HRID198154

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID8032

1,2-Ethanedisulfonic acid

C2H6O6S2

结构：Cc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)[nH]c2=O)cn1

HCID55482

Temelastine

C21H24BrN5O

PRODUCTS

生成物

HCID55482

Temelastine

C21H24BrN5O

HCID3717105

Ethanesulfonate

C2H5O3S-

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0303f1b55a55447e8927a6b8d0f26273
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

[Br:11][c:12]1[cH:13][c:14]([CH3:38])[c:15]([CH2:18][CH2:19][CH2:20][CH2:21][NH:22][c:23]2[n:24][cH:25][c:26]([CH2:30][c:31]3[cH:32][n:33][c:34]([CH3:37])[cH:35][cH:36]3)[c:27](=[O:29])[nH:28]2)[n:16][cH:17]1.[CH2:1]([CH2:2][S:3](=[O:4])(=[O:5])[OH:6])[S:7]([OH:8])(=[O:9])=[O:10].[CH3:39][OH:40]>>[Br:11][c:12]1[cH:13][c:14]([CH3:38])[c:15]([CH2:18][CH2:19][CH2:20][CH2:21][NH:22][c:23]2[n:24][cH:25][c:26]([CH2:30][c:31]3[cH:32][n:33][c:34]([CH3:37])[cH:35][cH:36]3)[c:27](=[O:29])[nH:28]2)[n:16][cH:17]1.[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[O-:6]