Version2.4 2021-04-27T09:15:22Z 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 Cc1ccc(cc1C)[C@](C)(CN[NH3+])O C41206860 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1C)[C@](C)(CN[NH3+])O C01[X(C11H19N2O1)] 93 C1 248 [NH3+]NC[C@@](c1ccc(c(c1)C)C)(O)C [NH3+]NC[C@@](c1ccc(c(c1)C)C)(O)C Cc1ccc(cc1C)[C@@](C)(O)CN[NH3+] InChIKey=BCBJYECLDJCVNH-NSHDSACASA-O InChI=1S/C11H18N2O/c1-8-4-5-10(6-9(8)2)11(3,14)7-13-12/h4-6,13-14H,7,12H2,1-3H3/p+1/t11-/m0/s1 InChI=1/C11H18N2O/c1-8-4-5-10(6-9(8)2)11(3,14)7-13-12/h4-6,13-14H,7,12H2,1-3H3/p+1/t11-/m0/s1/fC11H19N2O/h12H/q+1 Cc1ccc(cc1C)[C@](C)(CN[NH3+])O C01[X(C11H19N2O1)] 93 C01 248 [NH3+]NC[C@@](c1ccc(c(c1)C)C)(O)C [NH3]NC[C@@]([C]1[CH][CH][C]([C]([CH]1)C)C)(O)C C[C]1[CH][CH][C]([CH][C]1C)[C@@](C)(O)CN[NH3] InChIKey=GTZREEVIAGOBHD-NSHDSACASA-N InChI=1S/C11H19N2O/c1-8-4-5-10(6-9(8)2)11(3,14)7-13-12/h4-6,13-14H,7H2,1-3,12H3/t11-/m0/s1 InChI=1/C11H19N2O/c1-8-4-5-10(6-9(8)2)11(3,14)7-13-12/h4-6,13-14H,7H2,1-3,12H3/t11-/m0/s1 932.6871818825 -611.1064764 1-A 3743.7947 53 195 248 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.70116 -15.91605 -15.79441 -11.43637 -11.41875 -11.35587 -11.34670 -11.33556 -11.33447 -11.33192 -11.32913 -11.32470 -11.30417 -11.30128 -1.57096 -1.51372 -1.32675 -1.26508 -1.19631 -1.13944 -1.12934 -1.09057 -1.04485 -1.01887 -0.99439 -0.98366 -0.94651 -0.91510 -0.89672 -0.88450 -0.82936 -0.79807 -0.76581 -0.76038 -0.74155 -0.73433 -0.70559 -0.69517 -0.68356 -0.68033 -0.67711 -0.66407 -0.63561 -0.63029 -0.62580 -0.62392 -0.61905 -0.58762 -0.57772 -0.57181 -0.55758 -0.42844 -0.41747 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18.1472 7.1388 5.7495 19.4659 20.2845 57.1075 1.2945 12.1146 16.8965 53.4115 6.6033 84.6130 5.6658 3.9183 7.9845 9.2915 0.2566 5.1057 0.9316 0.5514 18.9345 15.0410 1.2063 9.8441 14.5669 31.1109 139.4223 3.5661 4.4039 57.5176 36.1290 109.4885 6.5817 39.7993 2.8797 42.0710 2.7937 33.6696 30.7137 11.8146 5.2435 7.2443 15.8981 6.7610 22.1040 28.1005 171.9917 69.7111 114.0598 80.9517 2.3202 0.4370 1.3735 0.1189 0.2928 0.5112 0.3792 1.5182 0.1987 1.8958 1.2545 1.5556 1.1435 2.1115 1.0231 0.8828 0.9375 1.0905 0.3066 1.2100 0.6297 1.0003 5.5571 3.9813 0.3787 7.0231 5.8803 14.1864 15.7465 2.1621 3.6413 5.6131 4.1981 3.5477 3.6855 0.8496 3.0581 2.1908 0.6331 3.2107 0.7511 7.7783 0.1181 5.4455 3.7928 4.2055 1.7425 1.8955 3.2114 1.3253 4.0384 7.2323 3.1429 4.0161 7.1142 1.5696 7.2997 1.6290 0.2877 23.3105 10.4930 27.2439 7.8076 5.5933 9.9660 14.1474 8.0323 3.3177 2.6690 2.3787 11.0268 49.0624 11.8661 6.1529 167.4178 6.0002 285.0595 39.1281 69.2523 10.6263 147.1512 27.2974 85.0280 42.4910 50.6258 38.1027 57.3211 131.6184 85.5800 35.8559 45.9674 28.6310 46.5118 0.7497 0.7371 0.7494 0.7461 0.6444 0.7248 0.7498 0.7354 0.5059 0.3568 0.7498 0.1879 0.1014 0.4095 0.6165 0.3889 0.6849 0.7352 0.7500 0.3672 0.4968 0.7497 0.4116 0.4471 0.4755 0.1332 0.1069 0.1554 0.0944 0.7480 0.7109 0.7209 0.5321 0.5956 0.7109 0.7412 0.2420 0.4442 0.1706 0.6572 0.7202 0.5583 0.6340 0.2322 0.5323 0.6681 0.3316 0.6032 0.4523 0.1830 0.2152 0.2240 0.1155 0.6385 0.6152 0.1553 0.7294 0.7273 0.5201 0.4428 0.6915 0.7468 0.7032 0.6922 0.7491 0.7417 0.6963 0.6824 0.6679 0.7489 0.4990 0.5992 0.7219 0.7486 0.1697 0.5591 0.0212 0.0842 0.4702 0.7498 0.7498 0.7469 0.7454 0.5602 0.5495 0.7384 0.3579 0.1666 0.0353 0.5870 0.7429 0.1359 0.2278 0.8570 0.8486 0.8567 0.8546 0.7838 0.8404 0.8570 0.8475 0.6719 0.5260 0.8570 0.3164 0.1841 0.5811 0.7627 0.5600 0.8130 0.8474 0.8571 0.5372 0.6638 0.8570 0.5832 0.6180 0.6445 0.2351 0.1931 0.2690 0.1725 0.8558 0.8310 0.8378 0.6946 0.7466 0.8310 0.8514 0.3897 0.6152 0.2915 0.7932 0.8373 0.7165 0.7760 0.3768 0.6948 0.8011 0.4981 0.7525 0.6228 0.3094 0.3542 0.3660 0.2071 0.7794 0.7618 0.2689 0.8435 0.8421 0.6843 0.6138 0.8176 0.8551 0.8258 0.8181 0.8565 0.8517 0.8210 0.8112 0.8009 0.8564 0.6658 0.7494 0.8385 0.8562 0.2902 0.7172 0.0416 0.1554 0.6397 0.8570 0.8570 0.8551 0.8541 0.7181 0.7092 0.8495 0.5271 0.2856 0.0681 0.7398 0.8525 0.2392 0.3711 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 6 6 6 6 6 6 6 6 6 6 6 7 7 1 1 1 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 1.00783 1.00783 1.00783 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 1074.56430 5427.60734 6000.71654 0.99996 0.00546 -0.00733 -0.00542 0.99997 0.00532 0.00736 -0.00528 0.99996 1 0.08060 0.01596 0.01443 1.67951 0.33251 0.30075 51.50 79.18 125.97 184.26 195.33 203.61 265.18 281.89 304.11 357.92 391.63 452.84 472.23 490.15 519.82 558.23 609.74 654.39 689.61 697.17 737.00 778.81 819.21 952.14 963.25 1096.29 1157.47 1162.47 1242.56 1323.86 1339.67 1386.15 1466.71 1479.68 1531.04 1546.68 1570.09 1586.49 1600.94 1625.26 1668.11 1693.06 1703.17 1747.07 1787.75 1797.07 1846.62 1863.41 1896.67 1933.31 1941.60 1974.73 2067.64 2083.40 2145.51 2196.16 2248.10 2257.29 2262.72 2269.39 2335.49 2335.93 2350.31 2353.92 2357.12 2357.57 2376.01 2418.31 2439.30 2481.18 2547.69 2614.63 2632.66 2640.66 4580.48 4617.78 4622.27 4683.71 4696.16 4696.91 4700.41 4735.23 4741.90 4773.21 4783.60 4839.57 4843.00 4867.59 5199.80 5343.36 5367.55 5396.25 5868.54 0.316573 0.331091 0.332035 0.275225 -610.789904 -610.775385 -610.774441 -610.831251 1.905417D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1ccc(cc1C)[C@](C)(CN[NH3+])O C41206860 RHF 6-31G(d) (6D,10F) C1 195.149738 |X|Y|Z| 23.509570 54.474175 14.945083 26.749226 6 6 6 |36.858105| |12.613917|36.858105| |7.584709|13.758631|36.858105| |5.012255|7.865666|13.733498|36.858105| |4.407916|6.775223|7.932305|13.762506|36.858105| |5.014724|7.925272|6.955815|7.991784|13.662476|36.858105| |7.506991|13.581033|7.950644|6.836385|7.828182|13.753291|36.858105| |6.434980|7.512991|5.023038|4.433014|5.002007|7.595287|12.607621|36.858105| |3.257528|4.391650|4.981350|7.447555|12.474202|7.567801|4.996371|3.795582|36.858105| |2.927336|3.773899|4.142583|5.561981|7.598785|5.908971|4.267098|3.441138|12.425780|36.858105| |2.883677|3.704461|4.444269|6.523649|7.509125|5.026332|3.860302|3.040211|12.312354|7.425309|36.858105| |2.376212|2.912730|3.315057|4.343724|4.957225|3.857222|3.077797|2.571117|7.535385|5.988047|12.945418|53.358707| |2.143655|2.573262|2.905736|3.684997|4.079036|3.291789|2.697069|2.299312|5.825384|5.841163|7.842887|18.086989|53.358707| |2.180283|2.627523|2.934092|3.714440|4.220706|3.443473|2.790834|2.385500|6.159977|7.238299|7.027845|12.446046|25.606636|0.500000| |1.942075|2.290452|2.538260|3.113469|3.430631|2.886727|2.408284|2.099438|4.644739|4.665096|5.795868|12.974355|25.639917|0.321631|0.500000| |2.115421|2.517545|2.897328|3.652095|3.826988|3.063244|2.571852|2.183868|5.082224|5.092595|7.133910|12.985049|25.665528|0.322083|0.326462|0.500000| |2.936248|3.797083|3.983873|5.196030|7.829239|6.718693|4.547720|3.733703|13.456738|8.116178|8.061713|9.579956|7.164865|0.151062|0.126493|0.121406|73.516695| |17.551755|8.831698|5.891735|4.290255|3.945891|4.580500|6.667466|6.504191|3.010064|2.671192|2.690140|3.073728|2.751722|0.056722|0.051372|0.055118|4.997176|0.500000| |17.551701|8.832344|5.896771|4.290479|3.943012|4.579567|6.665673|6.506613|3.012699|2.815540|2.633874|3.003087|2.757461|0.057855|0.051194|0.055438|4.863050|0.302666|0.500000| |17.597720|8.859055|7.317680|4.775055|3.964129|4.183152|5.552239|4.726290|3.017095|2.725020|2.772880|3.117193|2.831117|0.058366|0.052364|0.057762|4.772954|0.302032|0.302035|0.500000| |7.059419|8.948441|17.717159|8.960602|5.657250|4.994897|5.649046|4.087326|4.069107|3.513683|3.891859|4.079638|3.642802|0.074352|0.065492|0.075621|5.919677|0.153083|0.153302|0.226588|0.500000| |4.115071|5.642983|8.995557|17.723624|8.846384|5.643477|4.934475|3.546481|6.795813|5.282889|7.293142|6.401254|5.482245|0.110198|0.092946|0.115298|8.373406|0.099880|0.099924|0.114570|0.219335|0.500000| |4.092339|5.649494|4.994464|5.670531|8.909557|17.710190|8.986250|7.118613|7.081226|5.941010|4.621175|5.160809|4.447696|0.096206|0.080903|0.082532|13.390108|0.107902|0.108004|0.096174|0.108227|0.123850|0.500000| |6.515607|6.680026|4.590278|3.964917|4.280177|5.898281|8.831666|17.554030|3.347998|3.179231|2.732544|3.176580|2.904491|0.061914|0.054256|0.056774|5.728607|0.173726|0.212202|0.133316|0.107873|0.090382|0.154250|0.500000| |6.503466|6.669963|4.583353|3.962402|4.282833|5.900554|8.830294|17.552099|3.344336|2.975872|2.795119|3.260412|2.897737|0.060533|0.054469|0.056426|5.952712|0.211656|0.173502|0.133122|0.107690|0.090302|0.154050|0.302790|0.500000| |4.725284|5.551439|4.187709|3.983552|4.770164|7.327611|8.847807|17.592401|3.855515|3.551145|3.022503|3.557216|3.187339|0.067956|0.059796|0.060944|7.098079|0.133105|0.133194|0.103900|0.096098|0.090559|0.229015|0.302078|0.302007|0.500000| |3.065837|3.947143|4.089253|5.132374|7.156574|6.564510|4.696551|3.874659|8.845934|17.627527|5.454497|6.237031|6.049237|0.147262|0.104902|0.110056|12.685471|0.077516|0.083645|0.077644|0.095100|0.127707|0.196081|0.100279|0.090208|0.113752|0.500000| |2.520114|3.128738|3.375167|4.311687|5.511439|4.628701|3.514281|2.977603|8.731801|17.494749|6.578445|8.711284|9.389624|0.268235|0.155384|0.154713|13.461190|0.065001|0.067689|0.065640|0.081926|0.117583|0.135697|0.076826|0.072972|0.086820|0.305593|0.500000| |2.919687|3.716128|4.244228|5.691636|6.702832|5.094079|3.965608|3.183017|8.744542|17.559360|6.813329|7.316118|7.658472|0.193060|0.123084|0.147726|10.248841|0.072749|0.078344|0.077020|0.102636|0.159588|0.133720|0.083756|0.077016|0.088658|0.302005|0.297207|0.500000| |3.008677|3.857440|4.681385|6.708823|7.137721|4.946038|3.931975|3.082169|8.823973|5.471072|17.625904|12.753152|7.951539|0.142596|0.132573|0.154368|12.491422|0.079101|0.074678|0.080814|0.114765|0.207902|0.123405|0.075908|0.080548|0.083998|0.123485|0.136110|0.141283|0.500000| |2.849894|3.608288|4.507083|6.605888|6.532213|4.444531|3.594409|2.834438|8.625566|6.801885|17.587174|12.419171|10.256654|0.191128|0.151798|0.223373|10.192910|0.072648|0.072636|0.077722|0.113681|0.235920|0.110921|0.072371|0.072366|0.076980|0.139937|0.164610|0.203922|0.303887|0.500000| 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