HRID1135181

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID6422

未命名化合物

HCID8471

Triethylamine

C6H15N

HCID57989152

未命名化合物

结构：CC(C)(C)OC(=O)N(Cc1ccc(OCCOS(C)(=O)=O)cc1)CC(O)c1ccc(O)c2[nH]c(=O)sc12

HCID76698050

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1nc(C(=O)N2CCOC3(CCN(CCOc4ccc(CN(CC(O)c5ccc(O)c6[nH]c(=O)sc56)C(=O)OC(C)(C)C)cc4)CC3)C2)cs1

HCID67292060

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e3e75982592b4a139a1ebf916f45ba2b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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