HRID178900

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8471

Triethylamine

C6H15N

HCID11456

m-Bromobenzoic acid

C7H5BrO2

HCID24386

Thionyl chloride

Cl2OS

结构：O=C(N(Cc1ccnc2ccccc12)C1CCNC(Cc2ccccc2)C1)C(F)(F)F

HCID54011634

未命名化合物

PRODUCTS

生成物

结构：O=C(c1cccc(Br)c1)N1CCC(N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)CC1Cc1ccccc1

HCID54225305

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-80f1e4d88ee148d5901fd0e2de198c39
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:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[cH:8][cH:9][cH:10]1.[CH2:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[CH:22]1[NH:23][CH2:24][CH2:25][CH:26]([N:28]([C:29]([C:30]([F:31])([F:32])[F:33])=[O:34])[CH2:35][c:36]2[cH:37][cH:38][n:39][c:40]3[cH:41][cH:42][cH:43][cH:44][c:45]23)[CH2:27]1.[CH3:46][CH2:47][N:48]([CH2:49][CH3:50])[CH2:51][CH3:52].[S:11]([Cl:12])([Cl:13])=[O:14]>>[Br:1][c:2]1[cH:3][c:4]([C:5](=[O:7])[N:23]2[CH:22]([CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[CH2:27][CH:26]([N:28]([C:29]([C:30]([F:31])([F:32])[F:33])=[O:34])[CH2:35][c:36]3[cH:37][cH:38][n:39][c:40]4[cH:41][cH:42][cH:43][cH:44][c:45]34)[CH2:25][CH2:24]2)[cH:8][cH:9][cH:10]1