HRID196340

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

HCID66649768

未命名化合物

PRODUCTS

生成物

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

HCID59452797

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5126f60bcf7d48d2bbc47c7af896a437
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH3:37][O:38][c:39]1[c:40]([NH2:41])[cH:42][cH:43][c:44]([N:46]2[CH2:47][CH2:48][CH:49]([CH2:52][CH2:53][S:54](=[O:55])(=[O:56])[CH3:57])[CH2:50][CH2:51]2)[cH:45]1.[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].[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:41][c:40]2[c:39]([O:38][CH3:37])[cH:45][c:44]([N:46]3[CH2:47][CH2:48][CH:49]([CH2:52][CH2:53][S:54](=[O:55])(=[O:56])[CH3:57])[CH2:50][CH2:51]3)[cH:43][cH:42]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