HRID699375

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6385

tert-Butylamine

C4H11N

HCID8857

Ethyl acetate

C4H8O2

HCID26255

Tetrafluoroborate

BF4-

HCID31275

1,4-Dioxane

C4H8O2

HCID130500

未命名化合物

结构：COc1cccc(-c2nc(SC)nc3ccc(C(=O)O)c(N)c23)c1

HCID21109081

未命名化合物

PRODUCTS

生成物

结构：COc1cccc(-c2nc(SC)nc3ccc(C(=O)NC(C)(C)C)c(N)c23)c1

HCID69038292

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7ad8897f23a847f79f249608b430a8e3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[B-:25]([F:26])([F:27])([F:28])[F:29].[CH3:47][C:48]([CH3:49])([CH3:50])[NH2:51].[CH3:70][CH2:71][O:72][C:73]([CH3:74])=[O:75].[ClH:58].[NH2:1][c:2]1[c:3]2[c:4](-[c:17]3[cH:18][c:19]([O:23][CH3:24])[cH:20][cH:21][cH:22]3)[n:5][c:6]([S:15][CH3:16])[n:7][c:8]2[cH:9][cH:10][c:11]1[C:12](=[O:13])[OH:14].[Na+:56].[O-:52][C:53]([OH:54])=[O:55].[O:59]=[CH:60][N:61]([CH3:62])[CH3:63].[O:64]1[CH2:65][CH2:66][O:67][CH2:68][CH2:69]1.[OH2:57].[n:30]1([O:31][C:32]([N:33]([CH3:34])[CH3:35])=[N+:36]([CH3:37])[CH3:38])[c:39]2[cH:40][cH:41][cH:42][cH:43][c:44]2[n:45][n:46]1>>[NH2:1][c:2]1[c:3]2[c:4](-[c:17]3[cH:18][c:19]([O:23][CH3:24])[cH:20][cH:21][cH:22]3)[n:5][c:6]([S:15][CH3:16])[n:7][c:8]2[cH:9][cH:10][c:11]1[C:12](=[O:13])[NH:51][C:48]([CH3:47])([CH3:49])[CH3:50]