Version2.4 2021-04-27T05:54:33Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1c2cc(c(cc2CC[NH2+]1)O)OC C03683318 RHF 6-31G(d) (6D,7F) C[C@@H]1c2cc(c(cc2CC[NH2+]1)O)OC C01[X(C11H16N1O2)] 84 C1 242 COc1cc2[C@@H](C)[NH2+]CCc2cc1O COc1cc2[C@@H](C)[NH2+]CCc2cc1O COc1cc2[C@@H](C)[NH2+]CCc2cc1O InChIKey=YTPRLBGPGZHUPD-SSDOTTSWSA-O InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/p+1/t7-/m1/s1 InChI=1/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/p+1/t7-/m1/s1/fC11H16NO2/h12H/q+1 C[C@@H]1c2cc(c(cc2CC[NH2+]1)O)OC C01[X(C11H16N1O2)] 84 C01 242 COc1cc2[C@@H](C)[NH2+]CCc2cc1O CO[C]1[CH][C]2[C]([CH][C]1O)CC[NH2][C@@H]2C CO[C]1[CH][C]2[C]([CH][C]1O)CC[NH2][C@@H]2C InChIKey=RQNCWIISARFYPL-SSDOTTSWSA-N InChI=1S/C11H16NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,13H,3-4,12H2,1-2H3/t7-/m1/s1 InChI=1/C11H16NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,13H,3-4,12H2,1-2H3/t7-/m1/s1 934.0010791957 -629.8253489 1-A 3080.0541 52 190 242 |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| -20.70849 -20.69201 -15.86153 -11.46069 -11.45147 -11.41806 -11.41537 -11.38713 -11.38704 -11.38098 -11.37994 -11.37779 -11.36252 -11.34519 -1.54605 -1.50865 -1.50078 -1.29321 -1.24088 -1.19724 -1.14519 -1.12358 -1.07541 -1.04994 -1.01160 -0.97264 -0.94794 -0.91924 -0.87478 -0.84692 -0.83793 -0.81518 -0.79097 -0.77598 -0.77064 -0.76042 -0.74284 -0.72817 -0.71377 -0.70763 -0.70148 -0.69341 -0.68889 -0.68313 -0.66082 -0.64254 -0.61977 -0.61755 -0.60808 -0.57834 -0.45216 -0.41764 |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|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| 0.00371 0.01931 0.03923 0.06983 0.09397 0.11175 0.12199 0.12809 0.14511 0.15044 0.16299 0.17345 0.17516 0.17705 0.19114 0.19569 0.20713 0.21984 0.22076 0.23006 0.23506 0.25295 0.27045 0.28817 0.31015 0.31921 0.32786 0.38716 0.41587 0.41904 0.44437 0.49817 0.52562 0.54800 0.55827 0.56891 0.59059 0.59311 0.61363 0.62765 0.63408 0.64948 0.65935 0.66783 0.68188 0.68877 0.70125 0.73769 0.74124 0.74940 0.77676 0.78322 0.80353 0.81967 0.82545 0.84889 0.85909 0.87638 0.88873 0.90655 0.91445 0.92095 0.93186 0.95461 0.96186 0.98098 0.98950 0.99379 1.01141 1.01689 1.02355 1.02659 1.03490 1.04423 1.04555 1.07407 1.08060 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18.6532 1.5743 5.5486 56.6926 69.6700 194.9426 0.1092 0.7402 1.1022 0.1941 0.6745 1.2837 0.3289 0.5390 0.4287 0.1312 0.7406 4.7838 1.2567 2.3069 0.7953 3.5444 1.9622 6.0100 0.8914 2.2545 1.4676 3.3548 1.6631 1.9874 18.2651 2.4034 5.3277 0.7833 1.6980 2.2196 1.4005 2.5745 3.3354 1.5420 2.6902 7.3329 2.2022 0.3450 9.2374 6.3913 4.0848 2.2035 7.4104 2.0676 1.9118 3.4100 6.2718 6.7389 1.6516 7.9601 15.4620 9.2855 21.2297 4.6345 2.3030 1.3503 12.3072 18.1261 7.9341 3.3869 20.2607 16.9603 10.8013 8.7254 10.7061 26.1957 15.9672 34.0617 117.1404 126.1231 94.1500 90.2622 67.0805 132.5176 69.3110 37.1492 36.2401 78.8779 124.8671 85.2224 53.7280 55.8079 57.5300 66.6887 0.7439 0.7500 0.7243 0.5684 0.4796 0.7109 0.7059 0.7372 0.6428 0.2363 0.5161 0.1942 0.6931 0.6005 0.7121 0.4997 0.7393 0.1203 0.2241 0.3833 0.7051 0.3296 0.4888 0.1621 0.1218 0.2741 0.2102 0.3268 0.6033 0.6850 0.7160 0.7498 0.7228 0.6148 0.6213 0.7459 0.7245 0.6814 0.0659 0.3901 0.7499 0.6302 0.1488 0.7276 0.7101 0.4364 0.7018 0.5885 0.4698 0.5460 0.1710 0.1888 0.3374 0.7262 0.6050 0.6530 0.3514 0.7402 0.7384 0.5848 0.6731 0.7005 0.6928 0.5665 0.1517 0.5530 0.7432 0.7497 0.1804 0.0690 0.0328 0.2774 0.6167 0.1087 0.6473 0.7489 0.6044 0.6793 0.4844 0.2897 0.2406 0.0974 0.5686 0.2582 0.8532 0.8571 0.8401 0.7248 0.6483 0.8310 0.8276 0.8487 0.7826 0.3823 0.6808 0.3253 0.8187 0.7504 0.8318 0.6664 0.8501 0.2148 0.3661 0.5542 0.8270 0.4958 0.6566 0.2789 0.2171 0.4303 0.3474 0.4926 0.7526 0.8130 0.8345 0.8570 0.8391 0.7615 0.7664 0.8545 0.8402 0.8105 0.1236 0.5612 0.8571 0.7732 0.2591 0.8423 0.8305 0.6077 0.8248 0.7410 0.6393 0.7063 0.2920 0.3176 0.5046 0.8414 0.7539 0.7901 0.5200 0.8507 0.8495 0.7380 0.8046 0.8239 0.8186 0.7233 0.2634 0.7122 0.8527 0.8569 0.3056 0.1291 0.0635 0.4343 0.7629 0.1961 0.7859 0.8564 0.7534 0.8090 0.6527 0.4493 0.3879 0.1775 0.7250 0.4104 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 6 6 1 6 6 6 6 6 6 6 6 7 1 1 8 8 6 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 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 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 1563.81769 3667.56816 5076.46197 0.99978 0.02097 0.00223 -0.02096 0.99977 -0.00379 -0.00231 0.00374 0.99999 1 0.05539 0.02362 0.01706 1.15406 0.49208 0.35551 70.68 111.34 153.40 238.64 263.84 343.40 358.20 398.89 417.70 437.47 505.51 552.07 593.30 631.00 662.63 683.30 721.08 747.38 807.67 847.32 957.80 1051.59 1056.09 1118.98 1149.01 1247.34 1342.73 1364.31 1385.18 1396.22 1441.54 1494.75 1559.77 1599.24 1630.53 1663.47 1710.29 1761.31 1775.54 1832.81 1859.33 1896.62 1901.23 1930.40 1937.69 1967.94 2004.05 2051.22 2080.55 2127.72 2169.52 2194.63 2219.27 2250.86 2264.17 2280.42 2313.09 2342.94 2351.61 2355.28 2371.08 2373.02 2377.73 2381.17 2458.39 2567.18 2620.85 2624.06 4614.14 4628.85 4635.64 4672.68 4710.89 4723.42 4726.76 4737.23 4792.62 4803.96 4829.75 4873.47 4918.94 5267.37 5366.65 5854.41 0.282657 0.294942 0.295886 0.244185 -629.542692 -629.530407 -629.529463 -629.581164 1.734060D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[C@@H]1c2cc(c(cc2CC[NH2+]1)O)OC C03683318 RHF 6-31G(d) (6D,10F) C1 194.118104 |X|Y|Z| 30.352213 45.155675 10.935936 24.655826 10 6 7 9 1 |36.858105| |12.476348|36.858105| |8.876093|17.570435|0.500000| |7.382719|12.527151|0.245288|36.858105| |6.307114|7.584220|0.179047|13.555438|36.858105| |4.382949|5.033005|0.125705|7.891051|13.895932|36.858105| |3.701949|4.423541|0.110663|6.835805|7.931954|13.537053|36.858105| |3.887394|4.991517|0.122123|7.936266|6.903875|7.941640|13.905903|36.858105| |5.059599|7.488285|0.170148|13.779415|7.914315|6.836693|7.901854|13.635727|36.858105| |4.413133|6.326508|0.151476|7.493262|4.985716|4.428983|5.047284|7.626962|12.567795|36.858105| |4.986093|7.559219|0.192310|6.652046|4.475259|3.736027|3.882321|5.034530|7.581530|12.567427|36.858105| |7.780069|12.588877|0.256225|7.715848|5.058522|3.910058|3.779171|4.560024|6.830113|7.811161|12.706199|53.358707| |7.229532|9.196068|0.230251|5.706152|4.193748|3.319688|3.173534|3.686504|5.049477|5.735938|9.175134|25.695628|0.500000| |7.375771|9.184731|0.182247|6.922499|4.784750|3.809631|3.731556|4.497105|6.457853|7.378435|9.230358|25.655991|0.327922|0.500000| |2.957982|3.377913|0.086889|4.624014|5.260656|7.999449|14.290243|8.143513|5.257020|3.939955|3.127969|4.095003|0.072424|0.083323|73.516695| |3.617586|3.860810|0.100143|5.170021|7.863609|14.175351|8.254622|5.331983|4.617978|3.379196|2.963719|4.228902|0.076104|0.084744|12.850431|73.516695| |3.646737|3.652267|0.096776|4.453810|6.629442|7.971618|5.249783|3.983260|3.765095|2.903095|2.676873|3.937350|0.072708|0.078540|8.382358|24.053358|36.858105| |17.567825|8.776559|0.173188|6.779816|5.968470|4.369989|3.752376|3.929447|4.975642|4.338624|4.601583|9.361375|0.170844|0.212652|5.366777|6.448291|3.605551|0.500000| |17.543613|8.789416|0.212634|5.430788|4.687598|3.522178|3.083830|3.267622|4.144989|3.901119|4.665952|9.835034|0.221065|0.187589|4.524054|5.355829|3.068380|0.299210|0.500000| |17.635749|8.836618|0.213825|6.579682|6.708715|4.599442|3.675558|3.659354|4.495038|3.775814|4.096763|7.632112|0.147505|0.146288|5.272893|6.997771|4.193410|0.302106|0.304286|0.500000| |6.951851|7.074813|0.176729|8.853371|17.781157|9.022231|5.651526|4.973092|5.639636|4.062224|3.908630|6.272696|0.111646|0.120658|7.545833|12.575001|7.391982|0.174429|0.141851|0.241004|0.500000| |3.263828|4.059266|0.101969|5.638118|4.969102|5.661510|9.059879|17.727764|8.847827|7.086357|4.601825|5.403004|0.091545|0.110170|13.283794|7.679570|3.338886|0.092201|0.078801|0.085030|0.107885|0.500000| |4.097067|5.310358|0.124080|6.036304|4.352925|3.981182|4.566403|6.575450|8.853727|17.515921|8.894968|9.263190|0.145038|0.208356|6.598020|5.559563|2.701985|0.118016|0.101984|0.096675|0.100907|0.181871|0.500000| |3.593182|4.879789|0.126262|5.719843|4.244987|3.999546|4.747106|7.102354|8.877770|17.587365|8.985476|7.699884|0.127433|0.146464|6.927589|5.595378|2.689446|0.097202|0.090410|0.088672|0.097768|0.209386|0.304555|0.500000| |4.189176|5.562333|0.145266|4.889369|3.594918|3.109667|3.256832|4.103419|5.512646|8.761254|17.629109|12.348741|0.227483|0.218038|4.852700|4.538140|2.332359|0.110429|0.114437|0.096757|0.089709|0.109488|0.218932|0.206474|0.500000| |4.666196|7.144256|0.215005|6.218839|4.390677|3.666830|3.746668|4.685497|6.647220|8.778736|17.626533|12.447607|0.217785|0.181221|5.411115|5.231429|2.683073|0.114183|0.122992|0.111356|0.108353|0.118547|0.173545|0.217599|0.300335|0.500000| |2.847897|3.156437|0.082006|4.191011|5.061482|7.928335|10.092990|6.077100|4.432884|3.389977|2.806620|3.761774|0.067495|0.076420|35.622695|15.826340|5.488329|0.080609|0.068204|0.081107|0.118620|0.152108|0.089005|0.092195|0.068506|0.076571|0.500000| |3.768573|3.821370|0.105274|4.511995|6.622572|7.023706|4.760006|3.793150|3.716698|2.895997|2.739804|4.029934|0.075163|0.078525|7.429966|16.443014|17.580456|0.099204|0.088800|0.123564|0.220844|0.088409|0.073468|0.074881|0.065957|0.077985|0.129731|0.500000| |3.036364|3.027474|0.081046|3.584697|4.861349|5.872952|4.430812|3.423294|3.173372|2.534321|2.338981|3.388671|0.063340|0.067996|7.679317|16.960259|17.675303|0.084089|0.073010|0.095156|0.144910|0.082660|0.066299|0.066299|0.057540|0.065179|0.144625|0.299903|0.500000| |4.037374|3.812077|0.098332|4.507639|6.622905|7.010613|4.747166|3.780623|3.703812|2.886294|2.691675|4.084370|0.075651|0.082820|7.414171|16.442713|17.579754|0.113964|0.093146|0.131873|0.221385|0.088104|0.075814|0.072875|0.065425|0.073751|0.129472|0.297932|0.299949|0.500000| 629.092942 -3324.966352 1217.904786 -85.857877 -1563.826500 934.001146 -629.825354 2.001164 3D21800000000010 41EA5068B8E00004 41800A0070AF8AFB 40E9211FFFFFFFFD C030000000000001 418896E297FFFFFF