HRID1551739

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

结构：O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2cc(NC(=O)N3CCCC3)ncn2)c(F)c1

HCID11248939

未命名化合物

HCID12259960

phenylacetyl isocyanate

C9H7NO2

结构：Nc1ccc(Oc2ccnc(NC(=O)N3CCCC3)c2)cc1Cl

HCID23153533

未命名化合物

PRODUCTS

生成物

结构：O=C(Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CCCC3)c2)cc1Cl

HCID57677481

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f502041a702d4ed2b6630d2973fa70ba
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH3:37][OH:38].[CH3:39][N:40]([CH3:41])[CH:42]=[O:43].[CH3:79][CH2:80][O:81][C:82](=[O:83])[CH3:84].[F:44][c:45]1[cH:46][c:47]([NH:48][C:49]([NH:50][C:51](=[O:52])[CH2:53][c:54]2[cH:55][cH:56][cH:57][cH:58][cH:59]2)=[S:60])[cH:61][cH:62][c:63]1[O:64][c:65]1[n:66][cH:67][n:68][c:69]([NH:70][C:71]([N:72]2[CH2:73][CH2:74][CH2:75][CH2:76]2)=[O:77])[cH:78]1.[NH2:1][c:2]1[c:3]([Cl:23])[cH:4][c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14](=[O:15])[N:16]3[CH2:17][CH2:18][CH2:19][CH2:20]3)[n:10][cH:11][cH:12]2)[cH:21][cH:22]1.[OH2:36].[c:24]1([CH2:30][C:31](=[O:32])[N:33]=[C:34]=[O:35])[cH:25][cH:26][cH:27][cH:28][cH:29]1>>[NH:1]([c:2]1[c:3]([Cl:23])[cH:4][c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14](=[O:15])[N:16]3[CH2:17][CH2:18][CH2:19][CH2:20]3)[n:10][cH:11][cH:12]2)[cH:21][cH:22]1)[C:34]([NH:33][C:31]([CH2:30][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)=[O:32])=[O:35]