HRID304661

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

2 次

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID19660

Carbonate

CO3-2

HCID82129

Carbonochloridic acid, 4-nitrophenyl ester

C7H4ClNO4

HCID11379587

3-piperidin-4-yl-1,3,4,5-tetrahydro-1,3-benzdiazepin-2-one

C14H19N3O

结构：NC1CCC(c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21

HCID69175829

未命名化合物

PRODUCTS

生成物

结构：O=C(NC1CCC(c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC(N2CCc3ccccc3NC2=O)CC1

HCID178521873

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6f898441f1c142feb71307afba7f32d4
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

[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH3:7].[Cl:32][C:33](=[O:34])[O:35][c:36]1[cH:37][cH:38][c:39]([N+:40]([O-:41])=[O:42])[cH:43][cH:44]1.[ClH:45].[F:8][c:9]1[c:10]([CH:16]2[CH2:17][CH2:18][CH:19]([NH2:31])[c:20]3[n:21]([c:23]([CH2:26][C:27]([F:28])([F:29])[F:30])[cH:24][n:25]3)[CH2:22]2)[cH:11][cH:12][cH:13][c:14]1[F:15].[NH:46]1[CH2:47][CH2:48][CH:49]([N:52]2[C:53](=[O:63])[NH:54][c:55]3[c:56]([cH:59][cH:60][cH:61][cH:62]3)[CH2:57][CH2:58]2)[CH2:50][CH2:51]1.[Na+:64].[Na+:65].[O-:66][C:67](=[O:68])[O-:69].[O:70]1[CH2:71][CH2:72][CH2:73][CH2:74]1>>[F:8][c:9]1[c:10]([CH:16]2[CH2:17][CH2:18][CH:19]([NH:31][C:33](=[O:34])[N:46]3[CH2:47][CH2:48][CH:49]([N:52]4[C:53](=[O:63])[NH:54][c:55]5[c:56]([cH:59][cH:60][cH:61][cH:62]5)[CH2:57][CH2:58]4)[CH2:50][CH2:51]3)[c:20]3[n:21]([c:23]([CH2:26][C:27]([F:28])([F:29])[F:30])[cH:24][n:25]3)[CH2:22]2)[cH:11][cH:12][cH:13][c:14]1[F:15]