HRID156998

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

结构：CCCc1c(CSc2nnc(SCc3ccc(C(=O)OCC)cc3)s2)ccc(C(C)=O)c1O

HCID14839462

未命名化合物

PRODUCTS

生成物

结构：CCCc1c(CSc2nnc(SCc3ccc(C(=O)O)cc3)s2)ccc(C(C)=O)c1O

HCID3065384

Benzoic acid, 4-(((5-(((4-acetyl-3-hydroxy-2-propylphenyl)methyl)thio)-1,3,4-thiadiazol-2-yl)thio)methyl)-

C22H22N2O4S3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cc2f6144be014df9ac024b3a856f2300
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:1]([CH3:2])(=[O:3])[c:4]1[c:5]([OH:33])[c:6]([CH2:30][CH2:31][CH3:32])[c:7]([CH2:8][S:9][c:10]2[n:11][n:12][c:13]([S:15][CH2:16][c:17]3[cH:18][cH:19][c:20]([C:21](=[O:22])[O:23][CH2:24][CH3:25])[cH:26][cH:27]3)[s:14]2)[cH:28][cH:29]1.[CH3:34][OH:35].[Na+:42].[O:36]1[CH2:37][CH2:38][CH2:39][CH2:40]1.[OH-:41].[OH2:43]>>[C:1]([CH3:2])(=[O:3])[c:4]1[c:5]([OH:33])[c:6]([CH2:30][CH2:31][CH3:32])[c:7]([CH2:8][S:9][c:10]2[n:11][n:12][c:13]([S:15][CH2:16][c:17]3[cH:18][cH:19][c:20]([C:21](=[O:22])[OH:23])[cH:26][cH:27]3)[s:14]2)[cH:28][cH:29]1