HRID284706

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID23925

Iron

结构：CC(C)CN(CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1)S(C)(=O)=O

HCID178448997

未命名化合物

PRODUCTS

生成物

结构：CC(C)CN(CC1CN(S(=O)(=O)c2ccc(N)s2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1)S(C)(=O)=O

HCID123194474

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ff18bdde43fa4581b1411bc8bc02959f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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