HRID2329529

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID947

Nitrogen

HCID1140

Toluene

C7H8

HCID6386

tert-Butyl alcohol

C4H10O

HCID4574913

未命名化合物

HCID5360545

Sodium

结构：CCOC(=O)CCN(c1ccc2c(c1)CCC2)c1nc(SC)ncc1C(=O)OCC

HCID25222876

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C1CN(c2ccc3c(c2)CCC3)c2nc(SC)ncc2C1=O

HCID25222877

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-06bed87b3ea74435a9cf2a57df2e761f
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:48]([OH:49])([CH3:50])([CH3:51])[CH3:52].[CH2:4]([O:5][C:7](=[O:8])[c:9]1[c:10]([N:17]([c:18]2[cH:19][c:20]3[c:24]([cH:25][cH:26]2)[CH2:23][CH2:22][CH2:21]3)[CH2:27][CH2:28][C:29](=[O:30])[O:31][CH2:32][CH3:33])[n:11][c:12]([S:15][CH3:16])[n:13][cH:14]1)[CH3:6].[CH3:34][C:35]([CH3:36])([O-:37])[CH3:38].[CH3:41][c:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1.[ClH:40].[N:2]#[N:3].[Na+:39].[Na:1]>>[C:7]1(=[O:8])[c:9]2[c:10]([n:11][c:12]([S:15][CH3:16])[n:13][cH:14]2)[N:17]([c:18]2[cH:19][c:20]3[c:24]([cH:25][cH:26]2)[CH2:23][CH2:22][CH2:21]3)[CH2:27][CH:28]1[C:29](=[O:30])[O:31][CH2:32][CH3:33]