HRID102532

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

结构：CC(C)(C(N)=O)N1CCN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1

HCID57494012

未命名化合物

HCID67341765

未命名化合物

PRODUCTS

生成物

结构：Cc1oc2ccccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(C)(C)C(N)=O)CC3)cc2n1

HCID59605875

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-43b8b83beefe47d2a3e5e3935df74dde
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

[CH3:30][C:31]1([CH3:32])[C:33]([CH3:34])([CH3:35])[O:36][B:37]([c:38]2[c:39]([CH3:47])[o:40][c:41]3[c:42]2[cH:43][cH:44][cH:45][cH:46]3)[O:48]1.[CH3:56][C:57](=[O:58])[O-:59].[CH3:60][C:61]#[N:62].[CH3:64][CH2:65][O:66][C:67]([CH3:68])=[O:69].[Cl:1][c:2]1[n:3][c:4]([N:24]2[CH2:25][CH2:26][O:27][CH2:28][CH2:29]2)[c:5]2[c:6]([n:7]1)[cH:8][c:9]([CH2:11][N:12]1[CH2:13][CH2:14][N:15]([C:18]([C:19](=[O:20])[NH2:21])([CH3:22])[CH3:23])[CH2:16][CH2:17]1)[s:10]2.[K+:55].[Na+:49].[Na+:50].[O-:51][C:52](=[O:53])[O-:54].[OH2:63]>>[c:2]1(-[c:38]2[c:39]([CH3:47])[o:40][c:41]3[c:42]2[cH:43][cH:44][cH:45][cH:46]3)[n:3][c:4]([N:24]2[CH2:25][CH2:26][O:27][CH2:28][CH2:29]2)[c:5]2[c:6]([n:7]1)[cH:8][c:9]([CH2:11][N:12]1[CH2:13][CH2:14][N:15]([C:18]([C:19](=[O:20])[NH2:21])([CH3:22])[CH3:23])[CH2:16][CH2:17]1)[s:10]2