HRID182959

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID30165

Iodide ion

I-

反应SMILES：COc1ccc(COC(=O)C2=C(CCl)CSC3C(NC(=O)C(=NOC(C(=O)OC(c4ccccc4)c4ccccc4)c4ccc(OC(C)=O)c(OC(C)=O)c4)c4csc(N)n4)C(=O)N23)cc1

HCID178491513

未命名化合物

PRODUCTS

产物

反应SMILES：COc1ccc(COC(=O)C2=C(CI)CSC3C(NC(=O)C(=NOC(C(=O)OC(c4ccccc4)c4ccccc4)c4ccc(OC(C)=O)c(OC(C)=O)c4)c4csc(N)n4)C(=O)N23)cc1

HCID178491521

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-d9048b38d0454a2f95ea474b0e76d7a3
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

[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][C:9](=[O:10])[C:11]2=[C:18]([CH2:19][Cl:20])[CH2:17][S:16][CH:15]3[N:12]2[C:13](=[O:64])[CH:14]3[NH:21][C:22]([C:23](=[N:24][O:25][CH:26]([c:27]2[cH:28][c:29]([O:37][C:38]([CH3:39])=[O:40])[c:30]([O:33][C:34]([CH3:35])=[O:36])[cH:31][cH:32]2)[C:41](=[O:42])[O:43][CH:44]([c:45]2[cH:46][cH:47][cH:48][cH:49][cH:50]2)[c:51]2[cH:52][cH:53][cH:54][cH:55][cH:56]2)[c:57]2[n:58][c:59]([NH2:62])[s:60][cH:61]2)=[O:63])[cH:65][cH:66]1.[CH3:70][C:71](=[O:72])[CH3:73].[I-:68].[Na+:67].[OH2:69]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][C:9](=[O:10])[C:11]2=[C:18]([CH2:19][I:68])[CH2:17][S:16][CH:15]3[N:12]2[C:13](=[O:64])[CH:14]3[NH:21][C:22]([C:23](=[N:24][O:25][CH:26]([c:27]2[cH:28][c:29]([O:37][C:38]([CH3:39])=[O:40])[c:30]([O:33][C:34]([CH3:35])=[O:36])[cH:31][cH:32]2)[C:41](=[O:42])[O:43][CH:44]([c:45]2[cH:46][cH:47][cH:48][cH:49][cH:50]2)[c:51]2[cH:52][cH:53][cH:54][cH:55][cH:56]2)[c:57]2[n:58][c:59]([NH2:62])[s:60][cH:61]2)=[O:63])[cH:65][cH:66]1