Structure for Mepixanthone
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=C17854590)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C17854590
The Resolver thinks Mol
9H-Xanthen-9-one, 3-methoxy-4-(1-piperidinylmethyl)-
NIST 07131312433D 1 1.00000 -1055.20576
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
9H-Xanthen-9-one, 3-methoxy-4-(1-piperidinylmethyl)-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-07-13"
cas.number:"17854-59-0"
synonyms:"9H-Xanthen-9-one, 3-methoxy-4-(1-piperidinylmethyl)-\nXanthen-9-one, 3-methoxy-4-(piperidinomethyl)-\nMepixanox\nMepixanthone"
method:"B3LYP/6-31G*"
dipole.moment:"3.3957 debye"
electronic.energy:"-1055.20576201 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n21.7208 0.0558\n30.9881 0.0617\n38.2577 1.8442\n53.9207 1.4026\n89.8678 0.0455\n94.9604 0.5464\n119.8094 2.6275\n136.9093 5.1834\n150.4983 0.1505\n174.9708 0.9526\n208.4692 0.2483\n241.9733 0.5260\n248.6668 0.1416\n263.8908 0.5205\n288.9821 2.7049\n298.4504 3.1320\n303.4507 1.7853\n318.3911 1.4143\n333.4790 2.8754\n346.3132 2.3999\n371.2301 1.5804\n404.3494 1.8962\n429.9698 2.3744\n440.4495 0.1130\n454.9976 0.9008\n467.5373 0.7978\n507.3947 1.9146\n518.0030 7.9861\n541.2024 2.5494\n559.2018 14.3128\n582.5338 1.0178\n609.7100 18.3212\n616.8641 3.1601\n639.4377 0.1321\n670.9478 4.1539\n689.9624 2.8640\n698.8035 10.9123\n739.0162 0.9848\n764.9312 7.2625\n773.6787 66.3416\n795.5725 2.6300\n803.3711 9.3987\n827.8781 0.5340\n831.6141 14.2657\n840.0520 3.0698\n870.2114 2.4996\n876.0565 3.1956\n883.3534 0.5822\n900.3082 15.8433\n921.8727 4.5725\n952.9017 0.9601\n971.4348 0.6780\n975.1344 0.8020\n989.0285 1.1468\n995.3390 0.1039\n1006.6052 14.6091\n1026.1498 0.6409\n1038.6979 15.3784\n1058.0657 14.3821\n1060.3089 0.5953\n1086.6214 6.4238\n1121.5459 114.4253\n1134.5521 7.7596\n1144.6393 86.0014\n1148.9442 84.5150\n1183.0355 10.9685\n1183.2805 3.6180\n1186.4935 10.2220\n1189.0911 4.2226\n1199.4190 2.7591\n1218.7177 6.6179\n1223.0046 5.9018\n1239.0148 57.0054\n1249.6502 10.9068\n1264.9845 113.0559\n1291.0748 7.5023\n1300.2522 7.3570\n1310.2479 9.1995\n1315.5455 211.8298\n1327.0178 121.2891\n1342.4405 11.0978\n1356.8958 112.4676\n1372.1626 1.8807\n1379.2637 5.7032\n1393.3883 98.6210\n1396.2379 43.4332\n1400.6060 11.0262\n1405.2595 10.7748\n1423.8259 17.3249\n1450.0017 22.5881\n1469.3174 266.0969\n1500.5803 1.9577\n1505.3209 1.3538\n1510.1915 148.5142\n1511.9343 10.6393\n1514.6954 17.2406\n1518.1281 2.8935\n1520.7171 12.9896\n1522.6116 4.7196\n1525.2202 4.1119\n1531.5900 21.6632\n1538.8757 2.8645\n1543.6185 8.9515\n1618.8074 9.4829\n1639.0702 23.0997\n1655.9228 366.8988\n1670.6009 73.5260\n1743.4272 260.2119\n2891.8481 49.4383\n2905.3981 104.9412\n2995.0207 52.5609\n3023.8759 32.1503\n3035.0769 66.3756\n3041.4558 17.9626\n3042.6628 24.0740\n3067.3535 47.6799\n3074.4389 58.8959\n3082.7019 24.8311\n3088.4923 18.9907\n3088.6435 73.2033\n3098.4742 30.7164\n3098.9034 37.0195\n3163.0007 21.9380\n3193.3970 4.3686\n3208.2332 17.5960\n3220.3253 0.1186\n3222.2512 5.9776\n3225.8527 12.2231\n3238.1714 11.2540"
rotational.constants:"0.30775 GHz\n0.18496 GHz\n0.12635 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C17854590): 211 ms
reading 45 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
45 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
9H-Xanthen-9-one, 3-methoxy-4-(1-piperidinylmethyl)-
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IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure are shown in the plot below. These data are not adjusted for any expected biases in the computational method.
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Frequency (cm-1)
Intensity (km/mol)
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Select a region with data to zoom. Select a region with no data or click the mouse on the plot to revert to the orginal display.
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Note: Numeric values for the IR frequencies are avialable in the SD file.
Additional information about this structure
| Owner: | Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Computation date: | 2013-07-13 |
| Contributor(s): | Michael Liou |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1055.20576201 hartree |
| Dipole moment: | 3.3957 debye |
| Rotational constants: | 0.30775 GHz 0.18496 GHz 0.12635 GHz |