Potassium Cation → 5-Chloro-2-(4-{3-[7-(1-hydroxy-1-methyl-ethyl)-11H-10-oxa-1-azadibenzo[a,d]cyclohepten-5-ylidene]-propyl}-piperazin-1-yl)-benzonitrile

HRID 116869

反応式

HRID 116869 の反応式
[Br:26][CH2:27][CH2:28][CH:29]=[C:30]1[c:31]2[c:32]([cH:41][cH:42][c:43]([C:45]([CH3:46])([CH3:47])[OH:48])[cH:44]2)[O:33][CH2:34][c:35]2[c:36]1[cH:37][cH:38][cH:39][n:40]2.[CH:49]([OH:50])([CH3:51])[CH3:52].[Cl:1][c:2]1[cH:3][cH:4][c:5]([N:10]2[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]2)[c:6]([C:7]#[N:8])[cH:9]1.[I-:25].[K+:24].[n:16]1[c:17]([CH3:18])[cH:19][cH:20][cH:21][c:22]1[CH3:23]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([N:10]2[CH2:11][CH2:12][N:13]([CH2:27][CH2:28][CH:29]=[C:30]3[c:31]4[c:32]([cH:41][cH:42][c:43]([C:45]([CH3:46])([CH3:47])[OH:48])[cH:44]4)[O:33][CH2:34][c:35]4[c:36]3[cH:37][cH:38][cH:39][n:40]4)[CH2:14][CH2:15]2)[c:6]([C:7]#[N:8])[cH:9]1

参加物

7

反応物 6

HCID 813Potassium CationHCID 3776IsopropanolHCID 79372,6-LutidineHCID 30165Iodide IonHCID 193671275-Chloro-2-(piperazin-1-yl)benzonitrileHCID 666859992-[5-(3-Bromo-propylidene)-5,1 1-dihydro-10-oxa-1-aza-dibenzo[a,d]cyclohepten-7-yl]-propan-2-ol

生成物 1

HCID 667579535-Chloro-2-(4-{3-[7-(1-hydroxy-1-methyl-ethyl)-11H-10-oxa-1-azadibenzo[a,d]cyclohepten-5-ylidene]-propyl}-piperazin-1-yl)-benzonitrile

出典と根拠

ORDレコード
ord-30f67f220a7e49c49034861c797aa5b1
出典データセット
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

関連ノート

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