HRID2309935

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID6344

Dichloromethane

CH2Cl2

HCID2724942

未命名化合物

HCID20132751

Methyl azetidine-3-carboxylate

C5H9NO2

结构：CCc1c(CC=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)s1

HCID86658999

未命名化合物

PRODUCTS

生成物

结构：CCc1c(CCN2CC(C(=O)OC)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)s1

HCID66981783

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e309943d56d94868904ce265c3b01d67
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C:44]([O:45][BH-:46]([O:47][C:48](=[O:49])[CH3:50])[O:51][C:52](=[O:53])[CH3:54])(=[O:55])[CH3:56].[C:64]([OH:65])(=[O:66])[CH3:67].[CH2:1]([CH3:2])[c:3]1[c:4]([CH2:28][CH:29]=[O:30])[cH:5][cH:6][cH:7][c:8]1-[c:9]1[s:10][c:11](-[c:14]2[cH:15][c:16]([C:24]([F:25])([F:26])[F:27])[c:17]([O:20][CH:21]([CH3:22])[CH3:23])[cH:18][cH:19]2)[n:12][n:13]1.[CH3:40][C:41](=[O:42])[O-:43].[CH3:58][OH:59].[Cl:60][CH2:61][Cl:62].[NH:31]1[CH2:32][CH:33]([C:35](=[O:36])[O:37][CH3:38])[CH2:34]1.[Na+:39].[Na+:57].[OH2:63]>>[CH2:1]([CH3:2])[c:3]1[c:4]([CH2:28][CH2:29][N:31]2[CH2:32][CH:33]([C:35](=[O:36])[O:37][CH3:38])[CH2:34]2)[cH:5][cH:6][cH:7][c:8]1-[c:9]1[s:10][c:11](-[c:14]2[cH:15][c:16]([C:24]([F:25])([F:26])[F:27])[c:17]([O:20][CH:21]([CH3:22])[CH3:23])[cH:18][cH:19]2)[n:12][n:13]1