化學作圖軟體
❶ ACD/Labs 鍖栧﹀跺熀紜宸ュ叿杞浠朵粙緇
娣卞叆鎺㈢儲ACD/Labs鐨勫寲瀛﹀跺熀紜宸ュ叿錛氫粠緇樺浘鍒伴勬祴鐨勪笓涓氶夋嫨
ACD/Labs浠ュ叾涓緋誨垪寮哄ぇ鐨勫寲瀛﹀伐鍏鳳紝涓虹戝﹀朵滑鎻愪緵浜嗗崜瓚婄殑瑙ｅ喅鏂規堛傝╂垜浠閫愪竴瑙ｉ攣榪欎簺瀹炵敤杞浠訛紝浠嶤hemSketch鐨勯珮鏁堟浛浠ｏ紝鍒扮簿紜鐨凬MR棰勬祴錛屽啀鍒扮悊鍖栨ц川鐨勭簿鍑嗚＄畻銆
涓銆佺粯鍥句笌緇撴瀯瑙ｆ瀽
1. ChemDraw鐨勫畬緹庢帴鐝浜衡斺擜CD/ChemSketch
ChemSketch鐨勫崜瓚婂姛鑳借獳CD/ChemSketch瓚呰秺錛岃繖嬈捐蔣浠朵笉浠呭叿澶囩洿瑙傜殑Markush緇撴瀯緇樺埗鑳藉姏錛岃屼笖鑳藉府鍔╀綘緇樺埗綺劇『鐨勭粨鏋勫紡錛岀『淇濇牳紓佽氨鍥鵑勬祴鐨勫噯紜鎬с
2. 涓撲笟緇樺浘涓庡垎鏋
閫氳繃ACD/SpectrusProcessor錛屾帉鎻℃牳紓佽氨鍥懼拰鑹茶氨鏁版嵁鐨勫勭悊鍩虹錛屾棤璁烘槸鏍哥佽氨鍥炬暟鎹鍒嗘瀽榪樻槸GC/MS鏁版嵁澶勭悊錛岄兘鑳藉緱蹇冨簲鎵嬨傛︾敯鍒惰嵂鐨勮法閮ㄩ棬搴旂敤妗堜緥錛屽睍紺轟簡鍏跺湪瀹為檯宸ヤ綔涓鐨勫己澶у疄鐢ㄦс
浜屻丯MR棰勬祴鐨勭簿鍑嗗伐鍏
1. ACD/NMR Predictors鐨勭簿紜涓緇村拰浜岀淮棰勬祴
ACD/NMR Predictors鏄鏍哥佽氨鍥鵑勬祴鐨勯粍閲戞爣鍑嗭紝鍏跺師鐞嗗拰搴旂敤娣卞害鎺㈣錛岃╃戝﹀朵滑鑳藉熶俊蹇冩弧婊″湴瑙ｈ誨嶆潅鐨凬MR淇″彿銆
2. 鍑嗙『鎬у規瘮涓庢妧鏈瑙ｆ瀽
閫氳繃ACD/NMRPredictors涓嶤hemDraw鐨勫規瘮璇勬祴錛屽睍紺哄嚭ACD/Labs鍦ㄧ簿搴︿笂鐨勬樉钁椾紭鍔匡紝涓轟綘鐨勭爺絀跺炴坊鏇村氬彲淇″害銆
涓夈佺悊鍖栨ц川棰勬祴鐨勯潻鏂
1. pKa棰勬祴鐨勬柊紿佺牬
ACD/Labs鐨刾Ka棰勬祴杞浠訛紝寮曢嗕簡鍖栧悎鐗╄В紱誨父鏁伴勬祴鐨勯潻鏂幫紝鏃犺烘槸鍢у暥榪樻槸鍢屽懁緇撴瀯錛岄兘鑳芥彁渚涚戝︾殑璁＄畻緇撴灉銆
6. 鍚堜綔涓庣戝︽暟鎹
CAS涓嶢CD/Labs鐨勬繁搴﹀悎浣滐紝涓虹戠爺浜哄憳鎻愪緵浜嗙簿鍑嗙殑棰勬祴鏁版嵁錛屽姪鍔涗綘鐨勭爺絀惰繘鍏ユ柊鐨勯珮搴︺
緇撹涓庤仈緋繪垜浠
濡傛灉浣犳ｅ湪瀵繪眰鏇撮珮鏁堛佹洿涓撲笟鐨勫寲瀛﹀伐鍏鳳紝ACD/Labs鏃犵枒鏄浣犵殑鐞嗘兂閫夋嫨銆傚箍宸炲嚡緹庣戜俊鎮鎶鏈鏈夐檺鍏鍙革紝浣滀負ACD/Labs鐨勫浗鍐呬唬鐞嗗晢錛屾彁渚涙渶浼樿川鐨勬湇鍔★紝甯鍔╂偍鐨勫洟闃熸彁鍗囩戠爺鏁堢巼銆
嬈蹭簡瑙ｆ洿澶氳︽儏錛屾㈣繋鑱旂郴鎴戜滑鐨勪駭鍝佺粡鐞嗚儭緇忕悊錛岀數璇18680221948錛堝井淇″悓鍙鳳級錛屾垨鑰呭彂閫侀偖浠惰嚦[email protected]錛岃幏鍙栨渶涓撲笟銆佷紭鎯犵殑杞浠惰В鍐蟲柟妗堛
鎺㈢儲鏇村氬彲鑳斤紝ACD/Labs涓庝綘鍏卞壋鍖栧︽湭鏉ワ紒
❷ 鏂囩尞涓閭ｄ簺寰堟掔殑鍥 錛堢敓鐗╃殑鐗╃悊鐨勫寲瀛︾殑錛 閮芥槸鐢ㄤ粈涔堣蔣浠剁敾鐨勶紵
鎺㈠葷戝︾粯鍥劇殑鐟板疂錛氱敓鐗┿佺墿鐞嗕笌鍖栧﹂嗗煙涓閭ｄ簺鎯婅壋鐨勫浘鍍忥紝鑳屽悗鐨勮蔣浠跺ぇ甯堜箣浣
鉶界劧鎴戞湭鏇句翰鑷鍔ㄦ墜緇樺埗錛屼絾鏍規嵁涓撲笟浜哄＋鐨勭粡楠岋紝Illustrator鏃犵枒鏄鐢熺墿銆佺墿鐞嗗拰鍖栧﹂嗗煙緇樺浘宸ュ叿涓鐨勪郊浣艱呫傚畠浠ュ叾寮哄ぇ鐨勭煝閲忓浘褰㈢紪杈戣兘鍔涳紝娣卞彈縐戠爺浜哄憳鍜岃捐″笀浠鐨勯潚鐫愩傜劧鑰岋紝榪欎粎浠呮槸鍐板北涓瑙掞紝浼楀氬崜瓚婄殑杞浠跺湪緇樺埗榪欎簺綺劇編鍥懼儚鏃舵壆婕斾簡鍏抽敭瑙掕壊銆
鐢熺墿緇樺浘鐨勭樺瘑姝﹀櫒
鍦ㄧ敓鐗╅嗗煙錛屼笓涓氳蔣浠跺侭ioRender鍜孋ellDesigner鍑鍊熷叾鐢熺墿淇℃伅瀛﹀姛鑳斤紝鑳藉熺簿鍑嗗湴鍛堢幇緇嗚優緇撴瀯鍜屽垎瀛愪氦浜掋傚畠浠緇撳悎浜嗙戝︾煡璇嗗拰鍙瑙嗗寲鎶鏈錛岃╁嶆潅鐨勭敓鐗╃郴緇熶互鐩磋傜殑鏂瑰紡鍛堢幇銆傛ゅ栵紝Inkscape鍜孏IMP榪欑被寮婧愯蔣浠朵篃鑳芥彁渚涗赴瀵岀殑鍥懼艦緙栬緫鑳藉姏錛屼負縐戠爺浜哄憳鑺傜渷鏃墮棿鍜岀簿鍔涖
鐗╃悊緇樺浘鐨勭簿瀵嗕箣浣
鐗╃悊瀛﹀朵滑鍒欏父浣跨敤MATLAB鎴朞rigin榪欐牱鐨勮蔣浠訛紝瀹冧滑鎷ユ湁寮哄ぇ鐨勬暟瀛﹁＄畻鍜屾暟鎹鍙瑙嗗寲鍔熻兘銆傝繖浜涜蔣浠惰兘澶熷府鍔╁壋寤虹簿紜鐨勭墿鐞嗘ā鍨嬪浘錛屼粠綺掑瓙杞ㄨ抗鍒伴噺瀛愬姏瀛︾殑娉㈠嚱鏁幫紝鏃犱竴涓嶅湪鍏跺垪銆傚悓鏃訛紝Adobe鐨凱hotoshop鍜孖llustrator涔熸槸鐗╃悊鍥懼儚鍚庢湡澶勭悊鐨勫緱鍔涘姪鎵嬨
鍖栧︾粯鍥劇殑鑹烘湳涓庣戝
鍖栧﹂嗗煙錛孋hemDraw鍜孧olView鏄鍖栧︾粨鏋勫拰鍙嶅簲鍥劇殑甯哥敤宸ュ叿銆傚畠浠綺劇『鍦版弿緇樺垎瀛愮粨鏋勶紝娓呮櫚灞曠ず鍙嶅簲鏈虹悊銆傚悓鏃訛紝Adobe Illustrator鍜孠eynote涔熶互鍏剁伒媧繪э紝涓哄寲瀛︽紨紺烘枃紼垮炴坊浜嗕笓涓氭劅銆
鎬葷殑鏉ヨ達紝縐戝︾粯鍥句笉浠呴渶瑕佹墡瀹炵殑縐戝︾煡璇嗭紝鏇存槸杞浠舵妧鏈涓庡壋鏂版濈淮鐨勭粨鍚堛傛瘡涓縐嶈蔣浠墮兘鏈夊叾鐙鐗圭殑浼樺娍錛岄夋嫨鍝涓縐嶏紝寰寰鍙栧喅浜庨」鐩闇奼傚拰涓浜哄枩濂姐傛棤璁虹敓鐗┿佺墿鐞嗚繕鏄鍖栧︼紝榪欎簺宸ュ叿閮戒負縐戠爺鎴愭灉鐨勫彲瑙嗗寲鍛堢幇鎻愪緵浜嗗己澶х殑鏀鎾戙
❸ 鎬庝箞鐢ㄩ珮鏂杞浠剁敾鍥懼悜閲忥紵
鎺㈢儲楂樻柉瑙嗗浘錛圙aussView錛変腑鐨勫悜閲忕粯鍒惰壓鏈
鍦ㄦ暟瀛楀寲鍖栧︿笘鐣岄噷錛孏aussView涓烘垜浠鎻愪緵浜嗕竴涓鐩磋備笖寮哄ぇ鐨勫伐鍏鋒潵鐞嗚В鍜屽彲瑙嗗寲鍒嗗瓙緇撴瀯銆傚綋鎴戜滑鎯寵佸湪榪欐捐蔣浠朵腑鐢誨嚭鍚戦噺錛屾棤璁烘槸鎸鍔ㄦā寮忕殑綆澶磋繕鏄鍋舵瀬鏂瑰悜錛岄兘闇瑕侀伒寰涓濂楁竻鏅扮殑姝ラゃ
棣栧厛錛岀『淇濅綘姝ｅ湪浣跨敤鐨勭『瀹炴槸GaussView錛岃岄潪Gaussian杞浠躲備竴鏃︽墦寮浣犵殑璁＄畻緇撴灉錛.out鏂囦歡錛夛紝鐣岄潰鐨勫弸濂界▼搴﹀皢澶ф樉韜鎵嬨傚湪鍔熻兘闈㈡澘鐨凴esults鑿滃崟涓錛屾壘鍒伴偅闅愯棌鐨勫疂鈃忊斺擵ibrations閫夐」銆
褰撲綘鐐瑰嚮榪欎釜閫夐」錛屼竴涓瀵硅瘽妗嗗皢寮瑰嚭錛屾ゆ椂錛屽傛灉鐩鏍囨槸灞曠ず鎸鍔ㄦ柟鍚戱紝浣犻渶瑕佸嬀閫 Show Displacement Vectors銆傝繖涓閫夋嫨灝嗘縺媧誨垎瀛愬湪鐗瑰畾鎸鍔ㄦā寮忎笅鐨勪綅縐葷煝閲忥紝鍙闇杞昏交婊戝姩鍙充晶鐨凷cale婊戝潡錛岄偅浜涚澶寸殑闀垮害鍜屾柟鍚戝氨浼氶殢浣犵殑璋冩暣鑰屽彉鍖栵紝浠誇經鍦ㄨ茶堪鍒嗗瓙鐨勮垶韞堟晠浜嬨
濡傛灉浣犵殑鐩鏍囨槸灞曠ず鍒嗗瓙鐨勫伓鏋佺壒鎬э紝璁板緱鍦ㄥ硅瘽妗嗕腑鍕鵑 Show Dipole Derivative Unit Vectors銆傚悓鏍鳳紝閫氳繃璋冩暣Scale婊戝潡錛屼綘鍙浠ョ簿緇嗗湴鎺у埗鍋舵瀬鏂瑰悜綆澶寸殑闀垮害錛岃╀綘鐨勮嗚夎〃杈炬洿涓虹簿紜銆
姣忎釜綆澶撮兘鏄涓涓縐戝﹁璦鐨勭﹀彿錛屽畠浠鍦℅aussView涓鏃犲０鍦拌茶堪鐫鍒嗗瓙鐨勮繍鍔ㄥ拰鐢佃嵎鍒嗗竷銆傛帉鎻¤繖浜涙妧宸э紝浣犲氨鎺屾彙浜嗗湪楂樻柉瑙嗗浘涓緇樺埗鍚戦噺鐨勯瓟娉曪紝璁╀綘鐨勫垎瀛愪笘鐣屾洿鍔犵敓鍔ㄥ拰瀵屾湁媧炲療鍔涖
璁頒綇錛屾瘡涓姝ユ搷浣滈兘涓庡垎瀛愮殑鍔ㄦ佸拰鎬ц川鎮鎮鐩稿叧錛岀粏蹇冩搷浣滐紝浣犲皢瑙ｉ攣GaussView鍚戦噺緇樺埗鐨勬棤闄愬彲鑳姐