Trifluoroacetic acid → 2-[8-(Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-{3-[4-(4-methyl-piperazin-1-yl)-phenoxy]-propyl}-thiazole-4-carboxylic acid

HRID 2131752

반응식

HRID 2131752 반응식
[CH3:55][N:56]1[CH2:57][CH2:58][N:59]([c:62]2[cH:63][cH:64][c:65]([OH:66])[cH:67][cH:68]2)[CH2:60][CH2:61]1.[F:1][C:2]([F:3])([F:4])[C:5]([OH:6])=[O:7].[s:8]1[c:9]([NH:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][cH:23][c:24]3[c:29]2[CH2:28][N:27]([c:30]2[s:31][c:32]([CH2:38][CH2:39][CH2:40][O:41][c:42]4[cH:43][cH:44][c:45](-[c:48]5[c:49]([C:50]#[N:51])[cH:52][s:53][cH:54]5)[cH:46][cH:47]4)[c:33]([C:35](=[O:36])[OH:37])[n:34]2)[CH2:26][CH2:25]3)[n:10][c:11]2[c:12]1[cH:13][cH:14][cH:15][cH:16]2>>[s:8]1[c:9]([NH:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][cH:23][c:24]3[c:29]2[CH2:28][N:27]([c:30]2[s:31][c:32]([CH2:38][CH2:39][CH2:40][O:41][c:42]4[cH:43][cH:44][c:45]([N:59]5[CH2:58][CH2:57][N:56]([CH3:55])[CH2:61][CH2:60]5)[cH:46][cH:47]4)[c:33]([C:35](=[O:36])[OH:37])[n:34]2)[CH2:26][CH2:25]3)[n:10][c:11]2[c:12]1[cH:13][cH:14][cH:15][cH:16]2

참가 물질

4

반응물 3

HCID 6422Trifluoroacetic acidHCID 116224864-(4-Methyl-1-piperazinyl)phenolHCID 468362452-[8-(Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-{3-[4-(4-cyano-thiophen-3-yl)-phenoxy]-propyl]-thiazole-4-carboxylic acid

생성물 1

HCID 594476302-[8-(Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-{3-[4-(4-methyl-piperazin-1-yl)-phenoxy]-propyl}-thiazole-4-carboxylic acid

출처 및 근거

ORD 기록
ord-ea40f859811647849223f7af9605cd7e
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

연결된 노트

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