HRID281018

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID15513

Methyl hydrogen terephthalate

C9H8O4

HCID24813

Phosphoric trichloride

Cl3OP

结构：CN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C#N)cc1N

HCID68467090

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(C2=Nc3cc(C#N)ccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1

HCID68466384

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0f2c7a3cbdb2464db8c4d0353ddf4e5f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:26][O:27][C:28]([c:29]1[cH:30][cH:31][c:32]([C:33]([OH:34])=[O:35])[cH:36][cH:37]1)=[O:38].[CH3:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1.[ClH:44].[NH2:1][c:2]1[cH:3][c:4]([C:5]#[N:6])[cH:7][cH:8][c:9]1[N:10]([c:11]1[cH:12][c:13]2[c:18]([cH:19][cH:20]1)[C:17]([CH3:21])([CH3:22])[CH2:16][CH2:15][C:14]2([CH3:23])[CH3:24])[CH3:25].[OH2:45].[P:39]([Cl:40])([Cl:41])([Cl:42])=[O:43]>>[N:1]1=[C:33]([c:32]2[cH:31][cH:30][c:29]([C:28]([O:27][CH3:26])=[O:38])[cH:37][cH:36]2)[c:20]2[c:11]([cH:12][c:13]3[c:18]([cH:19]2)[C:17]([CH3:21])([CH3:22])[CH2:16][CH2:15][C:14]3([CH3:23])[CH3:24])[N:10]([CH3:25])[c:9]2[c:2]1[cH:3][c:4]([C:5]#[N:6])[cH:7][cH:8]2