HRID97752

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID174

Ethylene glycol

C2H6O2

HCID961

Hydroxide

HO-

2 次

HCID1140

Toluene

C7H8

HCID104810

Barium (II) ion

Ba+2

HCID5462222

Potassium

结构：COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1

HCID11135160

4-tert-Butyl-N-[6-chloro-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzene-1-sulfonamide

C25H24ClN5O4S

PRODUCTS

生成物

结构：COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO

HCID104865

Bosentan

C27H29N5O6S

HCID5355457

Barium

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5a1edcf32c7f447eb6973848e8d2a23d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Ba+2:39].[C:2]([CH3:3])([CH3:4])([CH3:5])[c:6]1[cH:7][cH:8][c:9]([S:12](=[O:13])(=[O:14])[NH:15][c:16]2[n:17][c:18](-[c:32]3[n:33][cH:34][cH:35][cH:36][n:37]3)[n:19][c:20]([Cl:31])[c:21]2[O:22][c:23]2[c:24]([O:29][CH3:30])[cH:25][cH:26][cH:27][cH:28]2)[cH:10][cH:11]1.[CH3:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1.[K:1].[OH-:38].[OH-:40].[OH:41][CH2:42][CH2:43][OH:44]>>[Ba:39].[C:2]([CH3:3])([CH3:4])([CH3:5])[c:6]1[cH:7][cH:8][c:9]([S:12](=[O:13])(=[O:14])[NH:15][c:16]2[n:17][c:18](-[c:32]3[n:33][cH:34][cH:35][cH:36][n:37]3)[n:19][c:20]([O:41][CH2:42][CH2:43][OH:44])[c:21]2[O:22][c:23]2[c:24]([O:29][CH3:30])[cH:25][cH:26][cH:27][cH:28]2)[cH:10][cH:11]1