HRID212309

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：CC1c2c(ncnc2Oc2ccc3[nH]ccc3c2)CN1C(=O)OC(C)(C)C

HCID59394355

未命名化合物

PRODUCTS

生成物

结构：CC1c2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)CN1C(=O)OC(C)(C)C

HCID59394477

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bc834e81e5cc4660b0972df4984942bb
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:18][c:19]3[cH:20][c:21]4[cH:22][cH:23][nH:24][c:25]4[cH:26][cH:27]3)[c:15]2[CH:16]1[CH3:17].[CH2:45]1[O:46][CH2:47][CH2:48][CH2:49]1.[Cl-:43].[H-:28].[N:30](=[C:31]=[O:32])[c:33]1[cH:34][c:35]([C:39]([F:40])([F:41])[F:42])[cH:36][cH:37][cH:38]1.[NH4+:44].[Na+:29].[OH2:50]>>[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:18][c:19]3[cH:20][c:21]4[cH:22][cH:23][n:24]([C:31]([NH:30][c:33]5[cH:34][c:35]([C:39]([F:40])([F:41])[F:42])[cH:36][cH:37][cH:38]5)=[O:32])[c:25]4[cH:26][cH:27]3)[c:15]2[CH:16]1[CH3:17]