HRID178482

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID222

Ammonia gas

H3N

HCID312

Chloride

Cl-

HCID813

Potassium cation

K+

HCID6342

Acetonitrile

C2H3N

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID65578

Ethanedioyl dichloride

C2Cl2O2

HCID81531

Diisopropylethylamine

C8H19N

HCID40428291

未命名化合物

结构：COc1cccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)N)c1

HCID69053285

未命名化合物

PRODUCTS

生成物

结构：COc1cccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)NC(=O)c2nnc(C)o2)c1

HCID75038950

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e55ebe1aae174868a57ce34b22622ce4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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