HRID2323300

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID25043

2,1,3-Benzoxadiazole, 4-chloro-7-nitro-

C6H2ClN3O3

结构：CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CCCCCNC)s2)cc1

HCID58302502

未命名化合物

PRODUCTS

生成物

结构：CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CCCCCN(C)c3ccc([N+](=O)[O-])c4nonc34)s2)cc1

HCID58302639

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-548783d1b3a443eab2027aa046122442
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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