HRID2344633

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID59596421

未命名化合物

结构：O=C(Nc1ccc(CN2CCCC2)c(C(F)(F)F)c1)Oc1ccccc1

HCID67530371

未命名化合物

PRODUCTS

生成物

结构：Nc1cc(Oc2ccc3c(c2)CCCN3C(=O)Nc2ccc(CN3CCCC3)c(C(F)(F)F)c2)ncn1

HCID59596379

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0bdc84bc383b4ea3934da0f6b0ac5180
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

[CH3:55][S:56]([CH3:57])=[O:58].[CH3:59][CH2:60][O:61][C:62]([CH3:63])=[O:64].[CH:45]([N:46]([CH:47]([CH3:48])[CH3:49])[CH2:50][CH3:51])([CH3:52])[CH3:53].[NH2:1][c:2]1[cH:3][c:4]([O:8][c:9]2[cH:10][c:11]3[c:16]([cH:17][cH:18]2)[NH:15][CH2:14][CH2:13][CH2:12]3)[n:5][cH:6][n:7]1.[OH2:54].[c:19]1([O:25][C:26](=[O:20])[NH:27][c:28]2[cH:29][c:30]([C:40]([F:41])([F:42])[F:43])[c:31]([CH2:34][N:35]3[CH2:36][CH2:37][CH2:38][CH2:39]3)[cH:32][cH:33]2)[cH:21][cH:22][cH:23][cH:24][cH:44]1>>[NH2:1][c:2]1[cH:3][c:4]([O:8][c:9]2[cH:10][c:11]3[c:16]([cH:17][cH:18]2)[N:15]([C:26](=[O:25])[NH:27][c:28]2[cH:29][c:30]([C:40]([F:41])([F:42])[F:43])[c:31]([CH2:34][N:35]4[CH2:36][CH2:37][CH2:38][CH2:39]4)[cH:32][cH:33]2)[CH2:14][CH2:13][CH2:12]3)[n:5][cH:6][n:7]1