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Hydrochloric Acid → 2-methyl-N-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamic acid tert-butyl ester

HRID 206535
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HRID 206535 반응식
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH:7]([C:8](=[O:9])[OH:10])[CH3:11])=[O:12].[CH2:62]1[O:63][CH2:64][CH2:65][CH2:66]1.[CH3:51][N:52]([CH3:53])[CH2:54][CH2:55][CH2:56][N:57]=[C:58]=[N:59][CH2:60][CH3:61].[CH:41]([N:42]([CH:43]([CH3:44])[CH3:45])[CH2:46][CH3:47])([CH3:48])[CH3:49].[ClH:50].[NH2:13][CH:14]1[c:15]2[c:16]([cH:27][cH:28][cH:29][cH:30]2)-[c:17]2[c:18]([cH:23][cH:24][cH:25][cH:26]2)[N:19]([CH3:22])[C:20]1=[O:21].[OH:31][c:32]1[c:33]2[n:34][n:35][nH:36][c:37]2[cH:38][cH:39][cH:40]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH:7]([C:8](=[O:10])[NH:13][CH:14]1[c:15]2[c:16]([cH:27][cH:28][cH:29][cH:30]2)-[c:17]2[c:18]([cH:23][cH:24][cH:25][cH:26]2)[N:19]([CH3:22])[C:20]1=[O:21])[CH3:11])=[O:12]
참가 물질출처 및 근거반응 노트

참가 물질

8

반응물 7

HCID 313Hydrochloric AcidHCID 8028TetrahydrofuranHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 81531DiisopropylethylamineHCID 101986267-Amino-5-methyl-5H-dibenzo[b,d]azepin-6(7H)-oneHCID 178517023-(Tert-butoxy)-2-methyl-3-oxopropanoic acidHCID 178418300
HCID 178418300, 화합물

생성물 1

HCID 690397662-methyl-N-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamic acid tert-butyl ester

출처 및 근거

ORD 기록
ord-b8844d4debea4de99e5b01c28ff9ee6a
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI
10.1039/C8SC04228D

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