Trifluoroacetic acid → (2-{2-[(4-{[(Benzylamino)carbonyl]amino}benzyl)amino]-2-oxoethyl}-1-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)acetic Acid

반응식

[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[NH:8][C:9](=[O:10])[NH:11][c:12]1[cH:13][cH:14][c:15]([CH2:16][NH:17][C:18]([CH2:19][N:20]2[C:21](=[O:39])[c:22]3[c:23]([cH:35][cH:36][cH:37][cH:38]3)[CH:24]([CH2:27][C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[CH2:25][CH2:26]2)=[O:40])[cH:41][cH:42]1.[OH:43][C:44]([C:45]([F:46])([F:47])[F:48])=[O:49]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[NH:8][C:9](=[O:10])[NH:11][c:12]1[cH:13][cH:14][c:15]([CH2:16][NH:17][C:18]([CH2:19][N:20]2[C:21](=[O:39])[c:22]3[c:23]([cH:35][cH:36][cH:37][cH:38]3)[CH:24]([CH2:27][C:28](=[O:29])[OH:30])[CH2:25][CH2:26]2)=[O:40])[cH:41][cH:42]1

참가 물질

반응물 2

HCID 6422Trifluoroacetic acid

HCID 86591657tert-Butyl (2-{2-[(4-{[(benzylamino)carbonyl]amino}benzyl)-amino]-2-oxoethyl}-1-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)acetate

생성물 1

HCID 69429177(2-{2-[(4-{[(Benzylamino)carbonyl]amino}benzyl)amino]-2-oxoethyl}-1-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)acetic Acid

출처 및 근거

ORD 기록: ord-65b9488878454ddc81b900771f1f2159
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D

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