HRID683607

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

结构：CC(C)(C)OC(=O)NC(CC(=O)O)Cc1ccc(Br)cc1

HCID53397991

未命名化合物

HCID66785057

未命名化合物

PRODUCTS

生成物

结构：COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21

HCID77190932

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9bd54a785540491fa6c60d8e0f181547
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:21][c:22]1[cH:23][cH:24][c:25]([CH2:28][CH:29]([CH2:30][C:31](=[O:32])[OH:33])[NH:34][C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41])[cH:26][cH:27]1.[CH3:1][O:2][CH2:3][CH2:4][CH2:5][n:6]1[c:7]([CH:15]2[CH2:16][NH:17][CH2:18][CH2:19][CH2:20]2)[n:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2.[O:67]=[CH:68][N:69]([CH3:70])[CH3:71].[OH2:66].[P-:42]([F:43])([F:44])([F:45])([F:46])([F:47])[F:48].[n:49]1([O:50][C:51]([N:52]([CH3:53])[CH3:54])=[N+:55]([CH3:56])[CH3:57])[c:58]2[n:59][cH:60][cH:61][cH:62][c:63]2[n:64][n:65]1>>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][n:6]1[c:7]([CH:15]2[CH2:16][N:17]([C:31]([CH2:30][CH:29]([CH2:28][c:25]3[cH:24][cH:23][c:22]([Br:21])[cH:27][cH:26]3)[NH:34][C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41])=[O:32])[CH2:18][CH2:19][CH2:20]2)[n:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2