HRID1122272

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID750220

3-(1H-tetrazol-1-yl)benzoic acid

C8H6N4O2

结构：CCOCCn1c(NC2CCN(CCC3(c4ccccc4)CCNC3)CC2)nc2ccccc21

HCID22009100

未命名化合物

PRODUCTS

生成物

结构：CCOCCn1c(NC2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cccc(-n5cnnn5)c4)C3)CC2)nc2ccccc21

HCID20642263

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-01ea616f7ac04825ad1b2b33e6d94ebb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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