HRID691593

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

HCID6328

Methyl iodide

CH3I

HCID7912

Diisopropylamine

C6H15N

HCID8028

Tetrahydrofuran

C4H8O

HCID28486

Lithium ion

Li+

HCID5062348

未命名化合物

结构：O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

HCID44194981

未命名化合物

HCID178418339

Butyllithium

C4H9Li

PRODUCTS

生成物

结构：CC(OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

HCID44194128

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-da7e405d4beb4c2cab88ba265454328a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH2:8]([Li:9])[CH2:10][CH2:11][CH3:12].[CH3:61][I:62].[CH:1]([NH:2][CH:3]([CH3:4])[CH3:5])([CH3:6])[CH3:7].[CH:53]([N-:54][CH:55]([CH3:56])[CH3:57])([CH3:58])[CH3:59].[Cl-:63].[ClH:65].[Li+:60].[N+:13](=[O:14])([O-:15])[c:16]1[c:17]([C:49]([F:50])([F:51])[F:52])[cH:18][c:19]([NH:22][CH:23]2[CH2:24][CH2:25][CH:26]([O:29][CH2:30][C:31](=[O:32])[N:33]3[CH2:34][CH2:35][N:36]([c:39]4[cH:40][cH:41][c:42]([C:45]([F:46])([F:47])[F:48])[cH:43][cH:44]4)[CH2:37][CH2:38]3)[CH2:27][CH2:28]2)[cH:20][cH:21]1.[NH4+:64].[O:66]1[CH2:67][CH2:68][CH2:69][CH2:70]1>>[CH3:1][CH:30]([O:29][CH:26]1[CH2:25][CH2:24][CH:23]([NH:22][c:19]2[cH:18][c:17]([C:49]([F:50])([F:51])[F:52])[c:16]([N+:13](=[O:14])[O-:15])[cH:21][cH:20]2)[CH2:28][CH2:27]1)[C:31](=[O:32])[N:33]1[CH2:34][CH2:35][N:36]([c:39]2[cH:40][cH:41][c:42]([C:45]([F:46])([F:47])[F:48])[cH:43][cH:44]2)[CH2:37][CH2:38]1