Methanol → 5-(3,5-Bis-trifluoromethyl-benzylamino)-8-chloro-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid tert-butyl ester

HRID 157770

반응식

HRID 157770 반응식
[BH4-:37].[C:17]([CH3:18])([CH3:19])([CH3:20])[O:21][C:22](=[O:23])[N:24]1[c:25]2[c:26]([cH:32][cH:33][c:34]([Cl:36])[cH:35]2)[C:27](=[O:31])[CH2:28][CH2:29][CH2:30]1.[CH3:39][OH:40].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH3:47].[CH3:48][CH:49]([CH3:50])[O-:51].[CH3:53][CH:54]([CH3:55])[O-:56].[CH3:57][CH:58]([CH3:59])[O-:60].[CH3:61][CH:62]([CH3:63])[O-:64].[F:1][C:2]([c:3]1[cH:4][c:5]([CH2:6][NH2:7])[cH:8][c:9]([C:11]([F:12])([F:13])[F:14])[cH:10]1)([F:15])[F:16].[Na+:38].[OH2:41].[Ti+4:52]>>[F:1][C:2]([c:3]1[cH:4][c:5]([CH2:6][NH:7][CH:27]2[c:26]3[c:25]([cH:35][c:34]([Cl:36])[cH:33][cH:32]3)[N:24]([C:22]([O:21][C:17]([CH3:18])([CH3:19])[CH3:20])=[O:23])[CH2:30][CH2:29][CH2:28]2)[cH:8][c:9]([C:11]([F:12])([F:13])[F:14])[cH:10]1)([F:15])[F:16]

참가 물질

10

반응물 9

HCID 887MethanolHCID 923Sodium ionHCID 962WaterHCID 8857Ethyl AcetateHCID 28123BorohydrideHCID 114942Titanium cation (4+)HCID 5210993,5-Bis(trifluoromethyl)benzylamineHCID 3260420Isopropanolate4회HCID 68678967tert-Butyl 8-chloro-5-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carboxylate

생성물 1

HCID 866160825-(3,5-Bis-trifluoromethyl-benzylamino)-8-chloro-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid tert-butyl ester

출처 및 근거

ORD 기록
ord-c7579bab80974d6fb179f4adb17ef6cf
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

연결된 노트

불러오는 중…