HRID292597

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID19660

Carbonate

CO3-2

结构：CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1

HCID4642098

tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridine-1(2H)-carboxylate

C16H28BNO4

结构：FC(F)(F)c1ccc(-c2[nH]c(C3=CCN(c4ncccc4C(F)(F)F)CC3)nc2Cl)cc1

HCID178506119

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CC=C(c2nc(C3=CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)CC1

HCID178451795

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1de8229da8a44d8b8393ddd56f155c44
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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