HRID1152442

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID24386

Thionyl chloride

Cl2OS

HCID25188

2-Propenoic acid, ion(1-)

C3H3O2-

HCID121015

Ethyl 3-(N,N-dimethylamino)acrylate

C7H13NO2

结构：CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc(F)c(C(=O)O)c2)cn1

HCID59415756

未命名化合物

PRODUCTS

生成物

结构：CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc(F)c(C(=O)C(=CN(C)C)C(=O)OCC)c2)cn1

HCID67028768

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f8a185907a904f98a9b0112f00ad9de2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH2:1]([CH3:2])[NH:3][C:4]([NH:5][c:6]1[cH:7][c:8](-[c:22]2[s:23][cH:24][c:25]([C:27]([F:28])([F:29])[F:30])[n:26]2)[c:9](-[c:12]2[cH:13][cH:14][c:15]([F:21])[c:16]([C:17](=[O:18])[OH:19])[cH:20]2)[cH:10][n:11]1)=[O:31].[CH2:66]1[O:67][CH2:68][CH2:69][CH2:70]1.[CH3:36][N:37]([CH:38]=[CH:39][C:40](=[O:41])[O:42][CH2:43][CH3:44])[CH3:45].[CH3:46][CH2:47][N:48]([CH2:49][CH3:50])[CH2:51][CH3:52].[CH3:59][c:60]1[cH:61][cH:62][cH:63][cH:64][cH:65]1.[Cl-:53].[O-:54][C:55]([CH:56]=[CH2:57])=[O:58].[O:72]=[CH:73][N:74]([CH3:75])[CH3:76].[OH2:71].[S:32]([Cl:33])([Cl:34])=[O:35]>>[CH2:1]([CH3:2])[NH:3][C:4]([NH:5][c:6]1[cH:7][c:8](-[c:22]2[s:23][cH:24][c:25]([C:27]([F:28])([F:29])[F:30])[n:26]2)[c:9](-[c:12]2[cH:13][cH:14][c:15]([F:21])[c:16]([C:17](=[O:18])[C:39](=[CH:38][N:37]([CH3:36])[CH3:45])[C:40](=[O:41])[O:42][CH2:43][CH3:44])[cH:20]2)[cH:10][n:11]1)=[O:31]