HRID2341228

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

结构：COCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CSCc4ccccc4)nc32)C(O)C1O

HCID18348485

未命名化合物

PRODUCTS

生成物

结构：COCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CS(=O)(=O)Cc4ccccc4)nc32)C(O)C1O

HCID18348426

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b49941b65d0741c89525448771438d4d
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

[C:44]([OH:45])(=[O:46])[O-:47].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[S:8][CH2:9][c:10]1[n:11][c:12]([NH:29][CH2:30][CH:31]([c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[c:13]2[n:14][cH:15][n:16]([CH:19]3[O:20][CH:21]([CH2:26][O:27][CH3:28])[CH:22]([OH:25])[CH:23]3[OH:24])[c:17]2[n:18]1.[CH3:53][C:54](=[O:55])[CH3:56].[CH3:57][CH2:58][O:59][C:60](=[O:61])[CH3:62].[Cl:49][CH2:50][Cl:51].[Na+:48].[OH2:52]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[S:8]([CH2:9][c:10]1[n:11][c:12]([NH:29][CH2:30][CH:31]([c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[c:13]2[n:14][cH:15][n:16]([CH:19]3[O:20][CH:21]([CH2:26][O:27][CH3:28])[CH:22]([OH:25])[CH:23]3[OH:24])[c:17]2[n:18]1)(=[O:45])=[O:52]