HRID2159390

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

2 次

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID1140

Toluene

C7H8

HCID7917

Isopropyl chloroformate

C4H7ClO2

HCID8028

Tetrahydrofuran

C4H8O

HCID19660

Carbonate

CO3-2

结构：COc1cccnc1Cn1c2c(c3cc(C#N)ccc31)CC(NC(=O)OC(C)C)C2

HCID66933194

未命名化合物

PRODUCTS

生成物

结构：CC(C)OC(=O)NC1Cc2c(n(Cc3ncccc3O)c3ccc(C#N)cc23)C1

HCID66932980

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bd23fa16d80a4303b3e8a694cad42c47
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:38](=[O:39])([O-:40])[O-:41].[CH3:51][c:52]1[cH:53][cH:54][cH:55][cH:56][cH:57]1.[CH3:66][OH:67].[CH:1]([CH3:2])([CH3:3])[O:4][C:5]([NH:6][CH:7]1[CH2:8][c:9]2[c:10]([n:11]([CH2:20][c:21]3[n:22][cH:23][cH:24][cH:25][c:26]3[O:27][CH3:28])[c:12]3[cH:13][cH:14][c:15]([C:18]#[N:19])[cH:16][c:17]23)[CH2:29]1)=[O:30].[Cl:44][C:45]([O:46][CH:47]([CH3:48])[CH3:49])=[O:50].[ClH:31].[K+:42].[K+:43].[Na+:59].[O:60]1[CH2:61][CH2:62][CH2:63][CH2:64]1.[OH-:58].[OH2:65].[n:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1>>[CH:1]([CH3:2])([CH3:3])[O:4][C:5]([NH:6][CH:7]1[CH2:8][c:9]2[c:10]([n:11]([CH2:20][c:21]3[n:22][cH:23][cH:24][cH:25][c:26]3[OH:27])[c:12]3[cH:13][cH:14][c:15]([C:18]#[N:19])[cH:16][c:17]23)[CH2:29]1)=[O:30]