HRID302326

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID3283

Diethyl Ether

C4H10O

HCID6342

Acetonitrile

C2H3N

HCID9257

1H-1,2,4-Triazole

C2H3N3

HCID16028

Tetrabutylammonium

C16H36N+

HCID61778

Bisulfate anion

HO4S-

结构：CS(=O)(=O)OCCN1C2CCC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C1(c1ccccc1)CC2

HCID88039566

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：FC(F)(F)c1cc(COC2CCC3CCC2(c2ccccc2)N3CCn2cncn2)cc(C(F)(F)F)c1

HCID88039776

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-11b122c8ff63432b8c6d464d18b69f4b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH2:54]([N+:55]([CH2:56][CH2:57][CH2:58][CH3:59])([CH2:60][CH2:61][CH2:62][CH3:63])[CH2:64][CH2:65][CH2:66][CH3:67])[CH2:68][CH2:69][CH3:70].[CH3:46][C:47]#[N:48].[CH3:72][CH2:73][O:74][CH2:75][CH3:76].[ClH:45].[F:8][C:9]([c:10]1[cH:11][c:12]([CH2:20][O:21][CH:22]2[C:23]3([c:37]4[cH:38][cH:39][cH:40][cH:41][cH:42]4)[CH2:24][CH2:25][CH:26]([CH2:27][CH2:28]2)[N:29]3[CH2:30][CH2:31][O:32][S:33]([CH3:34])(=[O:35])=[O:36])[cH:13][c:14]([C:16]([F:17])([F:18])[F:19])[cH:15]1)([F:43])[F:44].[Na+:7].[OH-:6].[OH2:71].[S:49]([O-:50])([OH:51])(=[O:52])=[O:53].[nH:1]1[n:2][cH:3][n:4][cH:5]1>>[ClH:45].[n:1]1([CH2:31][CH2:30][N:29]2[C:23]3([c:37]4[cH:38][cH:39][cH:40][cH:41][cH:42]4)[CH:22]([O:21][CH2:20][c:12]4[cH:11][c:10]([C:9]([F:8])([F:43])[F:44])[cH:15][c:14]([C:16]([F:17])([F:18])[F:19])[cH:13]4)[CH2:28][CH2:27][CH:26]2[CH2:25][CH2:24]3)[n:2][cH:3][n:4][cH:5]1