HRID145151

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID7914

Isopropyl ether

C6H14O

HCID8028

Tetrahydrofuran

C4H8O

HCID9322

Thiocyanate

CNS-

HCID5360545

Sodium

反应SMILES：CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(=O)s3)C2SC1

HCID21426457

未命名化合物

HCID178448769

未命名化合物

PRODUCTS

产物

反应SMILES：CC(C)(C)n1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(=O)s3)C2SC1

HCID21426455

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-d879affef5aa43cf9d1a4cd308f40d34
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

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