HRID2127611

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID9845

Trifluoroacetic anhydride

C4F6O3

HCID16028

Tetrabutylammonium

C16H36N+

结构：CCC(O)C1C(N2CCN(C)CC2)=Nc2ccccc2N=C1N1CCN(C)CC1

HCID10023817

1-[2,4-bis (4-methyl-1-piperazinyl)-3H-[1,5]benzodiazepin-3-yl]-1-propanol

C22H34N6O

PRODUCTS

生成物

结构：CCC=C1C(N2CCN(C)CC2)=Nc2ccccc2N=C1N1CCN(C)CC1

HCID10249228

3H-1,5-Benzodiazepine, 2,4-bis(4-methyl-1-piperazinyl)-3-propylidene-

C22H32N6

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-28cdbb8cb4364372b8e8332104ba14b2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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