HRID1575825

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID6365

1,1-Dichloroethane

C2H4Cl2

HCID2724942

未命名化合物

HCID3018723

Methyl 3,3-dimethyl-5-oxopentanoate

C8H14O3

结构：Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCCNc3cc4c(cc32)COC4)n1

HCID72297451

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CC(C)(C)CCN1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc3c(cc21)COC3

HCID72297389

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-452815efb98f498ba67821ee0dfb88c1
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

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