HRID134342

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID4255957

未命名化合物

结构：CCC1CC(Nc2ncc(N3CCOCC3)c(Cc3cc(C#N)cc(C#N)c3)n2)c2cc(C(F)(F)F)ccc2N1

HCID77304671

未命名化合物

PRODUCTS

生成物

结构：CCC1CC(Nc2ncc(N3CCOCC3)c(Cc3cc(C#N)cc(C#N)c3)n2)c2cc(C(F)(F)F)ccc2N1C1=NCCO1

HCID77304727

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ae8c31ae72ee4cf2b62c2d71e16a9371
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

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