HRID1132177

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

结构：COC(=O)c1ccc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1

HCID59178754

未命名化合物

结构：CC(c1cccc2ccccc12)N(CC1CCNCC1c1ccccc1)C(=O)OC(C)(C)C

HCID72536010

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(NC(=O)N2CCC(CN(C(=O)OC(C)(C)C)C(C)c3cccc4ccccc34)C(c3ccccc3)C2)c(Cl)c1

HCID178498189

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bb8cd151be574b84aa271ab26e2ea5ea
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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