HRID156207

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID7918

Acetic anhydride

C4H6O3

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID14284

N,N-Dimethylpyridin-4-amine

C7H10N2

HCID21941403

未命名化合物

结构：O=C(OCc1ccc([N+](=O)[O-])cc1)C1=CSC2C(Br)C(=O)N12

HCID68443335

未命名化合物

PRODUCTS

生成物

结构：CC(=O)OC(c1cn2c(n1)CN(C)C(=O)C2)C1(Br)C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CSC21

HCID68443372

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-165bca686afa4173b8cf3af91df4d7a0
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

[CH2:69]1[O:70][CH2:71][CH2:72][CH2:73]1.[CH3:14][C:15]#[N:16].[CH3:1][N:2]1[CH2:3][c:4]2[n:5]([cH:9][c:10]([CH:12]=[O:13])[n:11]2)[CH2:6][C:7]1=[O:8].[CH3:39][C:40](=[O:41])[O:42][C:43](=[O:44])[CH3:45].[CH3:46][N:47]([CH3:48])[c:49]1[cH:50][cH:51][n:52][cH:53][cH:54]1.[CH3:55][CH2:56][O:57][C:58](=[O:59])[CH3:60].[CH3:62][CH2:63][N:64]([CH2:65][CH3:66])[CH2:67][CH3:68].[N+:17](=[O:18])([O-:19])[c:20]1[cH:21][cH:22][c:23]([CH2:24][O:25][C:26](=[O:27])[C:28]2=[CH:34][S:33][CH:32]3[N:29]2[C:30](=[O:36])[CH:31]3[Br:35])[cH:37][cH:38]1.[OH2:61]>>[CH3:1][N:2]1[CH2:3][c:4]2[n:5]([cH:9][c:10]([CH:12]([O:13][C:40]([CH3:39])=[O:41])[C:31]3([Br:35])[C:30](=[O:36])[N:29]4[C:28]([C:26]([O:25][CH2:24][c:23]5[cH:22][cH:21][c:20]([N+:17](=[O:18])[O-:19])[cH:38][cH:37]5)=[O:27])=[CH:34][S:33][CH:32]43)[n:11]2)[CH2:6][C:7]1=[O:8]