HRID1145236

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID887

Methanol

CH4O

HCID7504

Benzylamine

C7H9N

HCID11598

1,5-Hexadiene

C6H10

HCID521305

1-Chloroethyl carbonochloridate

C3H4Cl2O2

HCID12069231

8-OXA-3-AZABICYCLO[3.2.1]OCTANE

C6H11NO

结构：Clc1nc(Cl)c2cnn(C3CCN(Cc4ccccc4)CC3)c2n1

HCID44549632

未命名化合物

PRODUCTS

生成物

结构：Clc1nc(N2CC3CCC(C2)O3)c2cnn(C3CCN(Cc4ccccc4)CC3)c2n1

HCID75080606

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-74ac7b9f9ebe44e09b5435473ad3d231
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

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