HRID2332433

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6328

Methyl iodide

CH3I

HCID6348

Carbon disulfide

CS2

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID166653

Hydride

H-

结构：Cn1c(=O)c2c(ncn2-c2ccccc2C(O)C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)n(C)c1=O

HCID23536895

未命名化合物

PRODUCTS

生成物

结构：CSC(=S)OC(c1ccccc1-n1cnc2c1c(=O)n(C)c(=O)n2C)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C

HCID86591949

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e6b03dfdaaa344b69ebfd85ec54a86ef
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C:3]([CH3:4])([CH3:5])([CH3:6])[O:7][C:8](=[O:9])[N:10]1[CH:11]([CH:23]([OH:24])[c:25]2[c:26](-[n:31]3[cH:32][n:33][c:34]4[n:35]([CH3:43])[c:36](=[O:42])[n:37]([CH3:41])[c:38](=[O:40])[c:39]34)[cH:27][cH:28][cH:29][cH:30]2)[CH2:12][N:13]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:14][CH2:15]1.[CH3:47][I:48].[CH3:55][CH2:56][O:57][C:58](=[O:59])[CH3:60].[H-:1].[Na+:2].[O:49]1[CH2:50][CH2:51][CH2:52][CH2:53]1.[OH2:54].[S:44]=[C:45]=[S:46]>>[C:3]([CH3:4])([CH3:5])([CH3:6])[O:7][C:8](=[O:9])[N:10]1[CH:11]([CH:23]([O:24][C:45](=[S:44])[S:46][CH3:47])[c:25]2[c:26](-[n:31]3[cH:32][n:33][c:34]4[n:35]([CH3:43])[c:36](=[O:42])[n:37]([CH3:41])[c:38](=[O:40])[c:39]34)[cH:27][cH:28][cH:29][cH:30]2)[CH2:12][N:13]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:14][CH2:15]1