HRID320248

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID222

Ammonia gas

H3N

HCID887

Methanol

CH4O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6344

Dichloromethane

CH2Cl2

HCID185647

1,1,2-Trifluoroethan-1-ol

C2H3F3O

结构：COc1ccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)cc1C(=O)Nc1c(F)cccc1F

HCID59452590

未命名化合物

HCID59452820

未命名化合物

PRODUCTS

生成物

结构：COCCN1CCN(c2cc(OC)c(Nc3nccc(-c4c(-c5ccc(OC)c(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C)CC1

HCID59452958

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-88ed8d2d5ab945849eeddd40f885f003
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:36][c:37]1[c:38]([N:46]2[CH2:47][CH2:48][N:49]([CH2:52][CH2:53][O:54][CH3:55])[CH2:50][CH2:51]2)[cH:39][c:40]([O:44][CH3:45])[c:41]([NH2:42])[cH:43]1.[CH3:74][OH:75].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][cH:19][c:20]([O:34][CH3:35])[c:21]([C:22](=[O:23])[NH:24][c:25]4[c:26]([F:32])[cH:27][cH:28][cH:29][c:30]4[F:31])[cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1.[Cl:76][CH2:77][Cl:78].[F:67][CH2:68][C:69]([F:70])([F:71])[OH:72].[NH3:73].[c:56]1([CH3:57])[cH:58][cH:59][c:60]([S:61]([OH:62])(=[O:63])=[O:64])[cH:65][cH:66]1>>[c:2]1([NH:42][c:41]2[c:40]([O:44][CH3:45])[cH:39][c:38]([N:46]3[CH2:47][CH2:48][N:49]([CH2:52][CH2:53][O:54][CH3:55])[CH2:50][CH2:51]3)[c:37]([CH3:36])[cH:43]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][cH:19][c:20]([O:34][CH3:35])[c:21]([C:22](=[O:23])[NH:24][c:25]4[c:26]([F:32])[cH:27][cH:28][cH:29][c:30]4[F:31])[cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1