HRID1122653

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

HCID287572

ethyl 3-chloro-2,2-dimethylpropanoate

C7H13ClO2

结构：CC(C)(C)n1c(-c2ccc(O)cc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21

HCID136197459

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C(C)(C)COc1ccc(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c(-n2cncn2)c1

HCID53238300

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e7bdb1644ece4507983038032ac02f12
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[C:33](=[O:34])([O-:35])[O-:36].[Cl:39][CH2:40][C:41]([C:42](=[O:43])[O:44][CH2:45][CH3:46])([CH3:47])[CH3:48].[Cs+:37].[Cs+:38].[NH2:1][c:2]1[n:3][cH:4][c:5](-[c:8]2[cH:9][c:10]3[c:11]([n:12]([C:27]([CH3:28])([CH3:29])[CH3:30])[c:13](-[c:15]4[c:16](-[n:22]5[n:23][cH:24][n:25][cH:26]5)[cH:17][c:18]([OH:21])[cH:19][cH:20]4)[n:14]3)[cH:31][cH:32]2)[cH:6][n:7]1.[O:49]=[CH:50][N:51]([CH3:52])[CH3:53]>>[NH2:1][c:2]1[n:3][cH:4][c:5](-[c:8]2[cH:9][c:10]3[c:11]([n:12]([C:27]([CH3:28])([CH3:29])[CH3:30])[c:13](-[c:15]4[c:16](-[n:22]5[n:23][cH:24][n:25][cH:26]5)[cH:17][c:18]([O:21][CH2:40][C:41]([C:42](=[O:43])[O:44][CH2:45][CH3:46])([CH3:47])[CH3:48])[cH:19][cH:20]4)[n:14]3)[cH:31][cH:32]2)[cH:6][n:7]1