1. 利用 ISIS Draw 繪製 2D 化學結構 Ta-Wei Li NCTU

2. Today ’ s Job Practice ISIS Draw Basic – Aromatic Compounds – Basic Aliphatic Compounds Draw 2D Chemical Structure Draw 2/3D Chemical Structure

3. Basic Strategy for ISIS Draw (1) All atoms are carbons unless you specify otherwise. Click benzene of the template-tool icons on the horizontal tool bar: To place this template anywhere, just click an empty area.

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

5. Select, Copy and 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 2 nd naphthalene to a empty space

6. Resizing Structures To resize a structure, 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.

7. Rotate Molecule – 2D & 3D Click the 「 2D Rotate 」 tool that appears on the tool bar – Understand the difference between Click the mouse to select one of two naphthalene molecules, like Try to rotate the selected molecule in 2D direction or 3D direction

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 2 nd naphthalene, such as Click the mouse to sprout a bond from a atom Keep adding a bond to every atom (except two bridge atoms)

9. Drawing Atoms To draw an atom, click Then move the mouse to any sprouted bond of the 2 nd naphthalene, such as Click the mouse See a text entry field and choose H from a list

10. Deleting atoms, bonds, and structures Select one 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.

11. Change Bond Type Click benzene Icon again Click any empty area to get benzene Use right mouse button to click one 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

12. Generate Chemical Names Draw a chemical compound as the right pictures Select the whole molecule Click on

13. Automatically Create H Atoms Select p-Xylene and click on the right button of the mouse Select “ Edit Molecule …” On the “ Atom ” Folder, Select “ Auto position ” to create the H atoms automatically.

14. ISIS Draw Practice 1 Please draw following molecular structures (20%)

15. ISIS Draw Practice 2 Please draw the line structures of the following three molecule and show their molecular formulas and IUPAC names (30%)

16. Express Moles and Charges Press Type 「 H2SO4 」 Type 「 H+ 」 Type 「 SO42- 」 ?

17. Use Superscript to Express Charge Press Type SO4\S2-\S \S : superscript. You must use a capital S.

18. Express Free Radical and Isotope Press Type 「 Cl. 」 Type 「 15O 」

19. Draw Alkane, 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

20. Draw Alkane, Alkene, Alkyne (2) To place this double bond anywhere, just click an empty area and 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

21. Draw Alkane, Alkene, Alkyne (3) With the choice of, move the mouse to the double bond area, such as Click once to get Click twice to get

22. Explicitly Show C atom of CO 2 First draw Then change single bonds into double bonds Add C atom in the center of CO 2 molecule – Click – Click the center of CO 2, select “more” – In “Symbol” of the “Atom” folder, select “C(show)” to show C atom explicitly

23. Clean CO 2 molecule Add O atoms in the two ends of CO 2 as Select the whole CO 2 molecule Click “ Object ” “ Clean Molecule ” to get the proper molecular model of CO 2

24. Sprout Hydrogen To draw chain molecules, click a chain tool on the tool bar, such as Select the whole molecule Click 「 Object 」 「 Edit Molecule 」 In 「 Hydrogen 」 of 「 Atom 」 folder, select 「 Auto position 」

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 4 th atom and click it to sprout a bond, such as Move the mouse to the 8 th atom and click it to sprout a bond, such as

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

27. Draw Vitamin K (3) Click and move the mouse to the left corner above of 6 th 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

28. Draw Vitamin K (4) Please finish the following picture

29. Chemistry Information of Vitamin K Select 「 Vitamin K 」 molecule Then select 「 Chemistry 」「 Calculate Mol Values 」「 Calculate 」 to show the chemistry information of Vitamin K – Molecular Weight – Molecular Formula – Molecular Composition

30. ISIS Draw Practice 3 Please draw and clean the molecular 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%)

31. Draw 2/3D Chemical Structure (1) Click Click an empty 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

32. Draw 2/3D Chemical Structure (2) Click the up-wedge tool Click the 2 nd atom and drag the up-wedge bond to the correct direction, such as implies the bond above the molecular plane

33. Draw 2/3D Chemical Structure (3) Press and drag the mouse to the down- wedge tool Click the 2 nd atom and drag the down-wedge bond to the right direction, such as implies the bond below the molecular plane

34. Draw 2/3D Chemical Structure (4) Click the down-wedge bond again to change its direction from to Please finish the following picture

35. Draw Cyclohexane (1) Click cyclohexane of the template-tool icons on the horizontal tool bar Click an empty area and click the rotation tool to rotate cyclohexane to get Select the up-wedge tool and click cyclcohexane to get

36. Draw Cyclohexane (2) Select the up-bond tool Click the Cyclohexane to get

37. Draw Cyclohexane (3) Click “ Templates ” “ Rings ” Among various rings, click Please try to finish the following picture

38. ISIS Draw Practice 4 請畫出 CH2CCCCH2 化合物的 2/3D 的結構圖 。 (10%) 請畫出下列化合物的順式 2/3D 結構圖。 (10%)

39. ISIS Draw Practice 5 Please draw following molecular structures (10%)

40. ISIS Draw Homework Finish ISIS Draw practice 1, 2, 3, 4, and 5, and save the file as “ isisHW.skc ” 請在今天（ 2 月 24 日）午夜十二點將 “ isisHW.skc ” 上傳 至 http://bb.nctu.edu.twhttp://bb.nctu.edu.tw – 2 月 24 日午夜十二點以前繳交，滿分為 100 分 – 3 月 3 日午夜十二點以前繳交，滿分為 80 分 – 3 月 3 日午夜十二點以後就不需要繳交，以 0 分計算