利用ISISDraw绘制2D化学结构.ppt

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1、利用ISIS Draw繪製2D化學結構,Ta-Wei LiNCTU,Todays Job,Practice ISIS Draw BasicAromatic CompoundsBasic Aliphatic CompoundsDraw 2D Chemical StructureDraw 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 ho

2、rizontal tool bar:To place this template anywhere,just click an empty area.,Basic Strategy for ISIS Draw(2),Click benzene Icon againThen move the mouse to one bond of the previous benzene Click the bondAfter attachment,one can obtain naphthalene molecule,Select,Copy and Paste,Click the Select tool t

3、hat appears on the tool barUnderstand the difference among Then,move the mouse to naphthaleneClick the mouse and circle naphthalene likeSelect“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 handlesT

4、o 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 barUnderstand the difference betweenClick the mouse to select one of two naphthalene molecules,likeTry to r

5、otate the selected molecule in 2D direction or 3D direction,Drawing Bonds,To draw bonds,click a bond tool on the tool bar,such asThen move the mouse to any atom of the 2nd naphthalene,such asClick the mouse to sprout a bond from a atomKeep adding a bond to every atom(except two bridge atoms),Drawing

6、 Atoms,To draw an atom,clickThen move the mouse to any sprouted bond of the 2nd naphthalene,such asClick the mouseSee a text entry field and choose H from a list,Deleting atoms,bonds,and structures,Select one or more atoms,bonds,or structures.Then,do one of the following:Press the Delete key.Choose

7、Edit Cut.To delete atoms or bonds one at a time,click,then click an atom or bond.,Change Bond Type,Click benzene Icon againClick any empty area to get benzeneUse 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 th

8、e down right figure,Generate Chemical Names,Draw a chemical compound as the right picturesSelect the whole moleculeClick on,Automatically Create H Atoms,Select p-Xylene and click on the right button of the mouseSelect“Edit Molecule”On the“Atom”Folder,Select“Auto position”to create the H atoms automa

9、tically.,ISIS Draw Practice 1,Please draw following molecular structures(20%),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,PressType H2SO4Type H+TypeSO42-,?,Use Superscript to Exp

10、ress Charge,PressType SO4S2-S S:superscript.You must use a capital S.,Express Free Radical and Isotope,PressType Cl.Type 15O,Draw Alkane,Alkene,Alkyne(1),To draw bonds,press a bond tool on the tool bar,such asNext,drag the mouse onto the double-bond toolRelease the mouse and the cursor indicates tha

11、t 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 bondSee a text entry field and type CH2Do the same input to another end of the

12、double bond to get,Draw Alkane,Alkene,Alkyne(3),With the choice of,move the mouse to the double bond area,such asClick once to getClick twice to get,Explicitly Show C atom of CO2,First drawThen change single bonds into double bondsAdd C atom in the center of CO2 molecule ClickClick the center of CO2

13、,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 asSelect the whole CO2 moleculeClick“Object”“Clean Molecule”to get the proper molecular model of CO2,Sprout Hydrogen,To draw chain molecules,click a chain tool on

14、the tool bar,such asSelect the whole molecule Click Object Edit MoleculeIn HydrogenofAtomfolder,select Auto position,Draw Vitamin K(1),To draw chain molecules,click a chain tool on the tool bar,such asClick an empty area and then drag until a 10-atom chain appearsMove the mouse to the 4th atom and c

15、lick it to sprout a bond,such asMove 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 asClick and move the mouse to the 10th atom,and then type H,such asQuestion 1:What should be the groups in t

16、he two red squares?,Draw Vitamin K(3),Click and move the mouse to the left corner above of 6th atom such asClick there as the start point of a bracket and drag the mouse to the right corner belowChose“multiple group”in Bracket type and type“3”in Repeat countClick“Apply”and close the window to get,Dr

17、aw Vitamin K(4),Please finish the following picture,Chemistry Information of Vitamin K,Select Vitamin K moleculeThen select ChemistryCalculate Mol ValuesCalculateto show the chemistry information of Vitamin KMolecular WeightMolecular FormulaMolecular Composition,ISIS Draw Practice 3,Please draw and

18、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

19、 empty area as the start point and then drag until a 4-atom chain appearsClick the rotation toolClick 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 direct

20、ion,such as implies the bond above the molecular plane,Draw 2/3D Chemical Structure(3),Press and drag the mouse to the down-wedge toolClick 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 do

21、wn-wedge bond again to change its direction from toPlease finish the following picture,Draw Cyclohexane(1),Click cyclohexane of the template-tool icons on the horizontal tool barClick an empty area and click the rotation tool to rotate cyclohexane to getSelect the up-wedge tool and click cyclcohexan

22、e to get,Draw Cyclohexane(2),Select the up-bond tool Click the Cyclohexane to get,Draw Cyclohexane(3),Click“Templates”“Rings”Among various rings,clickPlease 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%),ISIS Draw Practice 5,Please draw following molecular structures(10%),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 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,