Ethanol → 6-{4-[4-(5-chloro-1H-indole-2-sulphonyl)-piperazine-1-carbonyl]-phenyl}-2-(2-dimethylamino-ethyl)-2H-pyridazin-3-one

HRID 2132711

反応式

HRID 2132711 の反応式
[C:14](=[O:15])([O-:16])[O-:17].[CH2:50]([OH:51])[CH3:52].[CH3:54][O:55][CH2:56][CH2:57][O:58][CH3:59].[Cl:1][c:2]1[cH:3][cH:4][c:5](=[O:13])[n:6]([CH2:8][CH2:9][N:10]([CH3:11])[CH3:12])[n:7]1.[Cl:20][c:21]1[cH:22][c:23]2[cH:24][c:25]([S:30](=[O:31])(=[O:32])[N:33]3[CH2:34][CH2:35][N:36]([C:39](=[O:40])[c:41]4[cH:42][cH:43][c:44]([B:47]([OH:48])[OH:49])[cH:45][cH:46]4)[CH2:37][CH2:38]3)[nH:26][c:27]2[cH:28][cH:29]1.[Cs+:18].[Cs+:19].[OH2:53]>>[c:2]1(-[c:44]2[cH:43][cH:42][c:41]([C:39]([N:36]3[CH2:35][CH2:34][N:33]([S:30]([c:25]4[cH:24][c:23]5[cH:22][c:21]([Cl:20])[cH:29][cH:28][c:27]5[nH:26]4)(=[O:31])=[O:32])[CH2:38][CH2:37]3)=[O:40])[cH:46][cH:45]2)[cH:3][cH:4][c:5](=[O:13])[n:6]([CH2:8][CH2:9][N:10]([CH3:11])[CH3:12])[n:7]1

参加物

8

反応物 7

HCID 702EthanolHCID 962WaterHCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 104967Cesium cation2 回HCID 693065836-Chloro-2-(2-(dimethylamino)ethyl)pyridazin-3(2H)-oneHCID 693073894-({4-[(5-chloro-1H-indol-2-yl)sulphonyl]piperazin-1-yl}carbonyl)phenyl boronic acid

生成物 1

HCID 113765326-{4-[4-(5-chloro-1H-indole-2-sulphonyl)-piperazine-1-carbonyl]-phenyl}-2-(2-dimethylamino-ethyl)-2H-pyridazin-3-one

出典と根拠

ORDレコード
ord-195b7c832b304eddb08f02334186e6ec
出典データセット
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

関連ノート

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