HRID198958

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID9483

3-(Trifluoromethyl)phenyl isocyanate

C8H4F3NO

HCID166653

Hydride

H-

结构：CC(C)(C)OC(=O)N1Cc2ncnc(Oc3ccc4[nH]ccc4c3)c2C1

HCID59394637

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2C1

HCID59394238

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2f3f44560d6b445eb388a5cfb4bcd5b9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[n:11][cH:12][n:13][c:14]([O:17][c:18]3[cH:19][c:20]4[cH:21][cH:22][nH:23][c:24]4[cH:25][cH:26]3)[c:15]2[CH2:16]1.[CH2:44]1[O:45][CH2:46][CH2:47][CH2:48]1.[Cl-:42].[H-:28].[N:29](=[C:30]=[O:31])[c:32]1[cH:33][c:34]([C:38]([F:39])([F:40])[F:41])[cH:35][cH:36][cH:37]1.[NH4+:43].[Na+:27].[OH2:49]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[n:11][cH:12][n:13][c:14]([O:17][c:18]3[cH:19][c:20]4[cH:21][cH:22][n:23]([C:30]([NH:29][c:32]5[cH:33][c:34]([C:38]([F:39])([F:40])[F:41])[cH:35][cH:36][cH:37]5)=[O:31])[c:24]4[cH:25][cH:26]3)[c:15]2[CH2:16]1