HRID151313

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

3 次

HCID887

Methanol

CH4O

HCID1049

Pyridine

C5H5N

HCID8471

Triethylamine

C6H15N

HCID14284

N,N-Dimethylpyridin-4-amine

C7H10N2

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID2762732

(4-Methylpiperazin-1-yl)acetic acid

C7H14N2O2

结构：CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(N)sc4c3)c2)c1

HCID57387331

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(CC(=O)Nc2nc3ccc(Oc4cccc(NC(=O)c5cccc(C(C)(C)C#N)c5)c4)cc3s2)CC1

HCID58349067

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3d491e20a8b34a1db1ea91f134b80f73
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

[CH2:53]([N:54]=[C:55]=[N:56][CH2:57][CH2:58][CH2:59][N:60]([CH3:61])[CH3:62])[CH3:63].[CH3:34][N:35]1[CH2:36][CH2:37][N:38]([CH2:41][C:42](=[O:43])[OH:44])[CH2:39][CH2:40]1.[CH3:45][CH2:46][N:47]([CH2:48][CH3:49])[CH2:50][CH3:51].[CH3:70][N:71]([CH3:72])[c:73]1[cH:74][cH:75][n:76][cH:77][cH:78]1.[CH3:79][OH:80].[ClH:32].[ClH:33].[ClH:52].[NH2:1][c:2]1[s:3][c:4]2[c:5]([n:6]1)[cH:7][cH:8][c:9]([O:11][c:12]1[cH:13][c:14]([NH:18][C:19]([c:20]3[cH:21][c:22]([C:26]([CH3:27])([CH3:28])[C:29]#[N:30])[cH:23][cH:24][cH:25]3)=[O:31])[cH:15][cH:16][cH:17]1)[cH:10]2.[cH:64]1[cH:65][cH:66][n:67][cH:68][cH:69]1>>[NH:1]([c:2]1[s:3][c:4]2[c:5]([n:6]1)[cH:7][cH:8][c:9]([O:11][c:12]1[cH:13][c:14]([NH:18][C:19]([c:20]3[cH:21][c:22]([C:26]([CH3:27])([CH3:28])[C:29]#[N:30])[cH:23][cH:24][cH:25]3)=[O:31])[cH:15][cH:16][cH:17]1)[cH:10]2)[C:42]([CH2:41][N:38]1[CH2:37][CH2:36][N:35]([CH3:34])[CH2:40][CH2:39]1)=[O:43]