HRID139437

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID702

Ethanol

C2H6O

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID23925

Iron

结构：O=C(Nc1ccc(Sc2ccc(C(=O)Nc3cncc(F)c3)cc2[N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21

HCID67040786

未命名化合物

PRODUCTS

生成物

结构：Nc1cc(C(=O)Nc2cncc(F)c2)ccc1Sc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1

HCID67041003

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-816315b3e868463e968ac0469b81e1a4
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

[CH3:47][CH2:48][OH:49].[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[Cl-:45].[Fe:62].[NH4+:46].[O:50]1[CH2:51][CH2:52][CH2:53][CH2:54]1.[OH2:55].[cH:1]1[cH:2][cH:3][cH:4][c:5]2[c:13]1[CH:12]([CH2:14][O:15][C:16]([NH:17][c:18]1[cH:19][cH:20][c:21]([S:24][c:25]3[c:26]([N+:41]([O-:42])=[O:43])[cH:27][c:28]([C:31]([NH:32][c:33]4[cH:34][n:35][cH:36][c:37]([F:39])[cH:38]4)=[O:40])[cH:29][cH:30]3)[cH:22][cH:23]1)=[O:44])[c:11]1[c:6]-2[cH:7][cH:8][cH:9][cH:10]1>>[cH:1]1[cH:2][cH:3][cH:4][c:5]2[c:13]1[CH:12]([CH2:14][O:15][C:16]([NH:17][c:18]1[cH:19][cH:20][c:21]([S:24][c:25]3[c:26]([NH2:41])[cH:27][c:28]([C:31]([NH:32][c:33]4[cH:34][n:35][cH:36][c:37]([F:39])[cH:38]4)=[O:40])[cH:29][cH:30]3)[cH:22][cH:23]1)=[O:44])[c:11]1[c:6]-2[cH:7][cH:8][cH:9][cH:10]1