HRID97375

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID16028

Tetrabutylammonium

C16H36N+

HCID30165

Iodide ion

I-

HCID61778

Bisulfate anion

HO4S-

HCID87885

Propanoic acid, 2,2-dimethyl-, chloromethyl ester

C6H11ClO2

结构：CCC(CC)n1cc(C=CP(=O)(O)O)c(=O)c2cc(F)c(NC3CCCCC3)cc21

HCID66636859

未命名化合物

PRODUCTS

生成物

结构：CCC(CC)n1cc(C=CP(=O)(O)OCOC(=O)C(C)(C)C)c(=O)c2cc(F)c(NC3CCCCC3)cc21

HCID90845319

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-00441fd7a88d4ac58c6dd55f83c2b2b3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:33]([C:34]([CH3:35])([CH3:36])[CH3:37])(=[O:38])[O:39][CH2:40][Cl:41].[CH2:52]([N+:53]([CH2:54][CH2:55][CH2:56][CH3:57])([CH2:58][CH2:59][CH2:60][CH3:61])[CH2:62][CH2:63][CH2:64][CH3:65])[CH2:66][CH2:67][CH3:68].[CH3:44][C:45]#[N:46].[CH:1]1([NH:7][c:8]2[c:9]([F:30])[cH:10][c:11]3[c:12](=[O:29])[c:13]([CH:23]=[CH:24][P:25]([OH:26])([OH:27])=[O:28])[cH:14][n:15]([CH:18]([CH2:19][CH3:20])[CH2:21][CH3:22])[c:16]3[cH:17]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[Cl-:42].[I-:32].[NH4+:43].[Na+:31].[S:47]([O-:48])([OH:49])(=[O:50])=[O:51]>>[CH:1]1([NH:7][c:8]2[c:9]([F:30])[cH:10][c:11]3[c:12](=[O:29])[c:13]([CH:23]=[CH:24][P:25](=[O:26])([OH:27])[O:28][CH2:40][O:39][C:33]([C:34]([CH3:35])([CH3:36])[CH3:37])=[O:38])[cH:14][n:15]([CH:18]([CH2:19][CH3:20])[CH2:21][CH3:22])[c:16]3[cH:17]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1