HRID89532

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID6344

Dichloromethane

CH2Cl2

HCID26255

Tetrafluoroborate

BF4-

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

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

HCID4164897

N-(tert-Butoxycarbonyl)-4-chlorophenylalanine

C14H18ClNO4

HCID68758726

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(Br)cnc3[nH]ncc23)CC1

HCID68758741

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-50f2dcdd14af4951a6b2bc56c216b3d0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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