Version2.4 2021-05-21T19:49:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C(N2[C@@H]([C@](C2=O)(NC(=O)[C@@H](c3ccc(cc3)O)C(=O)[O-])OC)OC1)C(=O)[O-] C03874311 RHF 6-31G(d) (6D,7F) CC1=C(N2[C@@H]([C@](C2=O)(NC(=O)[C@@H](c3ccc(cc3)O)C(=O)[O-])OC)OC1)C(=O)[O-] C01[X(C18H16N2O9)] 129 C1 467 CO[C@]1(NC(=O)[C@@H](c2ccc(cc2)O)C(=O)[O-])C(=O)N2[C@@H]1OCC(=C2C(=O)[O-])C CO[C@]1(NC(=O)[C@@H](c2ccc(cc2)O)C(=O)[O-])C(=O)N2[C@@H]1OCC(=C2C(=O)[O-])C CO[C@@]1(NC(=O)[C@H](C([O-])=O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C([O-])=O)C InChIKey=GYYVEEGHXUADBF-HWOJHCLVSA-L InChI=1S/C18H18N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)(H,23,24)(H,25,26)/p-2/t11-,17-,18-/m1/s1 InChI=1/C18H18N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)(H,23,24)(H,25,26)/p-2/t11-,17-,18-/m1/s1/fC18H16N2O9/h19H/q-2 CC1=C(N2[C@@H]([C@](C2=O)(NC(=O)[C@@H](c3ccc(cc3)O)C(=O)[O-])OC)OC1)C(=O)[O-] C01[X(C18H16N2O9)] 129 C01 467 CO[C@]1(NC(=O)[C@@H](c2ccc(cc2)O)C(=O)[O-])C(=O)N2[C@@H]1OCC(=C2C(=O)[O-])C CO[C@]1(NC(=O)[C@@H]([C]2[CH][CH][C]([CH][CH]2)O)[C]([O])[O])C(=O)N2[C@@H]1OCC(=C2[C]([O])=O)C CO[C@@]1(NC(=O)[C@H]([C]([O])[O])[C]2[CH][CH][C](O)[CH][CH]2)[C@H]3OCC(=C(N3C1=O)C([O])=O)C InChIKey=QUGMFZRZFWVYEQ-HWOJHCLVSA-N InChI=1S/C18H16N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)/t11-,17-,18-/m1/s1 InChI=1/C18H16N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)/t11-,17-,18-/m1/s1/f/h19H 2849.9767523842 -1473.5887067 1-A 13163.5146 106 361 467 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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 5848.7412 19405.4003 22364.0241 0.99990 -0.01392 -0.00278 0.01394 0.99989 0.00587 0.00270 -0.00591 0.99998 1 0.01481 0.00446 0.00387 0.30857 0.09300 0.08070 21.15 34.03 51.37 54.93 80.84 91.36 97.91 115.11 129.28 144.40 162.01 185.57 192.32 215.98 227.56 242.58 274.47 281.99 310.62 322.28 369.79 406.64 426.85 439.07 460.14 477.91 500.51 518.41 553.60 570.18 580.41 589.82 649.80 661.14 666.47 699.42 781.43 809.30 836.76 862.12 929.03 966.58 1005.07 1071.62 1098.06 1112.82 1132.29 1170.08 1195.84 1211.06 1251.24 1256.16 1289.76 1291.74 1308.81 1314.26 1334.20 1345.38 1434.27 1459.41 1460.09 1546.40 1553.08 1567.21 1602.94 1604.15 1609.11 1631.78 1677.09 1698.26 1713.16 1731.25 1739.68 1780.62 1815.95 1854.94 1867.71 1881.30 1887.70 1931.05 1939.50 1951.58 1959.81 1973.94 1983.85 1990.30 2022.11 2040.44 2070.55 2126.98 2153.38 2164.65 2183.16 2205.31 2237.89 2269.43 2295.00 2296.11 2344.67 2353.77 2371.18 2379.40 2388.23 2402.45 2436.02 2498.42 2581.16 2619.25 2689.03 2713.10 2773.68 2784.93 2910.95 4480.19 4512.17 4555.56 4634.50 4637.38 4695.78 4698.01 4730.06 4769.27 4786.13 4835.04 4836.97 4895.16 4896.82 5255.74 5927.10 0.358931 0.384287 0.385231 0.300408 -1473.229776 -1473.204420 -1473.203476 -1473.288299 2.844977D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CC1=C(N2[C@@H]([C@](C2=O)(NC(=O)[C@@H](c3ccc(cc3)O)C(=O)[O-])OC)OC1)C(=O)[O-] C03874311 RHF 6-31G(d) (6D,10F) C1 404.085580 |X|Y|Z| 98.746870 49.708956 30.684885 53.206026 17 6 7 8 14 2 1 |36.858105| |12.648416|36.858105| |7.568879|14.298733|36.858105| |5.080268|8.247650|13.519135|53.358707| |4.515403|6.956744|7.645558|18.014442|36.858105| |4.216743|6.029891|6.337118|12.304688|17.587467|0.500000| |3.447528|4.737746|5.532973|12.437519|12.275725|0.237487|36.858105| |3.795491|5.292906|7.361315|19.072442|9.138484|0.189340|12.228196|36.858105| |3.314153|4.282666|5.815791|10.995889|5.819690|0.134343|7.536398|16.021221|73.516695| |2.816641|3.619197|4.081632|7.935402|7.349529|0.192293|13.365027|7.350068|10.325859|53.358707| |2.644016|3.308119|3.756928|6.948902|5.919229|0.178341|7.728367|6.024285|9.093651|19.247241|36.858105| |2.862496|3.594899|4.193637|7.707985|6.095790|0.197870|6.720045|6.230426|9.341638|11.552211|15.781213|73.516695| |2.185970|2.619766|2.888182|4.937912|4.072431|0.121182|5.006813|4.165815|6.838023|10.634708|12.473668|14.188829|36.858105| |2.122695|2.507143|2.737055|4.547652|3.714477|0.114910|4.211774|3.663609|6.020231|7.975710|9.129388|13.627736|17.606359|0.500000| |1.998344|2.356595|2.640715|4.411705|3.396036|0.096714|4.234135|3.863811|6.852950|7.962043|7.583851|10.632875|12.413249|0.249147|36.858105| |1.744818|2.011651|2.212735|3.564877|2.736619|0.078063|3.262830|3.017226|5.406132|5.709960|4.993799|7.580049|7.539630|0.188867|13.636379|36.858105| |1.611716|1.834538|2.022829|3.193567|2.386601|0.067079|2.812790|2.704181|4.998689|4.641222|3.858159|6.159617|4.992243|0.129109|7.846293|13.789265|36.858105| |1.657333|1.887576|2.112952|3.328851|2.415993|0.066801|2.874953|2.877026|5.520143|4.590953|3.730210|6.102520|4.390994|0.111398|6.791685|7.959787|13.744499|36.858105| |1.866689|2.159532|2.471368|3.978287|2.827379|0.077205|3.467102|3.576110|7.087057|5.530519|4.499763|7.375742|4.946023|0.120487|7.870383|6.923283|7.972245|13.814215|36.858105| |2.082198|2.465164|2.842419|4.772372|3.468605|0.095515|4.435325|4.407058|8.394287|7.677432|6.695718|10.297846|7.394404|0.164898|13.732864|8.008278|6.892581|7.932683|13.701348|36.858105| |1.512845|1.697842|1.888397|2.907476|2.088808|0.057491|2.430501|2.470637|4.779818|3.736604|2.955760|4.954252|3.339078|0.086969|4.565762|5.248731|8.058891|13.926372|7.923339|5.194839|73.516695| |2.014388|2.381945|2.540400|4.231578|3.610424|0.105328|4.371865|3.475816|5.682803|8.767956|7.185953|9.141216|12.120055|0.246098|7.513156|6.375050|4.430502|3.755988|3.947484|5.148744|5.305017|36.858105| |2.071622|2.467837|2.613422|4.386206|3.818094|0.106796|4.841028|3.649754|5.915375|9.664228|6.416474|8.160993|7.920448|0.164257|5.959992|5.051788|3.861487|3.442445|3.687129|4.682570|4.980165|15.379256|73.516695| |1.825403|2.114269|2.227020|3.595217|3.013947|0.089141|3.447354|2.871776|4.760687|6.274004|5.230891|7.470225|8.085270|0.217264|6.025446|6.073857|4.297115|3.486426|3.473186|4.238907|5.045234|15.511299|15.228911|73.516695| |3.229836|4.268005|4.664903|8.786693|7.917350|0.161448|13.739402|7.865704|10.790629|11.348534|5.317474|8.130402|4.072062|0.095671|3.611141|2.925071|2.581220|2.641008|3.107830|3.767115|4.052331|3.916357|8.252670|5.590870|73.516695| |2.710845|3.386563|3.758504|6.573107|5.151704|0.116612|8.015088|6.317866|10.476014|9.166026|4.670362|7.033782|3.891092|0.089875|3.720086|3.055074|2.759949|2.880571|3.414619|4.021253|4.435937|3.802677|8.170488|5.445450|24.084003|36.858105| |5.033437|7.716536|6.714009|11.074225|13.788922|0.259713|7.619498|6.088382|7.953202|7.201819|4.304892|7.604399|3.290941|0.084451|2.804352|2.349705|2.080450|2.095613|2.393815|2.832407|3.281682|3.112224|5.998779|4.743250|12.768976|4.723290|73.516695| |7.540848|12.553773|7.644600|9.517246|8.276160|0.198316|5.159855|4.898767|6.842507|5.368172|3.484451|6.469510|2.763767|0.073066|2.410488|2.060711|1.852513|1.874025|2.121026|2.451165|2.977020|2.591624|4.855820|4.071522|8.573029|3.610074|24.114194|36.858105| |6.129583|7.393753|12.236355|10.141782|4.896828|0.122797|4.172130|5.767598|9.692983|4.557991|3.221199|6.479159|2.578386|0.068673|2.452468|2.085251|1.948307|2.070784|2.425850|2.704264|3.340611|2.245620|4.046048|3.553491|6.446200|3.179680|7.723972|4.794941|36.858105| |6.378070|6.421547|8.067506|7.295649|3.949860|0.099231|3.451861|4.449674|7.739272|3.846255|2.691913|5.257945|2.225606|0.059359|2.137429|1.852992|1.750790|1.860758|2.146963|2.342145|3.046341|1.983858|3.599762|3.171824|5.647548|2.853445|6.706594|4.284547|15.442735|73.516695| |4.614431|5.451829|8.149752|9.116380|4.552328|0.119696|4.070657|5.740898|10.185613|4.657246|3.439177|7.186049|2.750778|0.073975|2.653302|2.240925|2.099338|2.250308|2.665899|2.972145|3.615844|2.329813|4.119685|3.694282|6.059585|3.056546|6.785456|4.004810|15.598978|15.172451|73.516695| |17.431534|8.858321|5.886546|5.980376|4.159220|0.113928|3.161069|3.356783|5.210559|3.627834|2.547515|4.930088|2.129288|0.058177|1.927583|1.694386|1.559296|1.589154|1.773522|1.980115|2.578994|1.971720|3.573921|3.208229|5.214565|2.467106|8.213956|6.905529|4.915590|8.728475|7.163035|0.500000| |17.459560|8.859851|5.911786|5.926335|4.014764|0.102108|3.191282|3.428878|5.407371|3.562783|2.419181|4.547979|2.031424|0.054463|1.867961|1.644324|1.525879|1.568286|1.755826|1.942896|2.558882|1.904196|3.519419|3.074684|5.551665|2.651855|8.379032|6.792839|4.953378|9.689523|6.808638|0.302204|0.500000| |17.688457|8.896290|7.182238|6.420363|3.966013|0.103616|3.176873|3.646096|5.868096|3.584646|2.510397|4.881649|2.091606|0.056596|1.943869|1.702750|1.587122|1.645556|1.857195|2.049550|2.686441|1.908014|3.463024|3.084973|5.252850|2.551331|7.372885|5.507815|7.196307|14.994440|9.265533|0.298269|0.301484|0.500000| |2.541549|3.175199|3.456607|6.276999|5.767548|0.151758|9.027496|5.547371|8.368367|25.735980|9.575695|10.965889|7.634434|0.154660|5.742011|4.309278|3.466596|3.344198|3.887979|5.212098|4.851692|7.776063|18.476048|9.268540|14.018400|6.991136|8.353246|3.535903|2.887067|4.454959|5.179849|0.067235|0.066807|0.065845|0.500000| |1.676226|1.920648|2.079252|3.318597|2.599340|0.075110|3.025310|2.737946|4.803178|5.277096|4.576061|6.963917|7.107722|0.193042|8.951722|17.741625|8.942679|5.658726|4.980080|5.688722|7.539851|7.009533|9.260614|13.815006|4.873020|2.812277|4.027908|1.992904|1.943519|3.087532|3.680212|0.045576|0.043989|0.045201|0.113261|0.500000| |1.480026|1.666175|1.817347|2.825035|2.117444|0.059654|2.445220|2.348290|4.316610|3.950524|3.225394|5.228577|4.078771|0.109140|5.596103|8.885147|17.708878|8.943938|5.668954|4.961515|13.158643|3.846162|6.030427|6.966888|4.051853|2.427609|3.336218|1.686587|1.756393|2.833524|3.344489|0.039943|0.039087|0.040505|0.082729|0.214234|0.500000| |1.885702|2.170634|2.511222|3.985713|2.746170|0.073881|3.334813|3.610174|7.498534|5.035399|3.950191|6.704347|4.043327|0.100330|5.621979|4.973887|5.650132|8.911047|17.663403|8.915278|12.719621|3.317451|5.673450|5.220077|5.378644|3.362747|4.159811|2.095518|2.522712|3.990235|4.957241|0.049378|0.049336|0.052600|0.096981|0.107913|0.124333|0.500000| |2.339294|2.827656|3.358649|5.848624|4.105529|0.110622|5.468526|5.775784|11.367957|9.125313|7.708826|12.303721|6.771908|0.151815|8.871161|5.657323|4.965369|5.675642|9.006013|17.746126|7.498590|4.720246|7.981036|6.783853|7.828638|4.627895|5.747773|2.770728|3.179969|4.791590|6.275305|0.061116|0.060176|0.064047|0.157937|0.124328|0.107726|0.218817|0.500000| |1.540293|1.726204|1.933549|2.962000|2.094472|0.057179|2.436466|2.532463|4.998335|3.668476|2.866218|4.865046|3.119725|0.080926|4.156277|4.441382|6.052541|10.037466|7.864268|5.008726|35.785054|2.763389|4.685008|4.609616|4.071871|2.523856|3.290407|1.685965|1.946830|3.163956|3.758927|0.040823|0.040719|0.042963|0.073605|0.101085|0.151398|0.232995|0.118125|0.500000| |2.606243|3.173569|3.401749|5.588306|4.366719|0.100369|5.857197|4.925409|8.315551|6.812625|3.734335|5.793415|3.241419|0.076949|3.113750|2.659469|2.444128|2.538777|2.922666|3.309495|4.003600|3.274622|7.022300|4.843264|16.970643|17.594100|7.726710|3.419127|2.907657|4.780282|4.877459|0.065803|0.072439|0.067901|0.147823|0.069070|0.060851|0.080673|0.102366|0.063353|0.500000| |2.413141|2.955758|3.248212|5.616486|4.523564|0.108614|6.920210|5.284679|8.945948|9.866197|5.028079|7.167026|4.443061|0.099150|4.294301|3.514140|3.125551|3.211007|3.771663|4.513773|4.853460|4.521523|10.284897|6.283070|16.377388|17.578583|7.241849|3.172380|2.805748|4.473082|4.913138|0.062130|0.065233|0.063349|0.238434|0.089603|0.075745|0.099957|0.138443|0.075636|0.300201|0.500000| |2.727530|3.391006|3.925399|6.822479|4.825727|0.109875|7.241548|7.121780|13.497020|8.149050|4.486434|7.029557|3.718788|0.086829|3.731596|3.048032|2.818356|3.041751|3.719926|4.291927|4.709834|3.459978|7.056256|5.036250|16.410466|17.615919|7.592023|3.425248|3.451539|5.482915|5.962983|0.068160|0.073590|0.072765|0.159198|0.076329|0.068361|0.105388|0.142457|0.075770|0.299421|0.299512|0.500000| |7.081001|8.907834|5.866484|7.208990|5.974987|0.144474|4.329235|4.093470|5.991858|4.643619|2.994724|5.431936|2.457998|0.064845|2.175739|1.889128|1.713687|1.733529|1.943209|2.210818|2.779508|2.359671|4.472854|3.742066|7.796640|3.399210|17.013788|17.544725|4.113674|6.961311|6.089903|0.178956|0.209395|0.142927|0.087866|0.050947|0.043652|0.053521|0.068536|0.043760|0.092925|0.082718|0.088890|0.500000| |6.707235|8.850944|6.055883|7.732192|6.947780|0.198234|4.483883|4.173198|5.966378|5.012528|3.389866|6.393196|2.729389|0.073693|2.345318|2.021244|1.807357|1.809014|2.025850|2.342231|2.873584|2.567628|4.726860|4.093825|7.234690|3.142102|16.512766|17.412333|4.192475|6.661008|6.521324|0.200739|0.162405|0.139350|0.092410|0.054857|0.045921|0.055138|0.072522|0.044961|0.082379|0.079274|0.082620|0.302540|0.500000| 1471.457027 -9210.819133 3603.319387 -187.522966 -4323.565685 2849.976957 -1473.588728 2.001449 3D39E00000000004 44819271C332F221 44056BD162FC46DD 417604DAFFFFFFFF 37D16C2614EA0800 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