HRID143948

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID73916

Methyl 4-chloroformylbutyrate

C6H9ClO3

结构：CCOC(=O)CCCCCNC(=O)Nc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(C(=N)NC(=O)OC(C)(C)C)sc3SC)c2)c(N)c1

HCID145857638

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCCCCNC(=O)Nc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(C(=N)NC(=O)OC(C)(C)C)sc3SC)c2)c(NC(=O)CCCC(=O)OC)c1

HCID145857701

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a5a75f72982b480daba3a053288940fd
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

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