HRID1112800

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID11391618

2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde

C10H7F3N4O2

结构：O=C(OCc1ccccc1)N1CCN2C(CNCC2C(c2ccccc2)c2ccccc2)C1

HCID22674509

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC2CN(C(=O)OCc3ccccc3)CCN2C(C(c2ccccc2)c2ccccc2)C1

HCID22674658

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-825111482a2844d8be16739314162391
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

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