HRID1221002

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID82604

Nicotinoyl chloride

C6H4ClNO

反应SMILES：CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3cnc(N)s3)CSC12

HCID13175945

未命名化合物

PRODUCTS

产物

反应SMILES：CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3cnc(NC(=O)c4cccnc4)s3)CSC12

HCID20402455

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-c644cb68059f4e0bbad986b8370f2402
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应SMILES

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