HRID1568554

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

2 次

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID28486

Lithium ion

Li+

HCID27282445

3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzaldehyde

C12H12N2O2

结构：CCOP(=O)(OCC)C1CCC2CCCC(c3ccc(Cl)cc3)N2C1=O

HCID178476948

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C=C2CCC3CCCC(c4ccc(Cl)cc4)N3C2=O)ccc1-n1cnc(C)c1

HCID178488467

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-214ce89a68b74e24b093482b1c3fb6cb
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:47](=[O:48])([OH:49])[O-:50].[CH3:30][O:31][c:32]1[cH:33][c:34]([CH:35]=[O:36])[cH:37][cH:38][c:39]1-[n:40]1[cH:41][n:42][c:43]([CH3:45])[cH:44]1.[CH3:57][CH2:58][OH:59].[CH3:60][CH2:61][O:62][C:63](=[O:64])[CH3:65].[Cl:4][c:5]1[cH:6][cH:7][c:8]([CH:11]2[N:12]3[C:13](=[O:29])[CH:14]([P:21](=[O:22])([O:23][CH2:24][CH3:25])[O:26][CH2:27][CH3:28])[CH2:15][CH2:16][CH:17]3[CH2:18][CH2:19][CH2:20]2)[cH:9][cH:10]1.[Li+:3].[Na+:51].[O:52]1[CH2:53][CH2:54][CH2:55][CH2:56]1.[OH-:2].[OH2:1].[OH2:46]>>[Cl:4][c:5]1[cH:6][cH:7][c:8]([CH:11]2[N:12]3[C:13](=[O:29])[C:14](=[CH:35][c:34]4[cH:33][c:32]([O:31][CH3:30])[c:39](-[n:40]5[cH:41][n:42][c:43]([CH3:45])[cH:44]5)[cH:38][cH:37]4)[CH2:15][CH2:16][CH:17]3[CH2:18][CH2:19][CH2:20]2)[cH:9][cH:10]1