HRID2318339

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID888

Magnesium cation

Mg+2

HCID923

Sodium ion

Na+

HCID1117

Sulfate

O4S-2

HCID6212

Chloroform

CHCl3

HCID498716

未命名化合物

HCID10899427

5-(Pyridin-3-yl)thiophene-2-carbaldehyde

C10H7NOS

结构：Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN)c1

HCID11761791

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCc2ccc(-c3cccnc3)s2)c1

HCID9938675

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c97daf4ba81d4a41b4c61e336a41b0d1
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:52]([BH3-:53])#[N:54].[CH3:60][OH:61].[CH3:62][C:63](=[O:64])[OH:65].[CH:56]([Cl:57])([Cl:58])[Cl:59].[Mg+2:33].[NH2:1][CH2:2][CH2:3][c:4]1[c:5](-[c:25]2[cH:26][c:27]([CH3:32])[cH:28][c:29]([CH3:31])[cH:30]2)[nH:6][c:7]2[cH:8][cH:9][c:10]([C:13]([C:14](=[O:15])[N:16]3[CH:17]4[CH2:18][CH2:19][CH:20]3[CH2:21][CH2:22]4)([CH3:23])[CH3:24])[cH:11][c:12]12.[Na+:55].[O-:34][S:35](=[O:36])(=[O:37])[O-:38].[n:39]1[cH:40][c:41](-[c:45]2[cH:46][cH:47][c:48]([CH:50]=[O:51])[s:49]2)[cH:42][cH:43][cH:44]1>>[NH:1]([CH2:2][CH2:3][c:4]1[c:5](-[c:25]2[cH:26][c:27]([CH3:32])[cH:28][c:29]([CH3:31])[cH:30]2)[nH:6][c:7]2[cH:8][cH:9][c:10]([C:13]([C:14](=[O:15])[N:16]3[CH:17]4[CH2:18][CH2:19][CH:20]3[CH2:21][CH2:22]4)([CH3:23])[CH3:24])[cH:11][c:12]12)[CH2:50][c:48]1[cH:47][cH:46][c:45](-[c:41]2[cH:40][n:39][cH:44][cH:43][cH:42]2)[s:49]1