HRID165080

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID26255

Tetrafluoroborate

BF4-

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

HCID2733401

3-fluoro-4-methoxybenzoic acid

C8H7FO3

结构：CNC(=O)c1cc(Oc2ccc3c(c2)CC(N)CC3)ccn1

HCID58902439

未命名化合物

PRODUCTS

生成物

结构：CNC(=O)c1cc(Oc2ccc3c(c2)CC(NC(=O)c2ccc(OC)c(F)c2)CC3)ccn1

HCID58902460

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-76339b077a4c448cbab3d17b908242a8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[B-:44]([F:45])([F:46])([F:47])[F:48].[CH:35]([N:36]([CH2:37][CH3:38])[CH:39]([CH3:40])[CH3:41])([CH3:42])[CH3:43].[F:23][c:24]1[cH:25][c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31][c:32]1[O:33][CH3:34].[NH2:1][CH:2]1[CH2:3][CH2:4][c:5]2[cH:6][cH:7][c:8]([O:12][c:13]3[cH:14][c:15]([C:19](=[O:20])[NH:21][CH3:22])[n:16][cH:17][cH:18]3)[cH:9][c:10]2[CH2:11]1.[OH2:66].[n:49]1([O:50][C:51]([N:52]([CH3:53])[CH3:54])=[N+:55]([CH3:56])[CH3:57])[c:58]2[cH:59][cH:60][cH:61][cH:62][c:63]2[n:64][n:65]1>>[NH:1]([CH:2]1[CH2:3][CH2:4][c:5]2[cH:6][cH:7][c:8]([O:12][c:13]3[cH:14][c:15]([C:19](=[O:20])[NH:21][CH3:22])[n:16][cH:17][cH:18]3)[cH:9][c:10]2[CH2:11]1)[C:27]([c:26]1[cH:25][c:24]([F:23])[c:32]([O:33][CH3:34])[cH:31][cH:30]1)=[O:28]