HRID156729

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6412

Methyl hydrogen sulfate

CH4O4S

结构：CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3C(CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)CC12C

HCID178475260

未命名化合物

PRODUCTS

生成物

结构：COc1ccc2c(c1)CCC1C2C(CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)CC2(C)C(OC(C)=O)CCC12

HCID178487082

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4bd0eb3417e9474889e205c06b1ffbbf
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])[O:4][CH:5]1[C:6]2([CH3:7])[CH:8]([CH2:9][CH2:10]1)[CH:11]1[CH2:12][CH2:13][c:14]3[cH:15][c:16]([OH:45])[cH:17][cH:18][c:19]3[CH:20]1[CH:21]([CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][S:32](=[O:33])(=[O:34])[CH2:35][CH2:36][CH2:37][C:38]([C:39]([F:40])([F:41])[F:42])([F:43])[F:44])[CH2:22]2.[C:53](=[O:54])([OH:55])[O-:56].[CH3:46][O:47][S:48](=[O:49])(=[O:50])[OH:51].[CH3:58][C:59](=[O:60])[CH3:61].[ClH:52].[Na+:57].[OH2:62]>>[C:1]([CH3:2])(=[O:3])[O:4][CH:5]1[C:6]2([CH3:7])[CH:8]([CH2:9][CH2:10]1)[CH:11]1[CH2:12][CH2:13][c:14]3[cH:15][c:16]([O:45][CH3:46])[cH:17][cH:18][c:19]3[CH:20]1[CH:21]([CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][S:32](=[O:33])(=[O:34])[CH2:35][CH2:36][CH2:37][C:38]([C:39]([F:40])([F:41])[F:42])([F:43])[F:44])[CH2:22]2