)[O-])C COC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@H](OC(=O)CCNC(=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C COC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@@H](C)OC(=O)CCNC(=O)[C]2[CH][CH][C]([CH][CH]2)N([O])[O] InChIKey=BEYCIIXVYHOUJA-CHWSQXEVSA-N InChI=1S/C21H23N3O8/c1-11-17(21(28)31-4)12(2)23-18(11)19(26)13(3)32-16(25)9-10-22-20(27)14-5-7-15(8-6-14)24(29)30/h5-8,12-13H,9-10H2,1-4H3,(H,22,27)/t12-,13-/m1/s1 InChI=1/C21H23N3O8/c1-11-17(21(28)31-4)12(2)23-18(11)19(26)13(3)32-16(25)9-10-22-20(27)14-5-7-15(8-6-14)24(29)30/h5-8,12-13H,9-10H2,1-4H3,(H,22,27)/t12-,13-/m1/s1/f/h22H 2938.4733283767 -1570.8055573 1-A 34013.5156 117 409 526 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2.8389 1.5242 1.3566 1.3244 1.0534 1.9848 1.4265 1.6695 1.7016 1.5168 1.9471 2.3754 2.1366 2.2985 3.0574 2.4918 2.8537 2.0027 1.2624 1.2965 2.0710 3.1822 1.6579 1.5989 2.4202 3.2639 2.6770 2.1495 1.5991 1.9959 1.5505 2.2452 4.4179 2.5264 2.1950 1.8379 4.2425 2.0316 1.9537 2.6381 1.7108 1.6567 1.8739 1.7262 1.6517 1.6546 1.6940 1.6632 1.7514 11.4311 1.6706 1.6883 3.9148 3.5697 13.9502 19.7740 10.6448 25.4817 22.2299 22.3245 27.6352 28.9787 30.2247 6.3494 6.3621 6.6615 6.4085 6.5850 6.4221 6.6869 7.0074 7.0025 7.0414 7.0690 7.1387 7.1563 7.2157 7.1305 7.2799 7.3490 7.3324 7.3883 7.5181 7.6373 7.6464 9.6843 0.3430 0.0800 0.6071 1.5504 0.6041 3.0525 0.8924 0.6343 0.9397 2.2138 4.7591 8.6254 1.1357 1.3964 7.2228 0.5742 1.5880 3.9844 1.7091 0.7631 0.7231 1.4377 4.4018 3.0452 4.2449 0.7681 7.5510 1.6384 9.7911 0.8240 7.5419 43.1882 13.5271 4.5754 19.2002 2.5968 3.8929 26.3832 35.7524 23.5511 26.1781 1.9358 21.6883 4.7374 2.4901 10.3728 11.9003 1.9475 3.5112 2.9220 0.4879 8.8631 5.9047 1.9551 4.3641 6.2661 52.1735 87.3833 17.2314 19.7634 3.8626 30.4999 1.2425 1.1216 61.9601 8.3762 50.4698 100.9923 21.3005 15.0372 89.2681 59.0034 11.9989 1.2467 7.1687 9.1411 5.6210 0.0352 10.0536 4.5142 9.6247 4.3999 2.1123 12.1706 41.6822 17.4253 26.2124 35.8223 50.2408 70.7985 41.7164 3.7003 3.5646 51.9537 66.3252 16.4832 103.2267 432.3882 448.9302 205.7204 104.7140 0.8577 9.5942 3.5707 129.1704 194.1860 69.6771 1.6625 4.3786 2.5186 16.6869 7.6819 227.5709 33.3308 22.0098 20.2900 8.5247 7.5446 7.2843 2.4772 4.5042 29.7101 376.5441 4.0989 6.9076 12.0039 319.8078 73.8955 54.9490 10.0099 440.7449 20.9851 260.2160 283.5348 290.5321 204.5003 27.6566 16.9421 7.0139 10.7797 7.2651 44.2706 23.8903 11.9736 0.3167 29.6751 16.5044 21.5414 17.9718 13.7766 9.6519 26.1587 24.5141 3.1698 8.0925 0.4671 1.3854 1.1168 38.1819 2.3722 0.3776 1.2863 4.6656 2.0199 0.5460 0.1993 0.1008 1.1536 0.4525 0.5414 0.2136 0.3473 0.5980 0.3343 0.5202 0.0758 0.1496 0.3974 0.5093 0.3237 1.6729 0.1633 0.3497 0.5781 0.1422 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0.6089 0.5880 0.7706 0.2841 0.4250 0.7544 0.4724 0.0306 0.0354 0.5916 0.1063 0.1828 0.0081 0.1604 0.8567 0.7866 0.6544 0.8384 0.8073 0.8569 0.8570 0.1473 0.8571 0.8265 0.8058 0.5106 0.6271 0.3681 0.3405 0.2827 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 6 6 1 6 6 6 7 6 8 6 1 6 8 6 8 6 6 7 6 8 6 6 6 6 6 6 7 8 8 6 6 8 8 6 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 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 12.00000 12.00000 15.99491 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 1.00783 1.00783 1.00783 3905.0165 61046.3968 62509.8680 1.00000 -0.00017 -0.00053 0.00016 0.99986 -0.01682 0.00054 0.01682 0.99986 1 0.02218 0.00142 0.00139 0.46216 0.02956 0.02887 12.79 14.74 21.25 32.94 37.64 62.47 70.51 73.75 95.30 100.73 121.16 138.07 148.70 158.28 185.01 196.50 199.68 230.36 245.85 255.03 270.09 297.09 314.26 325.48 337.19 358.68 379.02 398.00 413.54 440.65 455.10 472.38 500.21 503.78 531.55 552.85 592.01 630.86 659.36 662.54 666.82 707.07 722.97 770.29 796.82 806.56 855.98 869.47 897.80 918.94 991.04 991.90 1047.71 1083.08 1116.79 1157.15 1186.02 1191.81 1216.87 1238.91 1251.28 1268.41 1273.57 1313.28 1355.40 1380.21 1394.64 1405.39 1431.87 1467.18 1485.74 1521.42 1570.90 1574.96 1601.49 1602.13 1608.08 1625.95 1647.09 1678.19 1686.29 1715.05 1721.87 1740.96 1744.52 1757.29 1763.26 1787.80 1799.26 1818.08 1842.71 1867.43 1878.55 1894.21 1902.36 1936.18 1948.73 1958.67 2032.88 2048.92 2068.62 2088.88 2104.98 2108.63 2135.45 2142.34 2171.80 2231.56 2236.65 2245.48 2252.48 2262.59 2287.87 2323.44 2326.92 2346.13 2353.81 2355.70 2357.21 2361.32 2362.03 2363.71 2364.18 2365.55 2372.09 2407.21 2456.90 2548.79 2604.28 2609.71 2690.87 2706.57 2798.08 2861.79 2872.97 2912.29 4635.98 4645.03 4649.04 4651.92 4656.58 4682.45 4705.96 4728.67 4732.15 4735.91 4744.05 4768.25 4774.21 4781.71 4797.64 4802.41 4824.71 4838.49 4876.21 4918.27 4951.08 4952.64 5615.52 0.464824 0.495125 0.496070 0.396426 -1570.340734 -1570.310432 -1570.309488 -1570.409131 3.342043D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE C[C@@H]1C(=C(C(=N1)C(=O)[C@@H](C)OC(=O)CCNC(=O)c2ccc(cc2)[N+](=O)[O-])C)C(=O)OC C39617940 RHF 6-31G(d) (6D,10F) C1 445.148515 |X|Y|Z| 177.575464 40.629754 28.803875 59.232404 19 6 7 8 16 2 1 |36.858105| |12.439718|36.858105| |8.876753|17.538646|0.500000| |7.401924|12.611775|0.246274|36.858105| |5.487173|8.200907|0.174621|14.263905|36.858105| |5.741107|8.652889|0.182608|8.525891|12.766993|36.858105| |7.813187|13.135280|0.257378|8.152144|8.240841|15.100131|53.358707| |4.117446|5.227653|0.124286|5.164731|7.146305|12.679854|10.802870|36.858105| |3.441767|4.192381|0.101680|4.490738|6.355577|8.111534|7.484261|16.006624|73.516695| |3.737380|4.434514|0.111403|3.977179|4.757863|7.365507|9.089682|12.469102|14.228018|36.858105| |3.921751|4.773813|0.125455|4.043890|4.591436|7.040407|9.983992|8.888856|10.700751|17.674908|0.500000| |3.762926|4.047837|0.099545|3.551644|4.037094|5.730950|7.772127|7.570379|10.418809|12.505843|0.245388|36.858105| |2.929861|3.387829|0.087974|3.190781|3.791518|5.076204|6.170612|7.937113|12.633997|13.457659|0.258528|8.084978|73.516695| |2.674727|3.162588|0.084668|3.050725|3.614891|4.568201|5.514599|6.488377|11.099663|8.127754|0.205450|5.290090|25.549909|36.858105| |2.829025|3.474997|0.095283|3.363409|3.978340|4.988760|6.020765|6.513469|10.613940|7.199197|0.210083|4.626323|15.289085|16.005470|73.516695| |2.216025|2.535735|0.068292|2.487926|2.885800|3.409771|4.191165|4.479114|8.305079|5.192037|0.132374|4.078764|14.453692|12.655056|14.131071|36.858105| |2.008930|2.307730|0.063436|2.291806|2.613196|2.959720|3.680599|3.617034|6.693274|3.924546|0.106373|3.158683|9.195480|7.586695|12.115658|12.491051|36.858105| |1.752912|1.971431|0.054088|1.969300|2.216488|2.450155|3.075451|2.919317|5.478864|3.123541|0.083839|2.670102|7.043200|5.013409|7.998284|7.721150|13.095095|53.358707| |1.634810|1.810662|0.049864|1.784472|1.975618|2.190837|2.808358|2.567901|4.714504|2.818777|0.076557|2.493101|6.244204|4.178957|6.647368|5.988159|7.787931|19.199792|36.858105| |1.678711|1.851185|0.051190|1.794789|1.970255|2.218020|2.889556|2.592342|4.642013|2.943055|0.081230|2.623009|6.525814|4.294569|6.778109|5.905516|6.882600|11.570257|15.857136|73.516695| |1.454282|1.592374|0.043815|1.580701|1.736278|1.889599|2.428639|2.172368|4.019323|2.333110|0.063139|2.120065|4.982679|3.185302|5.181970|4.195036|5.014697|10.663725|12.640218|14.355438|36.858105| |1.354190|1.470613|0.040696|1.449729|1.572300|1.706640|2.223599|1.928205|3.516013|2.081890|0.057078|1.919830|4.338990|2.717738|4.500022|3.383405|3.911169|7.138758|7.694431|12.017140|13.707593|36.858105| |1.237226|1.334142|0.036887|1.321222|1.425818|1.530714|1.996803|1.710370|3.129805|1.823124|0.049861|1.702765|3.728885|2.292966|3.831263|2.765146|3.108680|5.404013|5.066257|8.093048|7.921788|13.791242|36.858105| |1.206626|1.300225|0.035781|1.299050|1.407494|1.498484|1.939812|1.675771|3.103861|1.760841|0.047693|1.648478|3.592960|2.197743|3.666478|2.647469|2.946357|5.152123|4.479981|6.843454|6.936734|8.015601|13.772391|36.858105| 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