利用ISISDraw绘制2D化学结构.ppt

1、a,1,利用ISIS Draw繪製2D化學結構,Ta-Wei Li NCTU,a,2,Todays Job,Practice ISIS Draw Basic Aromatic Compounds Basic Aliphatic Compounds Draw 2D Chemical Structure Draw 2/3D Chemical Structure,a,3,Basic Strategy for ISIS Draw (1,All atoms are carbons unless you specify otherwise. Click benzene of the template-to

2、ol icons on the horizontal tool bar: To place this template anywhere, just click an empty area,a,4,Basic Strategy for ISIS Draw (2,Click benzene Icon again Then move the mouse to one bond of the previous benzene Click the bond After attachment, one can obtain naphthalene molecule,a,5,Select, Copy an

3、d Paste,Click the Select tool that appears on the tool bar Understand the difference among Then, move the mouse to naphthalene Click the mouse and circle naphthalene like Select “Edit” “Copy” and “Edit” “Paste” Move the 2nd naphthalene to a empty space,a,6,Resizing Structures,To resize a structure,

4、select it, then drag one of the corner handles To scale a structure, select it, and then choose Object Scale Percent. Enter a number - without a % sign - to scale the structure,a,7,Rotate Molecule 2D & 3D,Click the 2D Rotate tool that appears on the tool bar Understand the difference between Click t

5、he mouse to select one of two naphthalene molecules, like Try to rotate the selected molecule in 2D direction or 3D direction,a,8,Drawing Bonds,To draw bonds, click a bond tool on the tool bar, such as Then move the mouse to any atom of the 2nd naphthalene, such as Click the mouse to sprout a bond f

6、rom a atom Keep adding a bond to every atom (except two bridge atoms,a,9,Drawing Atoms,To draw an atom, click Then move the mouse to any sprouted bond of the 2nd naphthalene, such as Click the mouse See a text entry field and choose H from a list,a,10,Deleting atoms, bonds, and structures,Select one

7、 or more atoms, bonds, or structures. Then, do one of the following: Press the Delete key. Choose Edit Cut. To delete atoms or bonds one at a time, click , then click an atom or bond,a,11,Change Bond Type,Click benzene Icon again Click any empty area to get benzene Use right mouse button to click on

8、e bond and select “Edit Bond” In the folder of “Bond”, please select “Single/Aromatic” to get 1.5 bond drawn as the down right figure,a,12,Generate Chemical Names,Draw a chemical compound as the right pictures Select the whole molecule Click on,a,13,Automatically Create H Atoms,Select p-Xylene and c

9、lick on the right button of the mouse Select “Edit Molecule” On the “Atom” Folder, Select “Auto position” to create the H atoms automatically,a,14,ISIS Draw Practice 1,Please draw following molecular structures (20,a,15,ISIS Draw Practice 2,Please draw the line structures of the following three mole

10、cule and show their molecular formulas and IUPAC names (30,a,16,Express Moles and Charges,Press Type H2SO4 Type H+ TypeSO42,a,17,Use Superscript to Express Charge,Press Type SO4S2-S S : superscript. You must use a capital S,a,18,Express Free Radical and Isotope,Press Type Cl. Type 15O,a,19,Draw Alka

11、ne, Alkene, Alkyne (1,To draw bonds, press a bond tool on the tool bar, such as Next, drag the mouse onto the double-bond tool Release the mouse and the cursor indicates that you can draw double bonds,a,20,Draw Alkane, Alkene, Alkyne (2,To place this double bond anywhere, just click an empty area an

12、d then drag the mouse for the direction of the bond Click and move the mouse to any end of the double bond See a text entry field and type CH2 Do the same input to another end of the double bond to get,a,21,Draw Alkane, Alkene, Alkyne (3,With the choice of , move the mouse to the double bond area, s

13、uch as Click once to get Click twice to get,a,22,Explicitly Show C atom of CO2,First draw Then change single bonds into double bonds Add C atom in the center of CO2 molecule Click Click the center of CO2, select “more” In “Symbol” of the “Atom” folder, select “C(show)” to show C atom explicitly,a,23

14、,Clean CO2 molecule,Add O atoms in the two ends of CO2 as Select the whole CO2 molecule Click “Object” “Clean Molecule” to get the proper molecular model of CO2,a,24,Sprout Hydrogen,To draw chain molecules, click a chain tool on the tool bar, such as Select the whole molecule Click Object Edit Molec

15、ule In HydrogenofAtomfolder, select Auto position,a,25,Draw Vitamin K (1,To draw chain molecules, click a chain tool on the tool bar, such as Click an empty area and then drag until a 10-atom chain appears Move the mouse to the 4th atom and click it to sprout a bond, such as Move the mouse to the 8t

16、h atom and click it to sprout a bond, such as,a,26,Draw Vitamin K (2,Move the mouse to the 3rd bond and click it to create a double bond, such as Click and move the mouse to the 10th atom, and then type H, such as Question 1 : What should be the groups in the two red squares,a,27,Draw Vitamin K (3,C

17、lick and move the mouse to the left corner above of 6th atom such as Click there as the start point of a bracket and drag the mouse to the right corner below Chose “multiple group” in Bracket type and type “3” in Repeat count Click “Apply” and close the window to get,a,28,Draw Vitamin K (4,Please fi

18、nish the following picture,a,29,Chemistry Information of Vitamin K,Select Vitamin K molecule Then select ChemistryCalculate Mol ValuesCalculateto show the chemistry information of Vitamin K Molecular Weight Molecular Formula Molecular Composition,a,30,ISIS Draw Practice 3,Please draw and clean the m

19、olecular structure of Vitamin K, and then show its molecular information including molecular weight and molecular formula. (10%) Please draw the line structures of the following two molecule and show their molecular formulas and IUPAC names (10,a,31,Draw 2/3D Chemical Structure (1,Click Click an emp

20、ty area as the start point and then drag until a 4-atom chain appears Click the rotation tool Click any part of the molecule and drag the mouse to rotate the molecule, such as,a,32,Draw 2/3D Chemical Structure (2,Click the up-wedge tool Click the 2nd atom and drag the up-wedge bond to the correct di

21、rection, such as implies the bond above the molecular plane,a,33,Draw 2/3D Chemical Structure (3,Press and drag the mouse to the down-wedge tool Click the 2nd atom and drag the down-wedge bond to the right direction, such as implies the bond below the molecular plane,a,34,Draw 2/3D Chemical Structure (4,Click the down-wedge bond again to change its direction from to Please finish the following picture,a,35,Draw Cyclohexane (1,Click cyclohexane of the template-tool icons on the horizontal too