HRID948565

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID10130573

未命名化合物

HCID15458332

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1

HCID1783

Capravirine

C20H20Cl2N4O2S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-86db069c8e7b463186633245f55aa009
来源数据集: Validation data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Validation data from https://doi.org/10.1039/C8SC04228D

反应 SMILES

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