HRID154908

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID342

m-Cresol

C7H8O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6422

未命名化合物

HCID7520

Benzene, (methylthio)-

C7H8S

HCID33645

Ethane-1,1-dithiol

C2H6S2

结构：CC(C)(C)c1csc(-c2cc3cc(Cn4cc(C#N)c5cc(OCc6ccccc6)ccc54)ccc3o2)n1

HCID19603814

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)c1csc(-c2cc3cc(Cn4cc(C#N)c5cc(O)ccc54)ccc3o2)n1

HCID19603711

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8d791eb7b7714bf78762311a636a48a7
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:66](=[O:67])([O-:68])[OH:69].[C:8]([CH3:9])([CH3:10])([CH3:11])[c:12]1[n:13][c:14](-[c:17]2[o:18][c:19]3[c:20]([cH:21]2)[cH:22][c:23]([CH2:26][n:27]2[cH:28][c:29]([C:44]#[N:45])[c:30]4[cH:31][c:32]([O:36][CH2:37][c:38]5[cH:39][cH:40][cH:41][cH:42][cH:43]5)[cH:33][cH:34][c:35]24)[cH:24][cH:25]3)[s:15][cH:16]1.[CH3:46][c:47]1[cH:48][c:49]([OH:50])[cH:51][cH:52][cH:53]1.[CH:62]([SH:63])([SH:64])[CH3:65].[Na+:70].[OH2:71].[OH:1][C:2]([C:3]([F:4])([F:5])[F:6])=[O:7].[c:54]1([S:55][CH3:56])[cH:57][cH:58][cH:59][cH:60][cH:61]1>>[C:8]([CH3:9])([CH3:10])([CH3:11])[c:12]1[n:13][c:14](-[c:17]2[o:18][c:19]3[c:20]([cH:21]2)[cH:22][c:23]([CH2:26][n:27]2[cH:28][c:29]([C:44]#[N:45])[c:30]4[cH:31][c:32]([OH:36])[cH:33][cH:34][c:35]24)[cH:24][cH:25]3)[s:15][cH:16]1