HRID154231

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6344

Dichloromethane

CH2Cl2

HCID7520

Benzene, (methylthio)-

C7H8S

HCID8857

Ethyl acetate

C4H8O2

HCID13097

Triphenylphosphine oxide

C18H15OP

HCID67749

Trifluoromethanesulfonic anhydride

C2F6O5S2

结构：COC(OC)C(CNC(=O)c1cc2cccc(N(C)S(=O)(=O)c3nccn3C)c2[nH]1)SCc1ccccc1

HCID59135683

未命名化合物

PRODUCTS

生成物

结构：COC(OC)C1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4nccn4C)c3[nH]2)S1

HCID59135841

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-849cf1f3aab44d089fe26684e3251ff8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:36]([c:38]1[cH:39][cH:40][cH:41][cH:42][cH:48]1)[S:43][CH:44]([CH2:45][NH:46][C:47](=[O:37])[c:49]1[nH:50][c:51]2[c:52]([N:58]([S:59](=[O:60])(=[O:61])[c:62]3[n:63]([CH3:67])[cH:64][cH:65][n:66]3)[CH3:68])[cH:53][cH:54][cH:55][c:56]2[cH:57]1)[CH:69]([O:70][CH3:71])[O:72][CH3:73].[CH3:85][CH2:86][O:87][C:88](=[O:89])[CH3:90].[Cl:82][CH2:83][Cl:84].[F:21][C:22]([S:23]([O:24][S:25]([C:26]([F:27])([F:28])[F:29])(=[O:30])=[O:31])(=[O:32])=[O:33])([F:34])[F:35].[c:1]1([P:2](=[O:3])([c:4]2[cH:5][cH:6][cH:7][cH:8][cH:9]2)[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17][cH:18][cH:19][cH:20]1.[c:74]1([S:75][CH3:76])[cH:77][cH:78][cH:79][cH:80][cH:81]1>>[S:43]1[CH:44]([CH:69]([O:70][CH3:71])[O:72][CH3:73])[CH2:45][N:46]=[C:47]1[c:49]1[nH:50][c:51]2[c:52]([N:58]([S:59](=[O:60])(=[O:61])[c:62]3[n:63]([CH3:67])[cH:64][cH:65][n:66]3)[CH3:68])[cH:53][cH:54][cH:55][c:56]2[cH:57]1