HRID170911

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID813

Potassium cation

K+

HCID962

Water

H2O

HCID105034

Isocyanate

CNO-

结构：Cc1cc(N)cc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)C(C(N)=O)C1

HCID14230136

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(NC(N)=O)cc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)C(C(N)=O)C1

HCID14230146

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5d2a178d21554c86bfa90fd6e1888830
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

[CH3:41][C:42](=[O:43])[OH:44].[K+:48].[N-:45]=[C:46]=[O:47].[NH2:1][C:2](=[O:3])[CH:4]1[CH2:5][N:6]([CH2:28][C:29](=[O:30])[NH:31][c:32]2[c:33]([CH3:40])[cH:34][c:35]([NH2:39])[cH:36][c:37]2[CH3:38])[CH2:7][CH2:8][N:9]1[CH2:10][CH2:11][CH2:12][CH:13]([c:14]1[cH:15][cH:16][c:17]([F:20])[cH:18][cH:19]1)[c:21]1[cH:22][cH:23][c:24]([F:27])[cH:25][cH:26]1.[OH2:49]>>[NH2:1][C:2](=[O:3])[CH:4]1[CH2:5][N:6]([CH2:28][C:29](=[O:30])[NH:31][c:32]2[c:33]([CH3:40])[cH:34][c:35]([NH:39][C:46]([NH2:45])=[O:47])[cH:36][c:37]2[CH3:38])[CH2:7][CH2:8][N:9]1[CH2:10][CH2:11][CH2:12][CH:13]([c:14]1[cH:15][cH:16][c:17]([F:20])[cH:18][cH:19]1)[c:21]1[cH:22][cH:23][c:24]([F:27])[cH:25][cH:26]1