HRID126598

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID24386

Thionyl chloride

Cl2OS

结构：CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3CCC)cc1

HCID11430166

未命名化合物

HCID18971660

4-[(Pyridin-2-yl)sulfanyl]aniline

C11H10N2S

PRODUCTS

生成物

结构：CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(Sc4ccccn4)cc2)CCN3CCC)cc1

HCID69521330

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b5e2e03d2a4044c48a5e012d2e746f00
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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