HRID189435

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID7912

Diisopropylamine

C6H15N

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

HCID81646

2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-

C6H12N2O

HCID59570968

未命名化合物

HCID178418339

Butyllithium

C4H9Li

结构：ICC1CCC2(C1)OC(c1ccccc1)C(c1ccccc1)O2

HCID178506577

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C(CC1CCC2(C1)OC(c1ccccc1)C(c1ccccc1)O2)c1ccc(S(=O)(=O)C2CC2)c(Br)c1

HCID72329196

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-92c73673075b4ea0a837d7890a17313a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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