HRID2156425

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

结构：COc1ccc(-c2nc3cc(F)ccn3c2-c2ccnc(Cl)n2)cc1C(=O)Nc1c(F)cccc1F

HCID59452908

未命名化合物

HCID59712087

未命名化合物

PRODUCTS

生成物

结构：COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3cc(F)ccn23)n1

HCID59452936

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fe6949a41c4a4a34a7a25e7dfd71fd32
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH3:65][O-:66].[CH3:74][OH:75].[CH3:79][CH2:80][CH2:81][CH2:82][CH2:83][CH3:84].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:18]3[cH:19][cH:20][c:21]([O:35][CH3:36])[c:22]([C:23](=[O:24])[NH:25][c:26]4[c:27]([F:33])[cH:28][cH:29][cH:30][c:31]4[F:32])[cH:34]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][c:15]([F:17])[cH:16]3)[n:7]1.[Cl:76][CH2:77][Cl:78].[ClH:58].[N:37]1([CH:43]2[CH2:44][CH2:45][N:46]([c:49]3[cH:50][c:51]([O:56][CH3:57])[c:52]([NH2:53])[cH:54][cH:55]3)[CH2:47][CH2:48]2)[CH2:38][CH2:39][CH2:40][CH2:41][CH2:42]1.[Na+:67].[O:59]1[CH2:60][CH2:61][O:62][CH2:63][CH2:64]1.[OH:68][CH2:69][C:70]([F:71])([F:72])[F:73]>>[c:2]1([NH:53][c:52]2[c:51]([O:56][CH3:57])[cH:50][c:49]([N:46]3[CH2:45][CH2:44][CH:43]([N:37]4[CH2:38][CH2:39][CH2:40][CH2:41][CH2:42]4)[CH2:48][CH2:47]3)[cH:55][cH:54]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:18]3[cH:19][cH:20][c:21]([O:35][CH3:36])[c:22]([C:23](=[O:24])[NH:25][c:26]4[c:27]([F:33])[cH:28][cH:29][cH:30][c:31]4[F:32])[cH:34]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][c:15]([F:17])[cH:16]3)[n:7]1