HRID177252

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID23994

Zinc

结构：CC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)C1

HCID68463098

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCN(c3c(N)cccc3Cl)CC2)C1

HCID68463587

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cd83208b3f3b4446b4626254688a9faa
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[c:11]([n:14]([CH2:27][CH2:28][CH2:29][N:30]3[CH2:31][CH2:32][N:33]([c:36]4[c:37]([Cl:45])[cH:38][cH:39][cH:40][c:41]4[N+:42]([O-:43])=[O:44])[CH2:34][CH2:35]3)[n:15][c:16]2-[c:17]2[cH:18][cH:19][c:20]([C:23]([F:24])([F:25])[F:26])[cH:21][cH:22]2)[CH2:12][CH2:13]1.[CH3:46][C:47](=[O:48])[OH:49].[CH3:55][OH:56].[Cl:57][CH2:58][Cl:59].[Na+:54].[O-:50][C:51]([OH:52])=[O:53].[Zn:60]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[c:11]([n:14]([CH2:27][CH2:28][CH2:29][N:30]3[CH2:31][CH2:32][N:33]([c:36]4[c:37]([Cl:45])[cH:38][cH:39][cH:40][c:41]4[NH2:42])[CH2:34][CH2:35]3)[n:15][c:16]2-[c:17]2[cH:18][cH:19][c:20]([C:23]([F:24])([F:25])[F:26])[cH:21][cH:22]2)[CH2:12][CH2:13]1