利用 ISIS Draw 繪製 2D 化學結構 Ta-Wei Li NCTU. Today ’ s Job Practice ISIS Draw Basic –...
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Transcript of 利用 ISIS Draw 繪製 2D 化學結構 Ta-Wei Li NCTU. Today ’ s Job Practice ISIS Draw Basic –...
利用 ISIS Draw繪製 2D化學結構
Ta-Wei Li
NCTU
Today’s Job
Practice ISIS Draw Basic– Aromatic Compounds– Basic Aliphatic Compounds
Draw 2D Chemical Structure Draw 2/3D Chemical Structure
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.
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
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 2nd naphthalene to a empty space
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.
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
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 from a atom Keep adding a bond to every atom (except two
bridge atoms)
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
H
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.
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
Generate Chemical Names
Draw a chemical compound as the right pictures
Select the whole molecule
Click on
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.
ISIS Draw Practice 1
Please draw following molecular structures (20%)
H
H H
H
H
H
Fe
CH
CHCH
CHCHCH
ISIS Draw Practice 2
Please draw the line structures of the following three molecule and show their molecular formulas and IUPAC names (30%)
Express Moles and Charges
Press
Type 「 H2SO4 」
Type 「 H+ 」
Type 「 SO42- 」 ?
Use Superscript to Express Charge
Press
Type
SO4\S2-\S
\S : superscript.
You must use a capital S.
SO42-
Express Free Radical and Isotope
Press
Type 「 Cl. 」
Type 「 15O 」
Cl
O15
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
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 CH2 CH2
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
CH2 CH2
CH CH
CH3 CH3
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
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
COO
CO
O
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 」
CH3
CH
2
CH2
CH
2
CH2
CH
2
CH2
CH
2
CH3
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 8th atom and click it to sprout a bond, such as
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?
H
H
Draw Vitamin K (3)
Click 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
H
H3
Draw Vitamin K (4)
Please finish the following picture
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
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%)
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
Draw 2/3D Chemical Structure (2)
Click the up-wedge tool Click the 2nd atom and drag the up-wedge bond
to the correct direction, such as
implies the bond above the molecular plane
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
Draw 2/3D Chemical Structure (4)
Click the down-wedge bond again to change its direction from to
Please finish the following picture
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
Draw Cyclohexane (2)
Select the up-bond tool
Click the Cyclohexane to get
Draw Cyclohexane (3)
Click “Templates” “Rings” Among various rings, click Please try to finish the following picture
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%)
CH CH
CH2
CH3CH3
ISIS Draw Practice 5
Please draw following molecular structures (10%)
O
H
O O
H
O O OH+
32PO4
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.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