HRID95921

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID498716

未命名化合物

HCID10856744

7-(2-Aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one

C9H10N2O2S

结构：O=CCN(CCc1ccccc1)C(=O)CCOCCc1ccc(Br)cc1

HCID86625181

未命名化合物

PRODUCTS

生成物

结构：O=C(CCOCCc1ccc(Br)cc1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCc1ccccc1

HCID16035071

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-60841f35b1f848649b3ce0996693bcb1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Br:1][c:2]1[cH:3][cH:4][c:5]([CH2:8][CH2:9][O:10][CH2:11][CH2:12][C:13](=[O:14])[N:15]([CH2:16][CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH:25]=[O:26])[cH:6][cH:7]1.[C:46]([BH3-:47])#[N:48].[CH3:42][C:43](=[O:44])[OH:45].[CH3:50][OH:51].[ClH:27].[NH2:28][CH2:29][CH2:30][c:31]1[cH:32][cH:33][c:34]([OH:41])[c:35]2[nH:36][c:37](=[O:40])[s:38][c:39]12.[Na+:49].[OH2:52]>>[Br:1][c:2]1[cH:3][cH:4][c:5]([CH2:8][CH2:9][O:10][CH2:11][CH2:12][C:13](=[O:14])[N:15]([CH2:16][CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25][NH:28][CH2:29][CH2:30][c:31]2[cH:32][cH:33][c:34]([OH:41])[c:35]3[nH:36][c:37](=[O:40])[s:38][c:39]23)[cH:6][cH:7]1