(2-Methoxyphenyl)boric acid → 6-[3,5-Bis(trifluoromethyl)benzyl]-5,6,7,8,9,10-hexahydro-4-(2-methoxyphenyl)-2-(methylthio)-5-oxopyrimido[4,5-b][1,5]diazocine

반응식

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

참가 물질

반응물 2

HCID 21940032(2-Methoxyphenyl)boric acid

HCID 220535996-[3,5-Bis(trifluoromethyl)benzyl]-4-chloro-5,6,7,8,9,10-hexahydro-2-(methylthio)-5-oxopyrimido[4,5-b][1,5]diazocine

생성물 1

HCID 220535636-[3,5-Bis(trifluoromethyl)benzyl]-5,6,7,8,9,10-hexahydro-4-(2-methoxyphenyl)-2-(methylthio)-5-oxopyrimido[4,5-b][1,5]diazocine

출처 및 근거

ORD 기록: ord-b790e1a5a3c24e03bf943ed8d13563c4
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D

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