ChemOffice 2004

8/9/2019 ChemOffice 2004

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Hng dan ChemOffice [email protected]

tin cho vic theo di v thao tc, tm thi qui c nh sau:Click chut: click chut tri mt ln, double click: click lin tip chut tri hai ln, click phi: click chut

phi mt ln

A. Gii thiu:ChemDraw Ultra l phn mm vit v x l cng thc cc cht ha hc tng i mnh, l mt phn trong

b CS ChemOffice ca Cambridge Soft, gm:+ ChemDraw: chng trnh vit cng thc ha hc trn mt phng (cng thc 2D) tng i hon chnh vinhiu cng c tin dng.+ Chem3D: chng trnh chuyn cng thc phng thnh cng thc cu to lp th trong khng gian 3 chiu(cng thc 3D)+ ChemFinder: chng trnh tm kim thng tin v cc cht ha hc v phn ng ha hc.+ ChemInfo: chng trnh lu tr cc thng tin c lin quan n cc cht ha hc v phng trnh phn ngha hc c cp sn hoc t to.

B. Ci t

Bc 1. Double click vo biu tng bt tin hnh ci t, khi xut hin cas u tin

Bc 2. Chn Next tip tc

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Bc 3. Chn Accept ther terms in the license agreement

Bc 4. in vo bn ng k theo muy l phn mm bn c bn quyn, v vy s dng hp php, hy ng k mua bn quyn ti

www.cambridgesoft.com. Vi kh nng ti chnh khng cho php v ch s dng cho mc ch gio dc, cth s dng:

S Serial number: 7654321Registration: VLPG- CG5O-5K22-VKVK-RF

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Ch : Cn phi nhp y Serial number v Registration ri mi nhn Next, nu khng khi Back li nhp chng trnh s khng chp nhn. Khi phi tin hnh ci t t uBc 5. Chn Next tip tc

Bc 6. Chn Install

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Bc 7. Chng trnh s c ci t vo my

Bc 8. Nhn Finish kt thc qu trnh ci t

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B. Khi ng chng trnh:

Chn Start \ Program \ ChemOffice 2004 \ ChemDraw Ultra 8.0

Mn hnh lm vic ca chng trnh s xut hin

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Thanh Menulnh

Thanh tiu

Thanh trt dc

Thanh trt ngang

Thanh cng c

Mn hnh soan tho


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- Sau khi ci t, chng

trnh cng s t ng add thm thanh cng c vo ca s ca chng trnh Microsoft Wordnh th ny:

C. S dngI. Gii thiu cc thanh cng c:- Sau khi ci t ChemDraw Ultra v chy chng trnh ny, s xut hin mn hnh vi menu v cc cng cchnh nh sau:

- Bng cng c chnh cha nhng cng c lin kt di y:

Solid bond: Lin kt (vch lin tc)Multibond: Lin kt iDashed bond: Lin kt (vch t on)Hashed bond: Lin kt khng xc nhHashed wedge bond: Lin kt c hngBold wedge bond: Lin kt m pha trcHollow wedge bond: Lin kt m (pha sau)Hollow wedge bond: Lin kt c hng, trngDative bond: Lin kt cho nhnWavy bond: Lin kt khng xc nh (c dngsng)

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Lasso: Chn ty tng phn hoc ton b phn t copy

Structure Perspective: Xoay phi cnh cu trc phn t ( nhng gc nhn khc nhau)

Marquee: Chn vng

Eraser: Cng c xa

Text: G vn bn hoc k hiu nguyn tPen: Cng c v ng cong ty

Arrow: V mi tn trong phng trnh ha hcOrbital: V Orbital

Drawing Element: Cng c v, dng v nhng hnh sau:

Brackets: V du ngoc vung

Chemical symbols: Nhng k hiu dng trong ha hc.

Templates: Cc mu (cng thc)

- Click chut vo mc Templates khi bn cn dng n cc mu sau y: Aromatics (cc vng thm),

Bicyclics (cc vng xiclo 3, 4,5,), Clipware (cc mu bnh cu, ng nghim,)

Mu Aromatics

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Mu Bicyclics

Mu Clipsware phn 1

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Mu Clipsware phn 2

II. Cch s dng cc cng c trong ChemDraw:Lu :

ChemDraw Ultra cho php khi g tn theo IUPAC (hoc mt s tn thng thng) ca mt cht, chngtrnh s x l v chuyn ngay thnh cng thc cu to phngCng thc cu to phng vit trong ChemDraw Ultra c th chuyn thnh cng thc cu to lp th trong CSChem 3D vi nhiu tnh nng hn so vi ISI/Draw, ACD 3D Viewer v ChemWindows.

V d: Vit cng thc cu to ca Methane (CH4)B1. Chn menu Edit/ Insert Name as StructureB2. Xut hin ca sInsert Structure, g vo khung hp thoi tn IUPAC hoc tn thng ca ha cht.Trong trng hp ny, nu bn g metan th chng trnh khng hiu m nn dng methane.B3. Chng trnh s hin th cng thc cu to phng ca hp cht. Bn cng c th chuyn thnh m hnh

phn t 3D trong Chem 3D (xem hng dn phn sau).H

CH

H

H

1. Cch v lin kt trong phn t:

Bn c th s dng bng MultiBond to ra nhng lin kt a di y:

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- Lin kt i: c 3 cch v mt lin kt i:

+ Dng cng c Double bond+ Click chut thm 1 ln ln lin kt n+ Click chut phi (right click) ln lin kt n ri chn Double ri Plaintrong bng sau:

- Lin kt ba, bn: v mt lin kt ba, lin kt bn, bn click chut thm 1 ln ln lin kt i, ba,hoc lm tng t nh cch 3 trn ri chn Triple hay Quadruple.

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- Lin kt c hng v lin kt cho nhn:

- v lin kt cho nhn hoc lin kt c hng, bn click chut vo lin kt tng ng. thay i chiu

ca lin kt, bn click chut vo gia lin kt, chiu ca lin kt s thay i.

- V vng cyclo hexan:

+ Click chut vo cng c v vng tng ng (v d vng 6)+ Click chut 1 ln ln vng v, vng s xut hin hoc click chut ng thi r chut t trn xung dinh sau:

- Khi bn di chuyn chut trong vng va v, vung mu xanh bo hiu rng l cacbon s 1, lin ktbt u t C1 l lin kt th nht.- Sau khi v 1 vng, bn click chut tip ln 1 lin kt ca vng th 1 vng khc c chung cnh s c tora (dng n khi bn mun v vng naphtalen)

decahydronaphthalene

- Sau khi v 1 vng, nu click chut tip ln 1 nguyn t ca vng th 1 vng khc c chung nguyn t sc to ra (dng n khi bn mun v vng xon)

- Mun to phn t C6H11CH3 th sau khi v vng 6, bn chuyn sang ch v lin kt n ri click chutvo cacbon s 1.

methylcyclohexane

- V vng benzene: lm tng t nhng chn cng c v l Benzene Rings hoc ln lt v 6 cnh

ca vng nh th ny:

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2. Thc hnh

V d 1: V phn t 2,4,6-tribromphenolOH

BrBr

Br

* Bc 1: V vng benzen

- Click chut vo biu tng vng benzen trn thanh cng c (khi biu tng s b chm xung so

vi ban u), sau a con tr ra ngoi mn hnh son tho, click chut vo v tr cn v

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* Bc 2: V lin kt n

- Click chut vo biu tng lin kt n sau a con tr vo v tr cn lin kt (thy xut hin mt

vung nh bao quanh v tr cn lin kt) v click chut

Ch : Khi a tr vo v tr cn lin kt, nu cha thy xut hin vung m vn click chut, chng trnh

s hiu rng y l 2 i tng hon ton ring bit

* Bc 3: V nguyn t hoc nhm nguyn t

- Click chut vo biu tng text sau a con tr vo v tr cn lin kt v click chut, g vo tn

nguyn t hoc nhm nguyn t (cn ch n ch hoa v ch thng).

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Mun copy sang WORD hoc POWER POINT ta thc hin theo cc bc sau:

Click chut vo mt trong hai biu tng trn thanh cng c la chn phn t.Sau khi chn phn t cn copy, vo menu Edit chn ln coppy hoc s dng t hp phm Ctrl + CM chng trnh WORD, t con tr vo v tr cn dn trn mn hnh son tho, sau vo menu Edit chnlnh Paste hoc nhn ng thi t hp phm Ctrl+ VV d 2: V phn t Stiren

HC CH2

Bc 1: V vng benzen (nh v d 1)

Bc 2: V lin kt n (nh v d 1)

Bc 3: V nhm nguyn t CH-ch hoa, khng dng ch thng (nh v d 1)

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Bc 4: V lin kt i

Click chut vo biu tng lin kt i trn thanh cng cu , khi chng trnh s t ng bo li hatr (nhm nguyn t CH c bao quanh bi mt hnh vung mu ).a con tr vo v tr cn lin kt v v lin kt i

Bc 5: V nhm nguyn t CH2

D. V hoc chuyn cng thc dng 2D sang 3D1. Khi ng chng trnh:

T mn hnh Desktop,chnStart\Program\ChemOffice 2004\Chem3D Ultra 8.0

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Nu xut hin hp thoi Chem 3D to chem 3D 8.0! la chn chc nng Enable hardware acceleration,and make this default settings ri click chut chn vo I have read. Please dont show me thisagain khng hin th thng bo trong cc khi ng tip theo, sau clickOK bt u.

2. Mn hnh lm vic ca chng trnh

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3. Thc hnha) V nhng cng thc n gin, VD: Phn t C2H4Cch 1: Click chut vo biu tng sau a ra ngoi mn hnh, n v tr cn v v click chut, s xuthin mt khung mu trng cho php nhp k t t bn phm

- G C2H4 t bn phm sau nhn Enter, chng trnh s hin th phn t dng que (mc nh)

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- xem phn t cc gc nhn khc nhau (phi cnh), click chut vo biu tng trn thanh cng c,sau a con tr ra ngoi mn hnh ti v tr c phn t nhn gi chut tri v di chut.- xem phn t dng cc nh dng khc chn ch hin th trn thanh cng c, v d: dng cu v que(Ball & Stick)

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Cch 2: Chn biu tng lin kt i trn thanh cng c sau a ra ngoi mn hnh, gi v di chut tri.

b) Vi nhng phn t phc tp, thc hin theo cc bcBc 1: Dng chng trnh ChemDraw Ultra 8.0 v cng thc dng 2D

Bc 2: Copy phn t va v t ChemDraw v Paste vo Chem 3D hin th phn t dng 3D

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ChemFinder Ultra 11.0Lu tr, tm kim v phn tch cc s liu khoa hc lin quan bn trong c s d liu ni b c cutrc hay qua giao din lin kt n cc d liu khoa hc chia s.

E-Notebook Ultra 11.0Ghi nhn cc thit lp trong phng th nghim thng qua ChemDraw, Microsoft Word, Excel,PowerPoint v phn mm quang ph. Tm kim theo cu trc v vn bn, v duyt qua cc du vthon ton trc quan.

CombiChem/Excel Pro 11.0Xy dng cc th vin lin kt trong Microsoft Excel s dng cc trnh xc tc tr gip c chn

bi ChemFinder. ChemBioViz Pro 11.0

Tng quan gia cc s liu v hot ng ha hc v sinh hc, to cc biu tng tng trng ha ca cc c s d liu ChemFinder nhm xc nh chiu hng v s tng quan gia cc s liu,tnh ton s liu thng k chi tit v biu din ln th.

ChemDraw/Excel Pro 11.0Cung cp cc bng s liu ha hc vi cc cu trc v tm kim cc cu trc ha hc trong ti liu,

th mc hay a. ChemDraw ActiveX/Plugin Pro 11.0

Truy vn c s d liu trc tuyn, xem v in cc m hnh trc tuyn. B ci t ny t ng ci ccplugin v cc iu khin ActiveX cn thit cho trnh duyt web. Bao gm c chc nng in n v lutr.

ChemNMR Pro 11.0D on cc quang ph NMR ca proton carbon-13 t cc m hnh ChemDraw. dch chuyn hahc v c ch phn li c hin th r rng v lin kt trc tip n cc m hnh i vi c proton vcc d on quang ph NMR ca carbon-13.

Struct=Name Pro 11.0Cung cp tn nhiu loi hp cht, bao gm cc ht mui v cc hp cht dn in, cc m hnh i

xng hon ho, nhiu loi hp cht hu c v v c cng nhiu th khc. ChemScript Pro 11.0

M rng ngn ng lp trnh Python v nhiu thut ton ha hc thng minh ca CambridgeSoft baogm trong cc sn phm, ng thi em li cho ngi dng di dng mt on m m hnh mu dchn vo ngn ng lp trnh. ChemScript cho php m rng cc qui c ha hc ring v p dngcc qui c ny trn hng lot d liu.

Gamess Pro 11.0GAMESS l ng dng cho ha hc lng t phn t c bn. GAMESS c kh nng tnh ton cchm s sng SCF t cc hm RHF, ROHF, UHF, GVB, v MCSCF. Sa i mi tng quan giacc hm s sng SCF bao gm tng tc iu chnh, thuyt hn mang bc hai, v cc phng thc

b cp (Coupled-Cluster), cng nh thuyt tnh xp x hm phn b. Databases

C s d liu ha hc khoa hc tham kho c chc nng tm kim, bao gm 1 nm ng k vi ccc s d liu Ashgate v ChemINDEX.

Yu cu h thng : Windows Windows 2000, XP, Vista (32-bit); Excel add-ins cn c MS Excel 2000,2003, cho XP

Dch t website: www.cambridgesoft.com

Struct=Name is designed to interpret a wide variety of chemical structures. This means that you can draw astructure in the document window and, using the Convert Structure to Name command, Struct=Name will

provide its name. It also automatically updates the name whenever you modify the structure.

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Unsupported structures

Although quite useful, this feature has a few limitations for interpretingsome structures such as:

Sulfones and chalcogen analogs

Bridged fused polycyclic structures

Polymers

Isotopically modified compounds

Radicals, ions, and radical ions

Supported Structures

However, the nomenclature types Struct=Name will interpret include:

Stereochemistry

Principal group in rings and chains

Carboxylic Acids

Peroxy acids

Amide derivatives of acids

Carbonic acids

Nitric acids

Acid Halides

Carboxylic Esters

Salts

Anhydrides

Hydrazides

Imides

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Amides

Hydrazines

Nitriles

Amines and Imines

S, Se, and Te Acids

S, Se, and Te Esters

S, Se, and Te Acid Halides

S, Se and Te Amides

Sulfides and chalcogen analogs

Sulfoxides and chalcogen analogs

Heteroatomic acids (P, B, As)

Heteroatomic esters

Heteroatomic acid halides

Aldehydes and chalcogen analogs

Ketones and chalcogen analogs

Alcohols and chalcogen analogs

Hydroperoxides

Peroxides

Non-ringed structures

Isolating and naming the functional groups

Identifying the base chain of the molecule

Identifying and building substituents

Nomenclature of groups cited only by prefixes

Heteroacyclic compounds

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Naming of substituent groups

Locants

Name generation (alphabetization, punctuation, etc.)Ringed structures

Carbomonocyclic structures

Heteromonocyclic structures

Fused polycyclic structures

Fused polycyclic trivially-named structures

Ring fusions of only two rings

Ring fusions of two multiple ring systems

Ring fusions of more than two ring systems

Bridged monocyclic structures

Spiro ring systems

Other compounds

Phosphorous and Arsenic compounds

Si, Ge, Sn, and Pb compounds

Boron compounds Organometallic compounds

Struct=Name generates names with proper CIP stereochemistry descriptors. It has no theoretical limits to thesize of the structures that can be named.

Using Struct=Name

To insert the name of a structure into your drawing:

1. Select the drawing for which you want to insert a name.2. Go to Structure>Convert Structure to Name.

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The name of the structure appears as a caption under your drawing.

ChemOffice 2004

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