HRID171525

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6344

Dichloromethane

CH2Cl2

HCID6409

2,2,2-Trifluoroethanol

C2H3F3O

HCID8058

n-Hexane

C6H14

HCID3826051

未命名化合物

结构：O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3cc(C(F)(F)F)ccn3c2-c2ccnc(Cl)n2)c1

HCID59452898

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(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3cc(C(F)(F)F)ccn23)n1

HCID59452959

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0533ef34585247e7a8d676f7c9e8acf5
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

[CH3:71][O-:72].[CH3:80][OH:81].[CH3:85][CH2:86][CH2:87][CH2:88][CH2:89][CH3:90].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:21]3[cH:22][c:23]([C:24](=[O:25])[NH:26][c:27]4[c:28]([F:34])[cH:29][cH:30][cH:31][c:32]4[F:33])[cH:35][cH:36][cH:37]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][c:15]([C:17]([F:18])([F:19])[F:20])[cH:16]3)[n:7]1.[Cl:82][CH2:83][Cl:84].[N:38]1([CH:44]2[CH2:45][CH2:46][N:47]([c:50]3[cH:51][c:52]([O:57][CH3:58])[c:53]([NH2:54])[cH:55][cH:56]3)[CH2:48][CH2:49]2)[CH2:39][CH2:40][CH2:41][CH2:42][CH2:43]1.[Na+:73].[OH2:59].[OH:74][CH2:75][C:76]([F:77])([F:78])[F:79].[c:60]1([CH3:61])[cH:62][cH:63][c:64]([S:65]([OH:66])(=[O:67])=[O:68])[cH:69][cH:70]1>>[c:2]1([NH:54][c:53]2[c:52]([O:57][CH3:58])[cH:51][c:50]([N:47]3[CH2:46][CH2:45][CH:44]([N:38]4[CH2:39][CH2:40][CH2:41][CH2:42][CH2:43]4)[CH2:49][CH2:48]3)[cH:56][cH:55]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:21]3[cH:22][c:23]([C:24](=[O:25])[NH:26][c:27]4[c:28]([F:34])[cH:29][cH:30][cH:31][c:32]4[F:33])[cH:35][cH:36][cH:37]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][c:15]([C:17]([F:18])([F:19])[F:20])[cH:16]3)[n:7]1