HRID195086

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID3283

Diethyl Ether

C4H10O

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

结构：COC(=O)C1CC(NCc2cc3c(cn2)OCCO3)CCN1CCn1c(=O)cnc2ccc(OC)cc21

HCID59398301

未命名化合物

PRODUCTS

生成物

结构：COc1ccc2ncc(=O)n(CCN3CCC4CC3C(=O)N4Cc3cc4c(cn3)OCCO4)c2c1

HCID67539526

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-62abd6f3fe4e4573ba7c16259a55e20d
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

[CH3:1][OH:2].[CH3:43][CH2:44][O:45][CH2:46][CH3:47].[CH3:48][CH2:49][CH2:50][CH2:51][CH2:52][CH3:53].[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH3:59].[ClH:42].[Na+:41].[O:3]1[CH2:4][CH2:5][O:6][c:7]2[cH:8][n:9][c:10]([CH2:13][NH:14][CH:15]3[CH2:16][CH:17]([C:36]([O:38][CH3:37])=[O:39])[N:18]([CH2:21][CH2:22][n:23]4[c:24](=[O:35])[cH:25][n:26][c:27]5[cH:28][cH:29][c:30]([O:33][CH3:34])[cH:31][c:32]45)[CH2:19][CH2:20]3)[cH:11][c:12]21.[OH-:40].[OH2:60]>>[O:3]1[CH2:4][CH2:5][O:6][c:7]2[cH:8][n:9][c:10]([CH2:13][N:14]3[CH:15]4[CH2:16][CH:17]([N:18]([CH2:21][CH2:22][n:23]5[c:24](=[O:35])[cH:25][n:26][c:27]6[cH:28][cH:29][c:30]([O:33][CH3:34])[cH:31][c:32]56)[CH2:19][CH2:20]4)[C:36]3=[O:38])[cH:11][c:12]21