Version2.4 2021-04-30T14:28:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1CC[C@@H]2[C@@H](C1)N(CCO2)C[C@@]3(CCOC3)C(=O)[O-] C51290713 RHF 6-31G(d) (6D,7F) C1CC[C@@H]2[C@@H](C1)N(CCO2)C[C@@]3(CCOC3)C(=O)[O-] C01[X(C14H22N1O4)] 117 C1 329 [O-]C(=O)[C@@]1(COCC1)CN1CCO[C@H]2[C@H]1CCCC2 [O-]C(=O)[C@@]1(COCC1)CN1CCO[C@H]2[C@H]1CCCC2 [O-]C(=O)[C@]1(CCOC1)CN2CCO[C@@H]3CCCC[C@@H]23 InChIKey=NYECMAVUDLAXPF-YRGRVCCFSA-M InChI=1S/C14H23NO4/c16-13(17)14(5-7-18-10-14)9-15-6-8-19-12-4-2-1-3-11(12)15/h11-12H,1-10H2,(H,16,17)/p-1/t11-,12-,14-/m1/s1 InChI=1/C14H23NO4/c16-13(17)14(5-7-18-10-14)9-15-6-8-19-12-4-2-1-3-11(12)15/h11-12H,1-10H2,(H,16,17)/p-1/t11-,12-,14-/m1/s1/fC14H22NO4/q-1 C1CC[C@@H]2[C@@H](C1)N(CCO2)C[C@@]3(CCOC3)C(=O)[O-] C01[X(C14H22N1O4)] 117 C01 329 [O-]C(=O)[C@@]1(COCC1)CN1CCO[C@H]2[C@H]1CCCC2 [O][C]([O])[C@@]1(COCC1)CN1CCO[C@H]2[C@H]1CCCC2 [O][C]([O])[C@]1(CCOC1)CN2CCO[C@@H]3CCCC[C@@H]23 InChIKey=KZANIJWEKJNXNM-YRGRVCCFSA-N InChI=1S/C14H22NO4/c16-13(17)14(5-7-18-10-14)9-15-6-8-19-12-4-2-1-3-11(12)15/h11-12H,1-10H2/t11-,12-,14-/m1/s1 InChI=1/C14H22NO4/c16-13(17)14(5-7-18-10-14)9-15-6-8-19-12-4-2-1-3-11(12)15/h11-12H,1-10H2/t11-,12-,14-/m1/s1 1600.1470392551 -896.870772 1-A 5842.7148 73 256 329 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.46220 -20.42212 -20.30219 -20.29630 -15.43439 -11.17735 -11.17028 -11.14863 -11.14075 -11.13979 -11.13468 -11.13375 -11.13246 -11.13068 -11.12192 -11.12027 -11.10137 -11.07998 -11.07759 -1.29313 -1.24831 -1.18900 -1.11639 -1.08422 -1.02510 -0.92935 -0.92789 -0.91323 -0.87208 -0.84386 -0.78047 -0.76575 -0.72892 -0.69284 -0.68435 -0.67627 -0.64392 -0.57912 -0.56578 -0.55936 -0.54616 -0.54321 -0.53766 -0.52716 -0.49615 -0.49221 -0.49036 -0.48132 -0.46947 -0.45905 -0.45541 -0.43012 -0.42350 -0.42303 -0.41559 -0.40608 -0.39880 -0.39749 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2.42831 2.43154 2.43354 2.44640 2.46250 2.48197 2.49950 2.50733 2.52260 2.52946 2.53107 2.54193 2.54841 2.56491 2.57945 2.58273 2.61448 2.62016 2.62916 2.64369 2.66116 2.67153 2.68413 2.69357 2.71631 2.74270 2.75491 2.76830 2.78078 2.80456 2.82283 2.83139 2.85100 2.85454 2.86216 2.90924 2.91633 2.93156 2.95358 2.96435 2.98349 3.00219 3.01268 3.04249 3.06035 3.07751 3.08770 3.09988 3.13693 3.14886 3.18464 3.19860 3.20445 3.22430 3.26018 3.27858 3.31170 3.32772 3.37420 3.41737 3.43076 3.44595 3.50162 3.51501 3.53155 3.54087 3.60212 3.78430 4.54050 4.59518 4.62980 4.68241 4.75107 4.77256 4.79669 4.80794 4.84850 4.90705 4.99031 5.01102 5.07243 5.08301 5.11534 5.13316 5.19401 5.23566 5.42975 13.75851 12.0854 5.8704 -0.8861 13.4649 |XX|YY|ZZ|XY|XZ|YZ| -177.3603 -147.9087 -118.3129 -29.6096 6.4062 -2.9905 |XX|YY|ZZ|XY|XZ|YZ| -29.4996 -0.0481 29.5477 -29.6096 6.4062 -2.9905 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 156.6674 62.3861 4.9425 58.8060 72.0905 -13.5970 -2.8818 -4.6741 -1.4361 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12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 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 2579.76126 7721.83244 9631.52716 0.99961 -0.02763 0.00489 0.02766 0.99959 -0.00743 -0.00469 0.00756 0.99996 1 0.03357 0.01122 0.00899 0.69958 0.23372 0.18738 49.39 58.73 73.76 106.35 153.46 177.82 233.15 292.89 313.32 327.02 352.39 425.11 475.44 494.51 529.70 540.21 567.22 585.79 640.43 669.11 674.75 696.47 738.98 832.23 855.29 950.92 980.02 1022.61 1152.81 1225.53 1243.00 1267.19 1306.44 1322.34 1348.46 1353.37 1402.20 1412.24 1452.06 1455.14 1469.61 1505.08 1511.78 1548.46 1591.59 1631.44 1641.43 1666.25 1676.51 1709.84 1728.38 1744.72 1772.48 1788.27 1788.86 1834.44 1857.12 1864.99 1885.81 1910.30 1944.27 1967.90 1982.34 1986.27 1991.41 2023.95 2041.90 2073.07 2077.32 2097.19 2103.88 2121.88 2143.44 2163.65 2174.83 2189.02 2192.84 2207.09 2223.39 2229.16 2231.85 2262.15 2265.91 2284.97 2353.51 2355.43 2362.04 2365.58 2378.27 2382.43 2385.53 2389.51 2397.17 2419.31 2723.70 4413.50 4445.49 4463.34 4527.73 4574.70 4576.05 4583.90 4600.51 4608.08 4614.82 4632.10 4637.36 4642.18 4665.01 4680.91 4689.22 4690.04 4744.43 4745.08 4762.99 4807.72 4902.59 0.385377 0.401219 0.402163 0.340903 -896.485395 -896.469553 -896.468609 -896.529869 2.054670D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C1CC[C@@H]2[C@@H](C1)N(CCO2)C[C@@]3(CCOC3)C(=O)[O-] C51290713 RHF 6-31G(d) (6D,10F) C1 268.154883 |X|Y|Z| 36.767303 64.661028 17.596544 34.714473 16 6 7 8 13 1 2 |36.858105| |12.460358|36.858105| |7.582838|12.465974|36.858105| |6.527822|7.578615|12.521253|36.858105| |5.841072|6.929651|8.888599|17.448243|0.500000| |7.490532|6.363651|7.493157|12.407437|0.248418|36.858105| |6.888202|5.734846|6.939234|8.918444|0.175022|17.342310|0.500000| |12.424008|7.486617|6.468815|7.642497|0.195725|12.398078|0.246411|36.858105| |4.935573|4.389976|5.003720|7.809433|0.198997|13.030029|0.250866|7.580091|53.358707| |3.869445|3.712846|4.544917|6.832241|0.168015|7.992405|0.199944|5.036687|17.861296|36.858105| |3.746134|3.944417|5.237980|8.214407|0.206208|6.763849|0.165675|4.504177|10.610594|12.575270|36.858105| |4.521448|5.120740|8.077174|13.595986|0.260142|7.834154|0.197611|5.079330|9.140170|7.907156|13.599187|73.516695| |4.335130|3.618346|3.821279|5.040192|0.132019|7.786847|0.191565|6.459218|17.656814|7.806051|5.045639|7.994253|36.858105| |3.256522|2.854605|2.995802|3.795299|0.104568|4.919865|0.124558|4.380544|10.015291|6.124604|4.257420|6.402792|12.325732|36.858105| |2.734747|2.468674|2.659437|3.283755|0.088318|4.008504|0.108366|3.439396|7.526960|5.728316|4.024810|5.917699|7.305653|12.246525|36.858105| |2.396781|2.234778|2.413645|2.965842|0.082405|3.380707|0.089029|2.941557|6.175908|4.930841|3.817750|5.458397|5.150026|7.863216|12.487521|36.858105| |2.596857|2.456970|2.665234|3.380459|0.097256|3.768052|0.094640|3.249464|7.199809|5.659511|4.491115|6.175730|5.487904|7.962581|8.196054|13.562125|73.516695| |2.992441|2.745842|2.894125|3.713710|0.108599|4.380020|0.105846|3.930493|8.760008|5.727455|4.399485|6.349249|7.330265|12.276727|7.884158|8.421302|23.912657|36.858105| |2.968208|2.550620|2.566397|3.067011|0.085193|3.874843|0.100688|3.836355|6.703624|4.115177|3.180153|5.066533|7.456816|12.042218|7.525093|5.698172|9.556490|7.483507|36.858105| |2.494925|2.202814|2.227005|2.618290|0.073306|3.147750|0.082703|3.089176|5.305074|3.492030|2.802022|4.431877|5.205621|8.062912|6.849881|5.998825|9.384556|6.557277|15.435409|73.516695| |3.271888|2.708309|2.643205|3.083453|0.085067|3.987342|0.104368|4.241919|6.399837|3.753019|2.975717|4.935828|7.070357|7.902542|5.411417|4.221918|7.348293|5.522766|15.479612|15.218386|73.516695| |17.490874|8.873201|6.807219|5.695573|0.133655|6.755342|0.203705|8.852813|6.194337|3.727655|3.545840|7.628762|4.148499|3.114919|2.692070|2.324486|4.373901|2.784021|2.855601|4.285158|5.606883|0.500000| |17.523368|8.813709|5.508120|4.886855|0.130495|5.477831|0.140819|8.842705|5.568950|3.259104|3.143252|6.461465|3.806809|2.987539|2.503009|2.215982|4.249082|2.770374|2.834446|4.272865|5.665326|0.303608|0.500000| |8.854994|17.492783|8.855685|6.811627|0.204535|5.574505|0.131757|6.717703|5.689926|3.517946|3.798436|8.371131|3.446889|2.799808|2.394169|2.210083|4.393414|2.781265|2.516580|3.891741|4.724172|0.173970|0.215140|0.500000| |8.799516|17.515332|8.813912|5.508489|0.141003|4.796556|0.128614|5.464996|4.830340|3.124620|3.321871|7.504470|3.048294|2.475505|2.187324|1.991738|3.838208|2.376889|2.255404|3.511928|4.264876|0.215558|0.210524|0.303223|0.500000| |5.498332|8.772770|17.539016|8.925795|0.214653|5.492057|0.142082|4.849299|5.673233|4.004552|4.915796|13.221566|3.248017|2.664315|2.410047|2.242619|4.421947|2.644246|2.296888|3.609180|4.154260|0.139309|0.123069|0.214200|0.209630|0.500000| |6.797526|8.820763|17.514540|8.921885|0.174357|6.815277|0.207562|5.689185|6.312671|4.391500|4.866200|13.059367|3.689697|2.885418|2.627324|2.349572|4.500144|2.710629|2.484725|3.842581|4.559055|0.199650|0.139203|0.173412|0.213651|0.303016|0.500000| |8.915332|5.503214|4.859072|5.529177|0.142794|8.778580|0.212797|17.633029|9.250993|4.597834|3.888501|7.398404|7.146638|4.732963|3.633852|3.009824|5.742835|3.981143|4.374008|6.066183|9.166806|0.217268|0.215487|0.139146|0.123617|0.106958|0.127545|0.500000| |8.802026|6.709512|5.669749|6.901355|0.210114|8.864036|0.173918|17.509737|9.531226|4.701491|4.347519|8.348768|5.933419|4.366913|3.339071|2.956351|5.993277|4.191036|3.868092|5.591423|7.512141|0.173354|0.214146|0.196082|0.137976|0.126912|0.131502|0.304240|0.500000| |3.714155|3.513660|4.321534|5.892140|0.136703|7.075763|0.212958|4.603690|12.260149|17.370463|8.912626|12.481381|6.941441|5.420013|5.573952|4.535172|8.375614|4.663389|3.850201|5.857757|6.346920|0.104133|0.086737|0.089729|0.084149|0.105154|0.123687|0.120942|0.113853|0.500000| |3.259565|3.125888|3.661810|5.088928|0.135580|5.738961|0.145092|4.162598|12.503013|17.671979|9.002816|10.212929|7.173260|6.963092|7.091085|6.557696|14.096042|7.057360|4.412130|6.856629|6.763958|0.086967|0.078968|0.084291|0.074596|0.092663|0.097906|0.109551|0.112685|0.300442|0.500000| |3.161639|3.346261|4.366474|5.890903|0.149124|5.042227|0.133805|3.630809|7.665673|8.855044|17.577022|16.896118|4.157860|3.710340|3.742274|3.649956|7.356388|3.823804|2.844077|4.570044|4.697224|0.085187|0.075196|0.089214|0.081208|0.118757|0.117943|0.089959|0.096979|0.218224|0.212582|0.500000| |3.552327|3.798164|4.786226|7.276259|0.221801|5.857323|0.135581|4.291366|9.474077|8.891958|17.494172|16.559645|4.674881|4.159411|3.809002|3.803159|8.457783|4.674988|3.145427|4.983791|5.195879|0.090573|0.084803|0.106626|0.088637|0.129330|0.117472|0.102372|0.122493|0.174185|0.219822|0.300296|0.500000| |4.163067|3.438837|3.668134|4.591072|0.114481|6.969013|0.203896|5.723215|12.267962|6.976759|4.600619|7.554991|17.383468|8.826771|7.093328|4.705434|8.178464|5.466125|6.441900|8.420685|11.349779|0.117322|0.101085|0.088328|0.082313|0.086307|0.102936|0.182524|0.136487|0.205246|0.173379|0.110047|0.113157|0.500000| |4.816202|3.799418|3.768977|4.743051|0.127891|7.283544|0.173981|7.612967|12.533144|5.698268|4.222633|7.094583|17.777563|9.103922|5.562557|4.256150|8.122310|6.300535|7.678558|9.161443|15.606552|0.124678|0.121241|0.101602|0.088584|0.088332|0.099619|0.268553|0.198767|0.143167|0.145769|0.097609|0.112591|0.304883|0.500000| |2.833589|2.580956|2.857765|3.557274|0.092765|4.340088|0.121714|3.525413|8.102856|6.942348|4.592096|6.644296|7.199707|8.664048|17.549706|8.826979|12.054569|6.210245|5.619503|8.876267|8.082596|0.078660|0.070717|0.068472|0.063526|0.071689|0.079740|0.101642|0.092466|0.206056|0.237302|0.120872|0.114594|0.215000|0.145550|0.500000| |2.524110|2.258050|2.392597|2.854788|0.076460|3.465058|0.096047|3.095312|6.027181|4.449839|3.322943|5.094847|5.905119|8.673439|17.623923|8.774174|10.458042|5.867202|7.586789|13.414812|9.836931|0.069919|0.065102|0.060612|0.056330|0.060366|0.066360|0.092946|0.082867|0.125692|0.141983|0.087222|0.087350|0.172566|0.136312|0.301748|0.500000| |2.219408|2.104599|2.305928|2.801962|0.077152|3.096196|0.083029|2.657763|5.452858|4.652975|3.757092|5.326724|4.281790|5.663823|8.643579|17.544589|16.744771|5.969259|4.354684|8.085697|6.135993|0.060292|0.056810|0.057586|0.052544|0.060218|0.062899|0.074554|0.073527|0.122924|0.171881|0.104372|0.102682|0.113311|0.099178|0.220132|0.191957|0.500000| |2.200851|2.044247|2.165660|2.598616|0.072846|2.944832|0.077695|2.664734|5.149090|3.907434|3.168067|4.696650|4.379438|6.612203|8.836936|17.567563|16.511955|7.162287|5.770362|12.365916|7.475785|0.059249|0.057427|0.056499|0.051035|0.056140|0.058505|0.076668|0.075105|0.101260|0.134153|0.084250|0.088830|0.112137|0.106616|0.175268|0.223112|0.298987|0.500000| |2.723313|2.494824|2.563584|3.164876|0.093447|3.656129|0.089668|3.479824|6.645240|4.330372|3.553840|5.348885|5.651729|8.757393|6.248456|7.014265|16.577001|17.600332|7.679700|13.477129|9.961257|0.070275|0.071774|0.070945|0.060757|0.065670|0.066712|0.099544|0.104830|0.102789|0.140243|0.087827|0.105610|0.124438|0.149536|0.135662|0.145430|0.142480|0.197562|0.500000| |3.326727|3.102749|3.282695|4.372328|0.133997|5.029382|0.114849|4.474880|10.308697|6.301349|5.085248|7.275105|7.211221|8.617288|5.866227|6.028407|16.730616|17.638115|5.821806|8.835474|8.652626|0.083745|0.084733|0.088870|0.073225|0.083278|0.083113|0.120161|0.138570|0.133333|0.202724|0.116977|0.159213|0.144262|0.178620|0.144631|0.127122|0.134234|0.143870|0.299331|0.500000| 895.986972 -5322.385552 2050.144101 -120.763456 -2497.017935 1600.147154 -896.870781 2.000986 4061800000000007 42A31ECEDFA9DFFD 4230E0EF1DB780DF 41A138BA1A000002 C026000000000001 428A3ED13908F7FB