HRID1204476

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID31297

Methanesulfonyl chloride

CH3ClO2S

结构：CC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCN(c3c(N)cccc3Cl)CC2)C1

HCID68463587

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCN(c3c(Cl)cccc3NS(C)(=O)=O)CC2)C1

HCID68462232

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-399b3e8a5cdc44149b33b04240d8624b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[c:11]([n:14]([CH2:27][CH2:28][CH2:29][N:30]3[CH2:31][CH2:32][N:33]([c:36]4[c:37]([NH2:43])[cH:38][cH:39][cH:40][c:41]4[Cl:42])[CH2:34][CH2:35]3)[n:15][c:16]2-[c:17]2[cH:18][cH:19][c:20]([C:23]([F:24])([F:25])[F:26])[cH:21][cH:22]2)[CH2:12][CH2:13]1.[CH3:44][S:45]([Cl:46])(=[O:47])=[O:48].[CH3:49][CH2:50][N:51]([CH2:52][CH3:53])[CH2:54][CH3:55].[CH3:64][CH2:65][O:66][C:67]([CH3:68])=[O:69].[Cl:61][CH2:62][Cl:63].[Na+:60].[O-:56][C:57]([OH:58])=[O:59]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[c:11]([n:14]([CH2:27][CH2:28][CH2:29][N:30]3[CH2:31][CH2:32][N:33]([c:36]4[c:37]([NH:43][S:45]([CH3:44])(=[O:47])=[O:48])[cH:38][cH:39][cH:40][c:41]4[Cl:42])[CH2:34][CH2:35]3)[n:15][c:16]2-[c:17]2[cH:18][cH:19][c:20]([C:23]([F:24])([F:25])[F:26])[cH:21][cH:22]2)[CH2:12][CH2:13]1