HRID1126471

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6569

Methyl ethyl ketone

C4H8O

HCID9340

Norchlorcyclizine

C17H19ClN2

HCID3833866

未命名化合物

HCID12573419

tert-Butyl (2-chloroethoxy)acetate

C8H15ClO3

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

HCID9911366

tert-Butyl Cetirizine

C25H33ClN2O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c5ad1f3b6f0246a6a14e9acba4a22f59
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br-:35].[C:36]([NH3+:37])([CH3:38])([CH3:39])[CH3:40].[CH3:41][C:42](=[O:43])[CH2:44][CH3:45].[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([N:9]2[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]2)[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:6][cH:7]1.[Cl:21][CH2:22][CH2:23][O:24][CH2:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32].[Na+:34].[OH-:33].[OH2:46]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:22][CH2:23][O:24][CH2:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[CH2:13][CH2:14]2)[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:6][cH:7]1