HRID147085

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

2 次

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID7679

Benzeneacetyl chloride

C8H7ClO

HCID7914

Isopropyl ether

C6H14O

结构：CC1(C)SC2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1c1nnn[nH]1

HCID178431823

未命名化合物

PRODUCTS

生成物

结构：CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1c1nnn[nH]1

HCID178431828

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c8710655cbb74783a96b1158ffc74fde
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:68][C:69](=[O:70])[CH3:71].[CH:61]([O:62][CH:63]([CH3:64])[CH3:65])([CH3:66])[CH3:67].[Na+:49].[OH-:48].[OH2:1].[OH2:60].[c:13]1([C:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[NH:32][CH:33]2[CH:34]3[N:35]([CH:36]([c:41]4[n:42][n:43][n:44][nH:45]4)[C:37]([CH3:39])([CH3:40])[S:38]3)[C:46]2=[O:47])[cH:27][cH:28][cH:29][cH:30][cH:31]1.[c:2]1([CH3:3])[cH:4][cH:5][c:6]([S:7]([OH:8])(=[O:9])=[O:10])[cH:11][cH:12]1.[c:50]1([CH2:56][C:57](=[O:58])[Cl:59])[cH:51][cH:52][cH:53][cH:54][cH:55]1>>[NH:32]([CH:33]1[CH:34]2[N:35]([CH:36]([c:41]3[nH:42][n:43][n:44][n:45]3)[C:37]([CH3:39])([CH3:40])[S:38]2)[C:46]1=[O:47])[C:57]([CH2:56][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)=[O:58]