Version2.4 2021-04-30T16:58:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c2c(c1)OC[C@H]([C@H]2O)[NH+](C)CC(=O)[O-])C C62174210 RHF 6-31G(d) (6D,7F) Cc1cc(c2c(c1)OC[C@H]([C@H]2O)[NH+](C)CC(=O)[O-])C C01[X(C14H19N1O4)] 108 C1 323 Cc1cc(C)c2c(c1)OC[C@H]([C@H]2O)[NH+](CC(=O)[O-])C Cc1cc(C)c2c(c1)OC[C@H]([C@H]2O)[NH+](CC(=O)[O-])C C[NH+](CC([O-])=O)[C@@H]1COc2cc(C)cc(C)c2[C@@H]1O InChIKey=JFHFPNWJPHMQFJ-QMTHXVAHSA-N InChI=1S/C14H19NO4/c1-8-4-9(2)13-11(5-8)19-7-10(14(13)18)15(3)6-12(16)17/h4-5,10,14,18H,6-7H2,1-3H3,(H,16,17)/t10-,14-/m1/s1 InChI=1/C14H19NO4/c1-8-4-9(2)13-11(5-8)19-7-10(14(13)18)15(3)6-12(16)17/h4-5,10,14,18H,6-7H2,1-3H3,(H,16,17)/t10-,14-/m1/s1/f/h15H Cc1cc(c2c(c1)OC[C@H]([C@H]2O)[NH+](C)CC(=O)[O-])C C01[X(C14H19N1O4)] 108 C01 323 Cc1cc(C)c2c(c1)OC[C@H]([C@H]2O)[NH+](CC(=O)[O-])C O=[C]([O])C[NH]([C@@H]1CO[C]2[C]([C]([CH][C]([CH]2)C)C)[C@@H]1O)C C[C]1[CH][C](C)[C]2[C]([CH]1)OC[C@H]([C@H]2O)[NH](C)CC([O])=O InChIKey=SLVBAURZNUHRRS-QMTHXVAHSA-N InChI=1S/C14H19NO4/c1-8-4-9(2)13-11(5-8)19-7-10(14(13)18)15(3)6-12(16)17/h4-5,10,14-15,18H,6-7H2,1-3H3/t10-,14-/m1/s1 InChI=1/C14H19NO4/c1-8-4-9(2)13-11(5-8)19-7-10(14(13)18)15(3)6-12(16)17/h4-5,10,14-15,18H,6-7H2,1-3H3/t10-,14-/m1/s1 1528.5749601785 -895.0841405 1-A 5935.4566 71 252 323 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.61082 -20.60082 -20.47411 -20.46094 -15.69418 -11.32953 -11.31975 -11.31910 -11.31044 -11.30976 -11.30975 -11.27619 -11.26795 -11.26311 -11.25162 -11.23872 -11.23580 -11.23526 -11.23451 -1.44808 -1.41294 -1.37054 -1.33217 -1.25922 -1.18073 -1.11078 -1.07518 -1.05875 -1.02512 -0.97603 -0.96482 -0.94474 -0.92476 -0.88262 -0.82770 -0.80773 -0.76473 -0.74762 -0.72767 -0.71713 -0.70492 -0.68416 -0.67391 -0.66787 -0.65808 -0.63931 -0.62389 -0.61729 -0.61297 -0.59754 -0.59343 -0.59143 -0.58813 -0.58589 -0.56895 -0.56481 -0.55840 -0.55556 -0.54596 -0.53365 -0.52899 -0.51704 -0.51233 -0.48303 -0.47175 -0.46497 -0.38877 -0.36399 -0.36341 -0.34456 -0.32872 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11336 0.13859 0.18443 0.20729 0.22102 0.23064 0.23586 0.24435 0.25060 0.26295 0.26700 0.27330 0.27907 0.28618 0.29485 0.30256 0.31019 0.31388 0.32174 0.32748 0.33062 0.34059 0.35258 0.35918 0.36683 0.38026 0.39425 0.40295 0.41073 0.41797 0.42002 0.45244 0.46479 0.47141 0.48582 0.52185 0.54127 0.56292 0.58038 0.59446 0.62663 0.65145 0.67875 0.68813 0.71106 0.71390 0.72601 0.73906 0.74289 0.75087 0.75383 0.77046 0.78220 0.78620 0.79656 0.79967 0.80908 0.82584 0.84496 0.85678 0.86002 0.87013 0.88263 0.89859 0.90612 0.91246 0.91987 0.93773 0.94222 0.96378 0.97599 0.98142 0.99696 1.00127 1.01967 1.03249 1.03595 1.05039 1.05299 1.06677 1.07614 1.08775 1.09311 1.09954 1.11087 1.11349 1.11521 1.12841 1.14276 1.14505 1.15184 1.16269 1.16934 1.17825 1.18790 1.19542 1.20000 1.20511 1.21788 1.22173 1.22686 1.22936 1.24442 1.26503 1.28033 1.29151 1.30191 1.30584 1.32627 1.34945 1.35650 1.38457 1.39513 1.40997 1.42564 1.42922 1.44152 1.47241 1.47969 1.49502 1.49948 1.50395 1.54378 1.54693 1.55688 1.61057 1.61319 1.63202 1.63687 1.64953 1.65871 1.66741 1.69912 1.72665 1.74198 1.75695 1.78474 1.81391 1.83203 1.85148 1.87384 1.90261 1.93001 1.95030 1.96594 1.99283 2.00729 2.01888 2.05331 2.07364 2.08273 2.10228 2.10459 2.12472 2.13504 2.14637 2.15949 2.17071 2.17690 2.18631 2.19012 2.19638 2.20300 2.20680 2.21755 2.22395 2.25237 2.25513 2.26622 2.28471 2.29319 2.31794 2.33380 2.34698 2.35504 2.37131 2.38953 2.40975 2.42068 2.42793 2.44735 2.46377 2.47390 2.49022 2.50407 2.51890 2.53316 2.55908 2.56856 2.59387 2.60260 2.60802 2.61686 2.63825 2.64019 2.66797 2.67819 2.69020 2.70626 2.71567 2.72533 2.73794 2.75251 2.77192 2.79977 2.83715 2.86031 2.86892 2.90635 2.93249 2.96978 2.97795 3.00485 3.01961 3.05159 3.07101 3.11093 3.11785 3.13937 3.16054 3.19248 3.22749 3.24726 3.26863 3.30787 3.33295 3.36356 3.39277 3.42224 3.43085 3.61986 3.63022 3.84024 4.26909 4.40179 4.46333 4.51835 4.53070 4.54703 4.64168 4.65347 4.66531 4.71666 4.76211 4.77324 4.84768 4.86964 4.93148 4.97463 5.03318 5.08779 5.26140 12.02951 7.8115 6.5482 -4.8561 11.2907 |XX|YY|ZZ|XY|XZ|YZ| -138.6734 -114.9904 -115.6772 -26.8943 20.5238 -1.3232 |XX|YY|ZZ|XY|XZ|YZ| -15.5597 8.1232 7.4365 -26.8943 20.5238 -1.3232 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 215.4447 22.1220 -0.9293 27.4920 113.0570 -60.9296 -3.2436 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|X|Y|Z| 66.748551 33.931042 18.127893 34.498122 10 6 8 9 1 |36.858105| |12.619362|36.858105| |7.559644|13.607500|36.858105| |5.014189|7.851209|13.830770|36.858105| |4.415831|6.792429|7.920204|13.512593|36.858105| |5.024329|7.949735|6.939282|7.932407|13.765686|36.858105| |7.576848|13.851821|7.973694|6.831944|7.858912|13.678810|36.858105| |3.933174|5.295985|4.652800|5.208421|7.961736|14.104272|8.175819|73.516695| |3.138749|4.032320|3.857547|4.572070|6.876325|8.103695|5.319579|24.142873|36.858105| |2.922051|3.768677|3.889387|4.976653|7.589514|6.841747|4.574246|14.270329|12.442443|36.858105| |2.892911|3.680863|3.743330|4.631555|6.625140|6.326638|4.455593|13.211089|8.910660|17.574419|0.500000| |3.269146|4.412065|5.013437|7.487049|12.588025|7.572231|5.002202|11.787569|7.641963|12.386117|0.244837|36.858105| |3.044903|3.988814|4.696780|6.958126|8.970341|5.827489|4.278073|9.107964|5.582403|8.862227|0.221694|17.633019|0.500000| |2.916902|3.764503|4.317058|6.057231|7.795813|5.520174|4.086401|8.964756|6.135207|7.901756|0.159632|13.519733|0.266736|73.516695| |2.392817|2.938957|3.066413|3.792068|4.992177|4.506186|3.392185|9.133830|7.587005|12.742410|0.253110|7.644187|0.186659|12.504545|53.358707| |2.352636|2.874945|3.009146|3.704381|4.780393|4.304879|3.289155|8.563569|7.195651|9.331720|0.181226|7.064282|0.163948|14.139190|25.198157|0.500000| |2.195917|2.655464|2.858417|3.552541|4.323213|3.712814|2.929732|6.964170|4.952338|7.648229|0.193163|6.494901|0.194410|10.986013|17.521777|0.256137|36.858105| |2.151034|2.560309|2.580335|3.022931|3.819055|3.759128|2.981315|8.087205|6.483355|7.613753|0.191504|4.947540|0.124889|8.222750|17.272026|0.270346|7.664804|36.858105| |2.078363|2.439892|2.424499|2.778074|3.446421|3.493963|2.844714|7.566855|6.090288|5.730843|0.136001|4.200351|0.102271|7.584298|10.488126|0.237646|5.206878|12.162281|36.858105| |2.160407|2.557385|2.576632|2.989861|3.704398|3.653972|2.952146|7.614569|6.195729|5.769899|0.127704|4.582974|0.108243|9.043352|10.321006|0.296465|5.169843|8.145471|15.344395|73.516695| |1.925618|2.213504|2.165817|2.418008|2.926162|3.047304|2.573002|6.611028|4.879122|4.423110|0.112281|3.385900|0.084378|6.001701|7.275131|0.154259|4.059687|8.127225|15.765535|15.072492|73.516695| |3.797963|5.007374|7.619117|12.592516|7.488494|5.014240|4.429550|6.862074|3.693300|4.266256|0.110694|6.419936|0.194014|10.575551|4.841759|0.097384|3.584295|2.807573|2.562832|4.934912|3.960877|36.858105| |17.548477|8.862408|6.718019|4.600752|3.968073|4.321263|5.920005|6.162561|2.877890|2.680631|0.072448|3.027709|0.078279|4.985963|3.054609|0.062193|2.069110|2.017352|1.976581|3.694562|3.257371|3.654623|0.500000| |17.591466|8.838081|5.565763|4.159524|3.946937|4.747595|7.261826|7.021555|3.105356|2.809512|0.077795|3.017990|0.077472|4.789824|3.147319|0.063062|2.098214|2.122247|2.067810|3.784352|3.446773|3.222279|0.301524|0.500000| |17.549899|8.860107|6.762656|4.615636|3.964885|4.302957|5.882751|6.140261|2.819239|2.708335|0.075874|3.028557|0.080730|4.776428|3.054040|0.060710|2.100114|2.021783|1.929126|3.535831|3.188308|3.679130|0.302270|0.301455|0.500000| |7.052517|8.902023|17.704084|8.978810|5.636332|4.985269|5.670296|6.550475|3.179434|3.244025|0.087438|4.084883|0.110704|6.569909|3.635923|0.073206|2.553506|2.277874|2.151252|4.060434|3.447513|7.111418|0.191133|0.141018|0.193797|0.500000| |6.927925|8.880038|5.636794|4.933018|5.639038|8.971434|17.737695|13.476323|4.931598|4.042399|0.111222|4.106480|0.099108|6.163727|4.224258|0.083684|2.662718|2.843805|2.761464|5.011064|4.544357|3.544717|0.151808|0.219590|0.150380|0.123950|0.500000| |2.796939|3.429077|3.223940|3.662496|5.012478|5.921267|4.427281|17.044261|17.702246|8.693082|0.209745|5.505917|0.123554|8.381102|9.331946|0.177338|4.547557|7.290143|7.165331|11.395424|10.724876|3.069599|0.071421|0.078530|0.070533|0.075858|0.121386|0.500000| |3.071398|3.902579|3.784330|4.467364|6.381466|7.051948|4.961175|16.500275|17.602653|8.777140|0.173740|7.021012|0.140987|11.971932|9.197339|0.208589|4.564566|5.710729|6.165487|12.812171|8.609910|3.672957|0.080330|0.083914|0.075647|0.087551|0.127350|0.303185|0.500000| |3.060265|3.956564|4.429275|5.937968|7.586666|5.798422|4.341901|9.381040|6.356649|6.828508|0.139981|9.736853|0.190937|35.689743|8.102613|0.196079|4.937854|4.283517|4.238201|9.323737|6.024602|5.442633|0.082807|0.078793|0.076681|0.104489|0.102565|0.134028|0.217449|0.500000| |2.184560|2.626592|2.809345|3.440980|4.133312|3.616872|2.893627|6.784781|4.573072|6.967620|0.208499|5.811539|0.185221|8.909973|12.325853|0.179108|17.615598|6.772624|4.489873|7.527424|6.586692|3.448346|0.056581|0.058136|0.058706|0.069918|0.073430|0.119433|0.112059|0.114800|0.500000| |1.964567|2.325448|2.480832|2.994632|3.521478|3.120428|2.543331|5.899071|4.146451|5.600098|0.143307|4.865741|0.141210|8.883523|12.436784|0.221417|17.653265|7.280461|5.260664|9.184330|7.409993|3.054248|0.051889|0.052463|0.052275|0.062526|0.065267|0.110447|0.110020|0.117065|0.299675|0.500000| |2.279220|2.778899|3.090421|3.963534|4.679520|3.780692|2.991497|6.712437|4.593040|6.915007|0.168229|7.361493|0.240689|13.524003|12.308592|0.221554|17.697291|5.597231|4.347766|8.198745|6.152029|4.214363|0.060071|0.059619|0.060643|0.077112|0.074075|0.112203|0.122146|0.156090|0.298057|0.301734|0.500000| |1.940666|2.273431|2.314651|2.690472|3.265781|3.155340|2.582112|6.491311|4.769551|5.689436|0.151943|4.169220|0.111134|7.121498|12.291843|0.207113|7.724461|17.642906|8.752829|11.425960|12.393875|2.574025|0.050819|0.053062|0.051205|0.057687|0.068529|0.143895|0.121159|0.101830|0.195573|0.240104|0.151632|0.500000| |2.222195|2.638407|2.606144|3.002737|3.817241|3.923024|3.127628|8.809549|6.733131|7.442271|0.215661|4.683408|0.119117|7.287302|12.151618|0.188928|6.166313|17.659464|8.593434|10.787893|12.883144|2.726323|0.057184|0.061508|0.058171|0.063583|0.084173|0.231607|0.150776|0.106713|0.171943|0.155271|0.131617|0.302160|0.500000| |3.388808|4.331154|6.006631|8.833924|6.560087|4.558098|3.975070|6.512162|3.549787|4.313105|0.116557|6.294713|0.219366|9.716046|4.961370|0.096690|3.852452|2.866079|2.539778|4.796430|3.931956|17.522509|0.088744|0.081616|0.093725|0.157476|0.090572|0.083304|0.095040|0.131645|0.106142|0.089989|0.127273|0.073977|0.077735|0.500000| |3.314692|4.246119|5.832968|8.809472|6.741198|4.596717|3.946396|6.589149|3.736201|4.345113|0.107960|6.683109|0.195341|13.031486|5.149285|0.107059|3.836483|2.926398|2.708288|5.345954|4.132065|17.598058|0.090597|0.080121|0.087569|0.151185|0.090006|0.086024|0.106871|0.183246|0.098588|0.091572|0.129815|0.074718|0.076990|0.302510|0.500000| |3.855448|4.781118|7.368393|8.873055|5.550208|4.188974|3.988263|5.856875|3.109354|3.449011|0.091026|4.723518|0.139398|8.088121|4.030199|0.081664|2.990761|2.422766|2.247773|4.307921|3.531800|17.598899|0.106038|0.089088|0.106208|0.229256|0.090675|0.073673|0.086595|0.120786|0.080631|0.072769|0.095558|0.062387|0.065706|0.302552|0.301308|0.500000| 893.980880 -5152.830694 1954.526390 -119.335797 -2423.659221 1528.575070 -895.084151 2.001234 BC19D35017FFFFFD 42B2EBEEAB025000 42410E5C8BB9F8CA 40D37A4000000000 C000000000000000 418C4A5238000000