451 creating structure of bicyclo222octane this

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Unformatted text preview: ure tab. 2. In the 3D Optimization area, clear the Add Hydrogens check box and click OK. ACD/ChemSketch Tutorial 41 Advanced Structures, SMILES and InChI Notations, Reaction Schemes 3. On the Reference toolbar or from the Table of Radicals Click in the workspace to place a cyclohexane ring. 4. Click Draw Normal following scheme: , choose Cyclohexane . and draw the hydrocarbon bridge by dragging as shown in the 5. Click 3D Optimization Note to obtain a 3D model of the drawn structure. If there is more than one structure in the workspace you should select the structure you want to optimize in 3D using any of the selection tools (Select/Move Select/Rotate/Resize , , or 3D Rotation tools). 6. If the Switch to 3D Rotation mode check box in the Structure tab of the Preferences dialog box (Options menu) is selected, you will be automatically switched to 3D Rotation mode after the 3D Optimization is completed. If you are not, click 3D Rotation . Point to any atom or bond on the structure and drag over the workspace to rotate the structure until it is placed as shown: Note From the Options menu, choose Preferences, and then click on the Structure tab of the dialog box. You can choose whether the background bond should be broken or not by selecting or clearing the Enable check box in the Bonds Intersections area. You can change the position of intersecting bonds by applying the Bring Bond to Front (CTRL+F) or Send Bond to Back (CTRL+K) commands (Tools menu) to the selected bond. You can also bring the background bond to the front by clicking it with the Change Position tool active while holding down SHIFT. Try to draw the following structures on your own using the above technique Bicyclo[2.2.1]heptane Bicyclo[4.2.1]nonane 7. On the General toolbar, click Save File , then click New Page . ACD/ChemSketch Tutorial 42 Advanced Structures, SMILES and InChI Notations, Reaction Schemes 4.5.2 Creating the Structure of Triptycene This section is based on the movie triptyc.exe which can be downloaded from our Web site or found in the \\MOVIES folder. Make sure you are in the Structure mode. 1. Draw the structure of bicyclo[2.2.2]octane as described above or, on the Structure toolbar, click Template Window , then click the Bicyclics tab or select the bicyclics in the list of templates above , and select the appropriate structure. Click in the workspace to paste it. 2. On the Reference toolbar or from the Table of Radicals , choose Benzene . 3. Point to the bond a and click to attach the benzene ring to this bond: 4. Repeat steps 2–3 for bonds b and c to obtain the following structure: 5. If there is more than one structure in the workspace, select the structure you want to 3Doptimize using any of the selection tools (Select/Move Rotation , Select/Rotate/Resize , or 3D tools). to obtain a 3D-model of the drawn structure: 6. Click 3D Optimization 7. If the Switch to 3D-Rotation Mode check box in the Preferences dialog box (Structure tab) is selected, the program will automatically switch to the 3D Rotation mode after the 3D. Point to any atom or bond of optimization is completed, if it does not, click 3D Rotation the structure and drag over the workspace to obtain the projection you want. ACD/ChemSketch Tutorial 43 Advanced Structures, SMILES and InChI Notations, Reaction Schemes 8. From the Tools menu, choose Show Aromaticity to show the aromatic rings: 9. On the General toolbar, click Save File , then click New Page . 4.5.3 Creating the Structure of Cubane This section is based on the movie Pr_cub.exe which can be downloaded from our Web site or found in the \\MOVIES folder. Make sure you are in the Structure mode. 1. On the Reference toolbar or from the Table of Radicals , choose Cyclobutane Click twice in the workspace to place two 4-membered rings one under another. . and connect the corners of the cyclobutane structures with bonds by 2. Click Draw Normal dragging from one atom to another as shown: 3. Click 3D Optimization 4. Click 3D Rotation to obtain the 3D model of the drawn structure. if it is not already selected. 5. Point to any atom or bond on the structure and drag over the workspace to obtain the projection you want: Note From the Options menu, choose Preferences and switch to the Structure tab of the dialog box. You can choose whether the background bond should be broken or not by selecting or clearing the Enable check box in the Bonds Intersections area. You can change the position of intersecting bonds by applying the Bring Bond to Front (CTRL+F) or Send Bond to Back (CTRL+K) commands (Tools menu) to the selected bond. You can also bring the background bond to the front by holding down SHIFT and clicking it with the Change Position tool active. ACD/ChemSketch Tutorial 44 Advanced Structures, SMILES and InChI Notations, Reaction Schemes Try to draw the following structures on your own using the above technique Prismane Hexacyclo[4.2.0.02,5.03,9.04,8.07,10]decane 6. On the General toolbar, click Save File , then click New Page . 4.5.4 Creating the Structure of Dod...
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This note was uploaded on 06/22/2010 for the course AS 1 taught by Professor Chem during the Spring '10 term at University of Alaska Southeast.

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