HRID147427

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID24648

Sulfuryl chloride

Cl2O2S

HCID105034

Isocyanate

CNO-

结构：CC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)C(C)(C)OC(=O)N2

HCID11439289

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)n1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=O)N2

HCID11280075

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-95241ed4f3f3401f9b5dd2403bf4caa7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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