HRID192210

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID7397

p-Toluenesulfonyl chloride

C7H7ClO2S

HCID8857

Ethyl acetate

C4H8O2

HCID16028

Tetrabutylammonium

C16H36N+

HCID61778

Bisulfate anion

HO4S-

HCID5356682

7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-

C6H4ClN3

PRODUCTS

生成物

结构：Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1

HCID44228967

4-Chloro-7-(4-methylbenzene-1-sulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

C13H10ClN3O2S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-08ac8558ac9342828e8f3235b43bfd84
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

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