HRID2137057

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID947

Nitrogen

HCID8471

Triethylamine

C6H15N

HCID62412

tert-Butyl isocyanate

C5H9NO

结构：CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc(-c5ncc[nH]5)c4)ncnc3[nH]2)CC1

HCID58709938

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)NC(=O)N1CC=C(c2cc3c(Nc4cccc(-c5ncc[nH]5)c4)ncnc3[nH]2)CC1

HCID58709790

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3eede94d362d4107b361d947ae66f1c6
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:1]([O:2][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([c:14]2[cH:15][c:16]3[c:17]([n:18][cH:19][n:20][c:21]3[NH:22][c:23]3[cH:24][c:25](-[c:29]4[nH:30][cH:31][cH:32][n:33]4)[cH:26][cH:27][cH:28]3)[nH:34]2)=[CH:12][CH2:13]1)([CH3:3])([CH3:4])[CH3:5].[C:43]([CH3:44])([CH3:45])([CH3:46])[N:47]=[C:48]=[O:49].[CH3:36][CH2:37][N:38]([CH2:39][CH3:40])[CH2:41][CH3:42].[CH3:52][OH:53].[ClH:35].[N:50]#[N:51]>>[C:6](=[O:7])([N:8]1[CH2:9][CH2:10][C:11]([c:14]2[cH:15][c:16]3[c:17]([n:18][cH:19][n:20][c:21]3[NH:22][c:23]3[cH:24][c:25](-[c:29]4[n:30][cH:31][cH:32][nH:33]4)[cH:26][cH:27][cH:28]3)[nH:34]2)=[CH:12][CH2:13]1)[NH:47][C:43]([CH3:44])([CH3:45])[CH3:46]