HRID1216348

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID21890860

2-Methoxybenzeneacetyl isothiocyanate

C10H9NO2S

结构：CS(=O)(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)cc1

HCID58772875

未命名化合物

结构：CN(CCn1cc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)cn1)C(=O)OC(C)(C)C

HCID59457747

未命名化合物

PRODUCTS

生成物

结构：COc1ccccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cnn(CCN(C)C(=O)OC(C)(C)C)c4)sc23)c(F)c1

HCID59424686

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ad34d22f4161422e8f44454fdb8eb1e7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH3:75][O:76][c:77]1[c:78]([CH2:83][C:84](=[O:85])[N:86]=[C:87]=[S:88])[cH:79][cH:80][cH:81][cH:82]1.[F:35][c:36]1[cH:37][c:38]([NH:39][C:40]([NH:41][C:42](=[O:43])[CH2:44][c:45]2[cH:46][cH:47][cH:48][cH:49][cH:50]2)=[S:51])[cH:52][cH:53][c:54]1[O:55][c:56]1[cH:57][cH:58][n:59][c:60]2[cH:61][c:62](-[c:63]3[cH:64][cH:65][c:66]([S:67]([CH3:68])(=[O:69])=[O:70])[cH:71][cH:72]3)[s:73][c:74]12.[NH2:1][c:2]1[cH:3][c:4]([F:34])[c:5]([O:6][c:7]2[c:8]3[c:9]([n:10][cH:11][cH:12]2)[cH:13][c:14](-[c:16]2[cH:17][n:18][n:19]([CH2:21][CH2:22][N:23]([C:24]([O:25][C:26]([CH3:27])([CH3:28])[CH3:29])=[O:30])[CH3:31])[cH:20]2)[s:15]3)[cH:32][cH:33]1>>[NH:1]([c:2]1[cH:3][c:4]([F:34])[c:5]([O:6][c:7]2[c:8]3[c:9]([n:10][cH:11][cH:12]2)[cH:13][c:14](-[c:16]2[cH:17][n:18][n:19]([CH2:21][CH2:22][N:23]([C:24]([O:25][C:26]([CH3:27])([CH3:28])[CH3:29])=[O:30])[CH3:31])[cH:20]2)[s:15]3)[cH:32][cH:33]1)[C:87]([NH:86][C:84]([CH2:83][c:78]1[c:77]([O:76][CH3:75])[cH:82][cH:81][cH:80][cH:79]1)=[O:85])=[S:88]