HRID156191

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

结构：Clc1ccc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1CBr

HCID77260054

未命名化合物

HCID178511842

未命名化合物

PRODUCTS

生成物

结构：N#CCc1cc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1Cl

HCID67994956

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-63dc4cb869b74a80b142eab2307d823c
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

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