HRID149451

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID14284

N,N-Dimethylpyridin-4-amine

C7H10N2

HCID204484

Propylphosphonic acid

C3H9O3P

HCID936738

4-(4-ethylpiperazin-1-yl)aniline

C12H19N3

结构：COc1cc(OC)c(Cl)c(-c2ccc(C(=O)O)c3nccnc23)c1Cl

HCID59292838

未命名化合物

PRODUCTS

生成物

结构：CCN1CCN(c2ccc(NC(=O)c3ccc(-c4c(Cl)c(OC)cc(OC)c4Cl)c4nccnc34)cc2)CC1

HCID44513528

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-40b92f91f3304f48bc599ece0e0f1fe9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:1]([P:2]([OH:3])([OH:4])=[O:5])[CH2:6][CH3:7].[CH2:33]([CH3:34])[N:35]1[CH2:36][CH2:37][N:38]([c:41]2[cH:42][cH:43][c:44]([NH2:45])[cH:46][cH:47]2)[CH2:39][CH2:40]1.[CH3:48][CH2:49][N:50]([CH2:51][CH3:52])[CH2:53][CH3:54].[CH3:55][N:56]([c:57]1[cH:58][cH:59][n:60][cH:61][cH:62]1)[CH3:63].[CH3:69][CH2:70][O:71][C:72]([CH3:73])=[O:74].[Cl:8][c:9]1[c:10](-[c:20]2[cH:21][cH:22][c:23]([C:30](=[O:31])[OH:32])[c:24]3[n:25][cH:26][cH:27][n:28][c:29]23)[c:11]([Cl:19])[c:12]([O:17][CH3:18])[cH:13][c:14]1[O:15][CH3:16].[O:64]=[CH:65][N:66]([CH3:67])[CH3:68].[OH2:75]>>[Cl:8][c:9]1[c:10](-[c:20]2[cH:21][cH:22][c:23]([C:30](=[O:32])[NH:45][c:44]3[cH:43][cH:42][c:41]([N:38]4[CH2:37][CH2:36][N:35]([CH2:33][CH3:34])[CH2:40][CH2:39]4)[cH:47][cH:46]3)[c:24]3[n:25][cH:26][cH:27][n:28][c:29]23)[c:11]([Cl:19])[c:12]([O:17][CH3:18])[cH:13][c:14]1[O:15][CH3:16]