HRID148458

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

2 次

HCID8471

Triethylamine

C6H15N

HCID9886

Hexafluorophosphate ion

F6P-

HCID11968

3-(2-Hydroxyphenyl)-2-propenoic acid

C9H8O3

结构：CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C

HCID124335

Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium

C12H22N6OP+

结构：CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CN)s1

HCID12434343

未命名化合物

PRODUCTS

生成物

结构：CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)C=Cc2ccccc2O)s1

HCID67663439

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-44250db0289b4453a8f047d42efe0a47
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

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