HRID665036

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID8028

Tetrahydrofuran

C4H8O

HCID2733392

4-(Trifluoromethylthio)phenyl isocyanate

C8H4F3NOS

结构：CCOC(Cc1ccc(OCCc2ccc(N)cc2)cc1)C(=O)O

HCID22988713

未命名化合物

PRODUCTS

生成物

结构：CCOC(Cc1ccc(OCCc2ccc(NC(=O)Nc3ccc(SC(F)(F)F)cc3)cc2)cc1)C(=O)O

HCID22988751

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-191036abb4c14352a498d0d649849211
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH3:48][OH:49].[Cl:45][CH2:46][Cl:47].[ClH:1].[F:31][C:32]([S:33][c:34]1[cH:35][cH:36][c:37]([N:40]=[C:41]=[O:42])[cH:38][cH:39]1)([F:43])[F:44].[NH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:9][CH2:10][O:11][c:12]2[cH:13][cH:14][c:15]([CH2:18][CH:19]([C:20](=[O:21])[OH:22])[O:23][CH2:24][CH3:25])[cH:16][cH:17]2)[cH:7][cH:8]1.[Na+:26].[O:50]1[CH2:51][CH2:52][CH2:53][CH2:54]1.[OH:27][C:28](=[O:29])[O-:30]>>[NH:2]([c:3]1[cH:4][cH:5][c:6]([CH2:9][CH2:10][O:11][c:12]2[cH:13][cH:14][c:15]([CH2:18][CH:19]([C:20](=[O:21])[OH:22])[O:23][CH2:24][CH3:25])[cH:16][cH:17]2)[cH:7][cH:8]1)[C:41]([NH:40][c:37]1[cH:36][cH:35][c:34]([S:33][C:32]([F:31])([F:43])[F:44])[cH:39][cH:38]1)=[O:42]