HRID1575482

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID447

3-Chlorobenzoic acid

C7H5ClO2

HCID7912

Diisopropylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID31374

Dimethylacetamide

C4H9NO

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

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

HCID124335

Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium

C12H22N6OP+

HCID21988284

未命名化合物

PRODUCTS

生成物

结构：CCn1cnc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)nc(NCCO)nc21

HCID21988238

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-23193f5d5a3b4777a5e348f4652a639f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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