HRID1222793

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID6344

Dichloromethane

CH2Cl2

HCID6371

Phosgene

CCl2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID11435800

未命名化合物

HCID178446636

未命名化合物

PRODUCTS

生成物

结构：CCCCC(NC(=O)OCC1(CSc2nccn2C)CCC1)C(O)C(=O)NC(C)c1ccccc1

HCID178446742

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-23f62067221e4a9490ee501439970360
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH3:1][n:2]1[c:3]([S:7][CH2:8][C:9]2([CH2:13][OH:14])[CH2:10][CH2:11][CH2:12]2)[n:4][cH:5][cH:6]1.[CH3:52][c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1.[CH3:64][CH2:65][O:66][C:67](=[O:68])[CH3:69].[CH:38]([N:39]([CH2:40][CH3:41])[CH:42]([CH3:43])[CH3:44])([CH3:45])[CH3:46].[Cl-:48].[Cl:15][C:16]([Cl:17])=[O:18].[Cl:49][CH2:50][Cl:51].[NH2:19][CH:20]([CH:21]([C:22](=[O:23])[NH:24][CH:25]([CH3:26])[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1)[OH:33])[CH2:34][CH2:35][CH2:36][CH3:37].[Na+:47].[O:59]1[CH2:60][CH2:61][CH2:62][CH2:63]1>>[CH3:1][n:2]1[c:3]([S:7][CH2:8][C:9]2([CH2:13][O:14][C:16](=[O:18])[NH:19][CH:20]([CH:21]([C:22](=[O:23])[NH:24][CH:25]([CH3:26])[c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[OH:33])[CH2:34][CH2:35][CH2:36][CH3:37])[CH2:10][CH2:11][CH2:12]2)[n:4][cH:5][cH:6]1