HRID292223

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID31275

1,4-Dioxane

C4H8O2

结构：Cc1ccnc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cc(C3CC3)c2)n1

HCID58456230

未命名化合物

HCID67429606

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C1CCC(O)(c2ncc(-c3cc(Nc4nccc(C)n4)cc(C4CC4)c3)s2)CC1(C)C

HCID178498229

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2eee51e3ca5b43d9a008c3d461cb33c7
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

[C:52](=[O:53])([OH:54])[O-:55].[CH2:46]1[O:47][CH2:48][CH2:49][O:50][CH2:51]1.[CH3:27][O:28][C:29](=[O:30])[CH:31]1[C:32]([CH3:44])([CH3:45])[CH2:33][C:34]([OH:37])([c:38]2[s:39][c:40]([Br:43])[cH:41][n:42]2)[CH2:35][CH2:36]1.[CH:1]1([c:4]2[cH:5][c:6]([NH:19][c:20]3[n:21][cH:22][cH:23][c:24]([CH3:26])[n:25]3)[cH:7][c:8]([B:10]3[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]3)[cH:9]2)[CH2:2][CH2:3]1.[Na+:56].[OH2:57]>>[CH:1]1([c:4]2[cH:5][c:6]([NH:19][c:20]3[n:21][cH:22][cH:23][c:24]([CH3:26])[n:25]3)[cH:7][c:8](-[c:40]3[s:39][c:38]([C:34]4([OH:37])[CH2:33][C:32]([CH3:44])([CH3:45])[CH:31]([C:29]([O:28][CH3:27])=[O:30])[CH2:36][CH2:35]4)[n:42][cH:41]3)[cH:9]2)[CH2:2][CH2:3]1