HRID2322670

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID3283

Diethyl Ether

C4H10O

HCID3776

Isopropanol

C3H8O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

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

HCID59452590

未命名化合物

HCID59452757

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C2CCN(CCF)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59452850

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-95458bac6b574ac9986e54fb4e354119
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:66][CH2:67][O:68][CH2:69][CH3:70].[CH:71]([OH:72])([CH3:73])[CH3:74].[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.[F:36][CH2:37][CH2:38][N:39]1[CH2:40][CH2:41][CH:42]([c:45]2[cH:46][c:47]([O:52][CH3:53])[c:48]([NH2:49])[cH:50][cH:51]2)[CH2:43][CH2:44]1.[OH2:54].[c:55]1([CH3:56])[cH:57][cH:58][c:59]([S:60]([OH:61])(=[O:62])=[O:63])[cH:64][cH:65]1>>[c:2]1([NH:49][c:48]2[c:47]([O:52][CH3:53])[cH:46][c:45]([CH:42]3[CH2:41][CH2:40][N:39]([CH2:38][CH2:37][F:36])[CH2:44][CH2:43]3)[cH:51][cH:50]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