HRID92795

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID7500

Ethylbenzene

C8H10

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

HCID8900

Heptane

C7H16

HCID28123

Tetrahydroborate

H4B-

HCID28486

Lithium ion

Li+

HCID5062348

未命名化合物

HCID11019135

Methyl 4-methyloxane-4-carboxylate

C8H14O3

结构：Cc1cc(COc2ccc(S(C)(=O)=O)cc2)c2ccccc2n1

HCID23018021

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(COc2ccc(S(=O)(=O)CC(O)C3(C)CCOCC3)cc2)c2ccccc2n1

HCID68825179

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-38cba0486e354b1a88a8dd021001475a
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

[BH4-:47].[CH2:49]([c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)[CH3:56].[CH3:32][C:33]1([C:39](=[O:40])[O:41][CH3:42])[CH2:34][CH2:35][O:36][CH2:37][CH2:38]1.[CH3:43][C:44](=[O:45])[OH:46].[CH3:57][CH2:58][CH2:59][CH2:60][CH2:61][CH2:62][CH3:63].[CH3:64][CH2:65][CH2:66][CH2:67][CH2:68][CH3:69].[CH3:9][S:10](=[O:11])(=[O:12])[c:13]1[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]2[cH:20][c:21]([CH3:29])[n:22][c:23]3[cH:24][cH:25][cH:26][cH:27][c:28]23)[cH:30][cH:31]1.[CH:1]([N-:2][CH:3]([CH3:4])[CH3:5])([CH3:6])[CH3:7].[Li+:8].[Na+:48].[O:70]1[CH2:71][CH2:72][CH2:73][CH2:74]1.[OH2:75]>>[CH2:9]([S:10](=[O:11])(=[O:12])[c:13]1[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]2[cH:20][c:21]([CH3:29])[n:22][c:23]3[cH:24][cH:25][cH:26][cH:27][c:28]23)[cH:30][cH:31]1)[CH:39]([C:33]1([CH3:32])[CH2:34][CH2:35][O:36][CH2:37][CH2:38]1)[OH:40]