HRID667096

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID19660

Carbonate

CO3-2

HCID31374

Dimethylacetamide

C4H9NO

HCID75806

Phosphine, tricyclohexyl-

C18H33P

HCID2735611

3-(4-Bromophenyl)propionitrile

C9H8BrN

反应SMILES：Cc1c(CN2CCN(c3nccnc3Cl)CC2)cnn1C

HCID59438216

未命名化合物

PRODUCTS

产物

HCID313

Hydrochloric Acid

ClH

反应SMILES：Cc1c(CN2CCN(c3nccnc3-c3ccc(CCC#N)cc3)CC2)cnn1C

HCID59321849

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-898e9258fe004632843a2a06aed79d26
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

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