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Formic Acid → [3-(4-formyloxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

HRID 140609
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HRID 140609 반응식
[CH3:1][C:2](=[O:3])[O:4][C:5](=[O:6])[CH3:7].[CH:8]([OH:9])=[O:10].[Cl:57][CH2:58][Cl:59].[O:11]=[C:12]1[NH:13][c:14]2[c:15]([cH:53][cH:54][cH:55][cH:56]2)[CH2:16][CH2:17][N:18]1[CH:19]1[CH2:20][CH2:21][N:22]([C:25](=[O:26])[O:27][CH:28]([C:29](=[O:30])[N:31]2[CH2:32][CH2:33][CH:34]([N:37]3[CH2:38][CH2:39][O:40][CH2:41][CH2:42]3)[CH2:35][CH2:36]2)[CH2:43][c:44]2[cH:45][c:46]([CH3:52])[c:47]([OH:51])[c:48]([CH3:50])[cH:49]2)[CH2:23][CH2:24]1>>[CH:2](=[O:3])[O:51][c:47]1[c:46]([CH3:52])[cH:45][c:44]([CH2:43][CH:28]([O:27][C:25]([N:22]2[CH2:21][CH2:20][CH:19]([N:18]3[C:12](=[O:11])[NH:13][c:14]4[c:15]([cH:53][cH:54][cH:55][cH:56]4)[CH2:16][CH2:17]3)[CH2:24][CH2:23]2)=[O:26])[C:29](=[O:30])[N:31]2[CH2:32][CH2:33][CH:34]([N:37]3[CH2:38][CH2:39][O:40][CH2:41][CH2:42]3)[CH2:35][CH2:36]2)[cH:49][c:48]1[CH3:50]
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반응물 4

HCID 284Formic AcidHCID 6344DichloromethaneHCID 7918Acetic AnhydrideHCID 67274055[3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

생성물 1

HCID 87333176[3-(4-formyloxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

출처 및 근거

ORD 기록
ord-71d069b3e53042afabd460e5f6a4b642
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI
10.1039/C8SC04228D

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