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Acetate → 4-cyano-3-(2'-cyano-biphenyl-4-yl)-1-methyl-5-trifluoromethyl-1H-pyrrole-2-carboxylic acid ethyl ester

HRID 136563
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HRID 136563 반응식
[C:1](#[N:2])[c:3]1[c:4](-[c:18]2[cH:19][cH:20][c:21]([O:24][S:25]([C:26]([F:27])([F:28])[F:29])(=[O:30])=[O:31])[cH:22][cH:23]2)[c:5]([C:13](=[O:14])[O:15][CH2:16][CH3:17])[n:6]([CH3:12])[c:7]1[C:8]([F:9])([F:10])[F:11].[C:32](#[N:33])[c:34]1[c:35]([B:40]([OH:41])[OH:42])[cH:36][cH:37][cH:38][cH:39]1.[K+:71].[K+:72].[K+:73].[O-:75][C:76]([CH3:77])=[O:78].[O-:79][C:80]([CH3:81])=[O:82].[O:83]1[CH2:84][CH2:85][O:86][CH2:87][CH2:88]1.[P:66]([O-:67])([O-:68])([O-:69])=[O:70].[Pd+2:74].[c:43]1([O:44][P:45]([O:46][c:47]2[cH:48][cH:49][cH:50][cH:51][cH:52]2)([O:53][c:54]2[cH:55][cH:56][cH:57][cH:58][cH:59]2)=[O:60])[cH:61][cH:62][cH:63][cH:64][cH:65]1>>[C:1](#[N:2])[c:3]1[c:4](-[c:18]2[cH:19][cH:20][c:21](-[c:35]3[c:34]([C:32]#[N:33])[cH:39][cH:38][cH:37][cH:36]3)[cH:22][cH:23]2)[c:5]([C:13](=[O:14])[O:15][CH2:16][CH3:17])[n:6]([CH3:12])[c:7]1[C:8]([F:9])([F:10])[F:11]
참가 물질출처 및 근거반응 노트

참가 물질

9

반응물 8

HCID 175Acetate2회HCID 813Potassium Cation3회HCID 1061PhosphateHCID 8289Triphenyl PhosphateHCID 312751,4-DioxaneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27346102-Cyanophenylboronic acid
HCID 86611446Ethyl 4-cyano-1-methyl-5-(trifluoromethyl)-3-{4-[(trifluoromethyl)sulfonyloxy]phenyl}pyrrole-2-carboxylate

생성물 1

HCID 690203034-cyano-3-(2'-cyano-biphenyl-4-yl)-1-methyl-5-trifluoromethyl-1H-pyrrole-2-carboxylic acid ethyl ester

출처 및 근거

ORD 기록
ord-2ed5001a533e42f8ab08bfb49a603599
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI
10.1039/C8SC04228D

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