HRID1540785

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID6409

2,2,2-Trifluoroethanol

C2H3F3O

HCID8058

n-Hexane

C6H14

HCID31275

1,4-Dioxane

C4H8O2

HCID3826051

未命名化合物

HCID59452785

未命名化合物

结构：O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)c1

HCID59452969

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59452822

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b5fee5c1adcd4a4f92c27d9eedc7d15c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH2:34]([CH3:35])[O:36][c:37]1[c:38]([NH2:52])[cH:39][cH:40][c:41]([N:43]2[CH2:44][CH2:45][N:46]([CH:49]([CH3:50])[CH3:51])[CH2:47][CH2:48]2)[cH:42]1.[CH3:60][O-:61].[CH3:69][OH:70].[CH3:74][CH2:75][CH2:76][CH2:77][CH2:78][CH3:79].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]4[c:24]([F:30])[cH:25][cH:26][cH:27][c:28]4[F:29])[cH:31][cH:32][cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1.[Cl:71][CH2:72][Cl:73].[ClH:53].[Na+:62].[O:54]1[CH2:55][CH2:56][O:57][CH2:58][CH2:59]1.[OH:63][CH2:64][C:65]([F:66])([F:67])[F:68]>>[c:2]1([NH:52][c:38]2[c:37]([O:36][CH2:34][CH3:35])[cH:42][c:41]([N:43]3[CH2:44][CH2:45][N:46]([CH:49]([CH3:50])[CH3:51])[CH2:47][CH2:48]3)[cH:40][cH:39]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]4[c:24]([F:30])[cH:25][cH:26][cH:27][c:28]4[F:29])[cH:31][cH:32][cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1