HRID1121247

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6344

Dichloromethane

CH2Cl2

HCID7061

N,N-Diethylaniline

C10H15N

HCID7582

Dicyclohexylamine

C12H23N

HCID8857

Ethyl acetate

C4H8O2

HCID24813

Phosphoric trichloride

Cl3OP

反应SMILES：COc1ccc(COC(=O)C2=C(CCl)CSC3C(N)C(=O)N23)cc1

HCID10872309

未命名化合物

反应SMILES：CC(=O)Oc1ccc(C(ON=C(C(=O)O)c2csc(N)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OC(C)=O

HCID173377804

未命名化合物

PRODUCTS

产物

反应SMILES：COc1ccc(COC(=O)C2=C(CCl)CSC3C(NC(=O)C(=NOC(C(=O)OC(c4ccccc4)c4ccccc4)c4ccc(OC(C)=O)c(OC(C)=O)c4)c4csc(N)n4)C(=O)N23)cc1

HCID178491513

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-68e58891558c42968238c06327291637
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

[CH2:92]([N:93]([CH2:94][CH3:95])[c:96]1[cH:97][cH:98][cH:99][cH:100][cH:101]1)[CH3:102].[CH3:111][CH2:112][O:113][C:114](=[O:115])[CH3:116].[CH3:55][O:56][c:57]1[cH:58][cH:59][c:60]([CH2:61][O:62][C:63](=[O:64])[C:65]2=[C:72]([CH2:73][Cl:74])[CH2:71][S:70][CH:69]3[N:66]2[C:67](=[O:76])[CH:68]3[NH2:75])[cH:77][cH:78]1.[CH:79]1([NH:80][CH:81]2[CH2:82][CH2:83][CH2:84][CH2:85][CH2:86]2)[CH2:87][CH2:88][CH2:89][CH2:90][CH2:91]1.[Cl:108][CH2:109][Cl:110].[NH2:1][c:2]1[s:3][cH:4][c:5]([C:7]([C:8](=[O:9])[OH:10])=[N:11][O:12][CH:13]([c:14]2[cH:15][c:16]([O:24][C:25]([CH3:26])=[O:27])[c:17]([O:20][C:21]([CH3:22])=[O:23])[cH:18][cH:19]2)[C:28](=[O:29])[O:30][CH:31]([c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[n:6]1.[P:103]([Cl:104])([Cl:105])([Cl:106])=[O:107].[c:44]1([CH3:45])[cH:46][cH:47][c:48]([S:49]([OH:50])(=[O:51])=[O:52])[cH:53][cH:54]1>>[NH2:1][c:2]1[s:3][cH:4][c:5]([C:7]([C:8](=[O:9])[NH:75][CH:68]2[C:67](=[O:76])[N:66]3[C:65]([C:63]([O:62][CH2:61][c:60]4[cH:59][cH:58][c:57]([O:56][CH3:55])[cH:78][cH:77]4)=[O:64])=[C:72]([CH2:73][Cl:74])[CH2:71][S:70][CH:69]32)=[N:11][O:12][CH:13]([c:14]2[cH:15][c:16]([O:24][C:25]([CH3:26])=[O:27])[c:17]([O:20][C:21]([CH3:22])=[O:23])[cH:18][cH:19]2)[C:28](=[O:29])[O:30][CH:31]([c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[n:6]1