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Sodium Ion → 5-ethoxycarbonylmethylidene-7-chloro-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine

HRID 1557467
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반응식

HRID 1557467 반응식
[CH2:3]([O:4][P:5]([O:6][CH2:7][CH3:8])(=[O:9])[CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16])[CH3:10].[H-:1].[Na+:2].[O:17]=[C:18]1[CH2:19][CH2:20][CH2:21][N:22]([C:30]([c:31]2[c:32]([CH3:47])[cH:33][c:34]([NH:37][C:38]([c:39]3[c:40]([CH3:45])[cH:41][cH:42][cH:43][cH:44]3)=[O:46])[cH:35][cH:36]2)=[O:48])[c:23]2[c:24]1[cH:25][c:26]([Cl:29])[cH:27][cH:28]2.[O:49]1[CH2:50][CH2:51][CH2:52][CH2:53]1>>[CH:11]([C:12](=[O:13])[O:14][CH2:15][CH3:16])=[C:18]1[CH2:19][CH2:20][CH2:21][N:22]([C:30]([c:31]2[c:32]([CH3:47])[cH:33][c:34]([NH:37][C:38]([c:39]3[c:40]([CH3:45])[cH:41][cH:42][cH:43][cH:44]3)=[O:46])[cH:35][cH:36]2)=[O:48])[c:23]2[c:24]1[cH:25][c:26]([Cl:29])[cH:27][cH:28]2
참가 물질출처 및 근거반응 노트

참가 물질

6

반응물 5

HCID 923Sodium IonHCID 8028TetrahydrofuranHCID 13345Triethyl phosphonoacetateHCID 166653HydrideHCID 113628435-Dehydro Tolvaptan

생성물 1

HCID 542377055-ethoxycarbonylmethylidene-7-chloro-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine

출처 및 근거

ORD 기록
ord-b39a51c74018400ebbf9eee275538ee7
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI
10.1039/C8SC04228D

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