HRID2128174

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6268

(+/-)-Mercaptosuccinic acid

C4H6O4S

HCID8857

Ethyl acetate

C4H8O2

HCID1116164

benzyl beta-alaninate

C10H13NO2

HCID11636865

未命名化合物

PRODUCTS

生成物

结构：CC(C)CC=C1CCC2(CC1)SC(CC(=O)O)C(=O)N2CCC(=O)OCc1ccccc1

HCID22467150

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-285b48d0e4724aeebbb0df5341f59c04
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH3:1][CH:2]([CH2:3][CH:4]=[C:5]1[CH2:6][CH2:7][C:8](=[O:11])[CH2:9][CH2:10]1)[CH3:12].[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH3:41].[CH3:43][c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1.[ClH:35].[NH2:13][CH2:14][CH2:15][C:16](=[O:17])[O:18][CH2:19][c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1.[OH2:42].[SH:26][CH:27]([C:28](=[O:29])[OH:30])[CH2:31][C:32](=[O:33])[OH:34]>>[CH3:1][CH:2]([CH2:3][CH:4]=[C:5]1[CH2:6][CH2:7][C:8]2([CH2:9][CH2:10]1)[N:13]([CH2:14][CH2:15][C:16](=[O:17])[O:18][CH2:19][c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)[C:28](=[O:29])[CH:27]([CH2:31][C:32](=[O:33])[OH:34])[S:26]2)[CH3:12]