HRID180677

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID222

Ammonia gas

H3N

HCID6344

Dichloromethane

CH2Cl2

HCID9963

3-(Trifluoromethyl)benzoic acid

C8H5F3O2

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(C(F)(F)F)c1)N1CCC(N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)CC1Cc1ccccc1

HCID53826533

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-48bb6744300a40218dd734f0188c7be0
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

[CH2:18]([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[CH:25]1[NH:26][CH2:27][CH2:28][CH:29]([N:31]([C:32]([C:33]([F:34])([F:35])[F:36])=[O:37])[CH2:38][c:39]2[cH:40][cH:41][n:42][c:43]3[cH:44][cH:45][cH:46][cH:47][c:48]23)[CH2:30]1.[CH2:50]([Cl:51])[Cl:52].[NH3:49].[OH:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([C:10]([F:11])([F:12])[F:13])[cH:9]1.[S:14]([Cl:15])([Cl:16])=[O:17]>>[C:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][c:8]([C:10]([F:11])([F:12])[F:13])[cH:9]1)[N:26]1[CH:25]([CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:30][CH:29]([N:31]([C:32]([C:33]([F:34])([F:35])[F:36])=[O:37])[CH2:38][c:39]2[cH:40][cH:41][n:42][c:43]3[cH:44][cH:45][cH:46][cH:47][c:48]23)[CH2:28][CH2:27]1