HRID2311354

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID181649

3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy-

C5H4N4O

HCID2736942

1-[(1-methylpiperidin-4-yl)methyl]piperazine

C11H23N3

结构：CS(=O)(=O)c1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCC(=O)O)o1

HCID23061745

未命名化合物

PRODUCTS

生成物

结构：CN1CCC(CN2CCN(C(=O)CCc3oc(-n4ccnc4S(C)(=O)=O)nc3-c3ccc(Cl)cc3)CC2)CC1

HCID21088430

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5351e8e17fd14282bd68a839d61a13e5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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