HRID212014

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID3283

Diethyl Ether

C4H10O

HCID7856

Chloroacetonitrile

C2H2ClN

HCID19660

Carbonate

CO3-2

反应SMILES：O=C(OC(c1ccccc1)c1ccccc1)C(=NO)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1

HCID88662905

未命名化合物

PRODUCTS

产物

反应SMILES：N#CCON=C(C(=O)OC(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1

HCID53987411

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-f9f2d2c7e68542dd8c86438fc3980102
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

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