HRID97539

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID6395

Methanesulfonic acid

CH4O3S

HCID9322

Thiocyanate

CNS-

HCID19660

Carbonate

CO3-2

结构：CC1(C)CN(C2CC3(C)C(CCC4C5CCC(C(=O)CCl)C5(C)CC(=O)C43)CC2O)CCO1

HCID178428177

未命名化合物

PRODUCTS

生成物

结构：CC1(C)CN(C2CC3(C)C(CCC4C5CCC(C(=O)CSC#N)C5(C)CC(=O)C43)CC2O)CCO1

HCID178428181

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-27b7eedd20334679981611ae883b74e4
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

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