HRID2133878

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

3 次

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID19660

Carbonate

CO3-2

反应SMILES：COCCOCOc1c(OC)cc(C=CC=CC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1OC

HCID54283397

未命名化合物

PRODUCTS

产物

反应SMILES：COc1cc(C=CC=CC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O

HCID86741624

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-f09e602b15844a84ac3ce540e8b34efb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应SMILES

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