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Dichloromethane → 4-[4-(7,8-Dihydro-6H-5-oxa-9-aza-benzocycloheptene-9-carbonyl)-2-methyl-phenyl]-1-[4-(3,3-dimethyl-butyl)-piperazin-1-yl]-butan-1-one

HRID 190131
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반응식

HRID 190131 반응식
[CH3:1][C:2]([CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([C:11]([CH2:12][CH2:13][CH2:14][c:15]2[c:16]([CH3:24])[cH:17][c:18]([C:19](=[O:20])[OH:21])[cH:22][cH:23]2)=[O:25])[CH2:9][CH2:10]1)([CH3:26])[CH3:27].[CH3:48][N:49]([c:50]1[cH:51][cH:52][n:53][cH:54][cH:55]1)[CH3:56].[CH:39]([N:40]([CH2:41][CH3:42])[CH:43]([CH3:44])[CH3:45])([CH3:46])[CH3:47].[Cl:57][CH2:58][Cl:59].[cH:28]1[cH:29][cH:30][cH:31][c:32]2[c:33]1[NH:34][CH2:35][CH2:36][CH2:37][O:38]2>>[CH3:1][C:2]([CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([C:11]([CH2:12][CH2:13][CH2:14][c:15]2[c:16]([CH3:24])[cH:17][c:18]([C:19](=[O:21])[N:34]3[c:33]4[cH:28][cH:29][cH:30][cH:31][c:32]4[O:38][CH2:37][CH2:36][CH2:35]3)[cH:22][cH:23]2)=[O:25])[CH2:9][CH2:10]1)([CH3:26])[CH3:27]
참가 물질출처 및 근거반응 노트

참가 물질

6

반응물 5

HCID 6344DichloromethaneHCID 142844-(Dimethylamino)pyridineHCID 81531DiisopropylethylamineHCID 5777522,3,4,5-Tetrahydro-1,5-benzoxazepineHCID 575552274-{4-[4-(3,3-Dimethyl-butyl)-piperazin-1-yl]-4-oxo-butyl}-3-methyl-benzoic Acid

생성물 1

HCID 57555261
4-[4-(7,8-Dihydro-6H-5-oxa-9-aza-benzocycloheptene-9-carbonyl)-2-methyl-phenyl]-1-[4-(3,3-dimethyl-butyl)-piperazin-1-yl]-butan-1-one

출처 및 근거

ORD 기록
ord-9f4c38fbc98841b593462b001dc09711
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI
10.1039/C8SC04228D

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