HRID830843

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

结构：Cc1ccccc1-c1nc2n(c1Br)-c1cccnc1Nc1ccccc1-2

HCID67504296

未命名化合物

结构：CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CCC1

HCID69087614

未命名化合物

PRODUCTS

生成物

结构：Cc1ccccc1-c1nc2n(c1-c1ccc(C3(NC(=O)OC(C)(C)C)CCC3)c(F)c1)-c1cccnc1Nc1ccccc1-2

HCID69087650

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4ea22d751bce4cfcad4b5ed2eb756ffa
来源数据集: Test data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Test data from https://doi.org/10.1039/C8SC04228D

反应 SMILES

[Br:1][c:2]1[c:3](-[c:20]2[c:21]([CH3:26])[cH:22][cH:23][cH:24][cH:25]2)[n:4][c:5]2[n:6]1-[c:7]1[c:8]([n:16][cH:17][cH:18][cH:19]1)[NH:9][c:10]1[c:11]-2[cH:12][cH:13][cH:14][cH:15]1.[C:30](=[O:31])([OH:32])[O-:33].[CH3:27][CH2:28][OH:29].[CH3:63][c:64]1[cH:65][cH:66][cH:67][cH:68][cH:69]1.[F:35][c:36]1[c:37]([C:51]2([NH:55][C:56]([O:57][C:58]([CH3:59])([CH3:60])[CH3:61])=[O:62])[CH2:52][CH2:53][CH2:54]2)[cH:38][cH:39][c:40]([B:42]2[O:43][C:44]([CH3:45])([CH3:46])[C:47]([CH3:48])([CH3:49])[O:50]2)[cH:41]1.[Na+:34]>>[c:2]1(-[c:40]2[cH:39][cH:38][c:37]([C:51]3([NH:55][C:56]([O:57][C:58]([CH3:59])([CH3:60])[CH3:61])=[O:62])[CH2:52][CH2:53][CH2:54]3)[c:36]([F:35])[cH:41]2)[c:3](-[c:20]2[c:21]([CH3:26])[cH:22][cH:23][cH:24][cH:25]2)[n:4][c:5]2[n:6]1-[c:7]1[c:8]([n:16][cH:17][cH:18][cH:19]1)[NH:9][c:10]1[c:11]-2[cH:12][cH:13][cH:14][cH:15]1