HRID2335379

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

2 次

HCID8028

Tetrahydrofuran

C4H8O

HCID28486

Lithium ion

Li+

结构：COC(=O)c1cccc2c1NC(c1cccc(N3CCN(c4ccccc4C)CC3)c1)C(C)(C)C2

HCID67442822

未命名化合物

PRODUCTS

生成物

结构：Cc1ccccc1N1CCN(c2cccc(C3Nc4c(cccc4C(=O)O)CC3(C)C)c2)CC1

HCID53492040

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c3af69ceab3147df8206680ef7449e5a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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