HRID700727

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID223

Ammonia ion (NH4+)

H4N+

HCID6371

Phosgene

CCl2O

HCID11781

1H-Indole, 1-methyl-

C9H9N

结构：COc1cc(-n2nc(C3CCNCC3)c3ncnc(N)c32)ccc1NC(=O)c1cc2ccccc2n1C

HCID10006025

未命名化合物

结构：CC(C)(C)OC(=O)N1CCC(c2nn(-c3ccc(N)cc3)c3c(N)ncnc23)CC1

HCID68518101

未命名化合物

PRODUCTS

生成物

结构：Cn1c(C(=O)Nc2ccc(-n3nc(C4CCNCC4)c4ncnc(N)c43)cc2)cc2ccccc21

HCID10434694

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-76bc9a6d37d64c73b23413298ee0c501
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:31]([Cl:32])([Cl:33])=[O:34].[CH3:35][n:36]1[c:37]2[c:38]([cH:39][cH:40][cH:41][cH:42]2)[cH:43][cH:44]1.[CH3:83][C:84](=[O:85])[O-:86].[NH2:1][c:2]1[c:3]2[n:4](-[c:5]3[cH:6][cH:7][c:8]([NH2:9])[cH:10][cH:11]3)[n:12][c:13]([CH:14]3[CH2:15][CH2:16][N:17]([C:18]([O:19][C:20]([CH3:21])([CH3:22])[CH3:23])=[O:24])[CH2:25][CH2:26]3)[c:27]2[n:28][cH:29][n:30]1.[NH2:45][c:46]1[c:47]2[c:48]([n:49][cH:50][n:51]1)[c:52]([CH:76]1[CH2:77][CH2:78][NH:79][CH2:80][CH2:81]1)[n:53][n:54]2-[c:55]1[cH:56][c:57]([O:74][CH3:75])[c:58]([NH:61][C:62](=[O:63])[c:64]2[n:65]([CH3:73])[c:66]3[cH:67][cH:68][cH:69][cH:70][c:71]3[cH:72]2)[cH:59][cH:60]1.[NH4+:82]>>[NH2:45][c:46]1[c:47]2[c:48]([n:49][cH:50][n:51]1)[c:52]([CH:76]1[CH2:77][CH2:78][NH:79][CH2:80][CH2:81]1)[n:53][n:54]2-[c:55]1[cH:56][cH:57][c:58]([NH:61][C:62](=[O:63])[c:64]2[n:65]([CH3:73])[c:66]3[cH:67][cH:68][cH:69][cH:70][c:71]3[cH:72]2)[cH:59][cH:60]1