Bicarbonate Ion → 2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

HRID 205114

반응식

HRID 205114 반응식
[C:54]([O:55][BH-:56]([O:57][C:58](=[O:59])[CH3:60])[O:61][C:62](=[O:63])[CH3:64])(=[O:65])[CH3:66].[CH2:73]([Cl:74])[Cl:75].[CH3:1][C:2]1([CH2:13][O:14][c:15]2[cH:16][cH:17][c:18]([N:21]3[CH2:22][CH2:23][N:24]([C:27]([O:28][C:29]([CH3:30])([CH3:31])[CH3:32])=[O:33])[CH2:25][CH2:26]3)[cH:19][cH:20]2)[CH2:3][n:4]2[c:5]([n:7][c:8]([N+:10](=[O:11])[O-:12])[cH:9]2)[O:6]1.[F:41][C:42]([O:43][c:44]1[cH:45][cH:46][c:47]([CH:48]=[O:49])[cH:50][cH:51]1)([F:52])[F:53].[Na+:67].[Na+:68].[OH:34][C:35]([C:36]([F:37])([F:38])[F:39])=[O:40].[OH:69][C:70](=[O:71])[O-:72]>>[CH3:1][C:2]1([CH2:13][O:14][c:15]2[cH:16][cH:17][c:18]([N:21]3[CH2:22][CH2:23][N:24]([CH2:27][c:47]4[cH:46][cH:45][c:44]([O:43][C:42]([F:41])([F:52])[F:53])[cH:51][cH:50]4)[CH2:25][CH2:26]3)[cH:19][cH:20]2)[CH2:3][n:4]2[c:5]([n:7][c:8]([N+:10](=[O:11])[O-:12])[cH:9]2)[O:6]1

참가 물질

8

반응물 7

HCID 769Bicarbonate IonHCID 923Sodium ion2회HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 69573p-(Trifluoromethoxy)benzaldehydeHCID 2724942TriacetoxyborohydrideHCID 23081090Tert-butyl 4-[4-(2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b]oxazol-2-ylmethoxy)phenyl]piperazine-1-carboxylate

생성물 1

HCID 100757722-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

출처 및 근거

ORD 기록
ord-26260cd04bfc467a88352cceb18de8e8
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

연결된 노트

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