HRID1139922

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID7301

2-Methyltetrahydrofuran

C5H10O

HCID8857

Ethyl acetate

C4H8O2

结构：O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1

HCID60795

Aripiprazole

C23H27Cl2N3O2

HCID12712012

Dibenzylcarbamyl chloride

C15H14ClNO

PRODUCTS

生成物

结构：O=C(OC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1)N(Cc1ccccc1)Cc1ccccc1

HCID56596956

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8734bb5e67c1462082b0f5762505460b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH2:31]([c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1)[N:38]([C:39](=[O:40])[Cl:41])[CH2:42][c:43]1[cH:44][cH:45][cH:46][cH:47][cH:48]1.[CH3:49][CH:50]1[CH2:51][CH2:52][CH2:53][O:54]1.[CH3:55][CH2:56][O:57][C:58](=[O:59])[CH3:60].[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][CH2:12][CH2:13][CH2:14][O:15][c:16]3[cH:17][cH:18][c:19]4[c:25]([cH:26]3)[NH:24][C:22](=[O:23])[CH2:21][CH2:20]4)[CH2:27][CH2:28]2)[c:29]1[Cl:30].[OH2:61]>>[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][CH2:12][CH2:13][CH2:14][O:15][c:16]3[cH:17][cH:18][c:19]4[c:25]([cH:26]3)[N:24]=[C:22]([O:23][C:39]([N:38]([CH2:31][c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[CH2:42][c:43]3[cH:44][cH:45][cH:46][cH:47][cH:48]3)=[O:40])[CH2:21][CH2:20]4)[CH2:27][CH2:28]2)[c:29]1[Cl:30]