HRID1541506

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID1049

Pyridine

C5H5N

HCID6344

Dichloromethane

CH2Cl2

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID9845

Trifluoroacetic anhydride

C4F6O3

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-1da7b3590c6c4a94943cfe7dd125b61c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[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].[CH3:66][OH:67].[Cl:63][CH2:64][Cl:65].[F:43][C:44]([F:45])([F:46])[C:47]([O:48][C:49](=[O:50])[C:51]([F:52])([F:53])[F:54])=[O:55].[Na+:57].[O:58]1[CH2:59][CH2:60][CH2:61][CH2:62]1.[OH-:56].[cH:37]1[cH:38][cH:39][n:40][cH:41][cH:42]1>>[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