HRID300048

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID447

3-Chlorobenzoic acid

C7H5ClO2

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID28486

Lithium ion

Li+

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

结构：NCC(NC(=O)c1c(Cl)cc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O

HCID178511359

未命名化合物

PRODUCTS

生成物

结构：O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)NC(CNC(=O)c2cccc(Cl)c2)C(=O)O)c(Cl)c1

HCID178522971

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ead580b042614c5cac5b73a3247c9f21
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

[CH3:85][N:86]([CH3:87])[CH:88]=[O:89].[CH:1]([N:2]([CH:3]([CH3:4])[CH3:5])[CH2:6][CH3:7])([CH3:8])[CH3:9].[Li+:84].[NH2:10][CH2:11][CH:12]([NH:13][C:14]([c:15]1[c:16]([Cl:33])[cH:17][c:18]([C:22](=[O:23])[NH:24][CH2:25][c:26]2[cH:27][c:28]([OH:32])[cH:29][cH:30][cH:31]2)[cH:19][c:20]1[Cl:21])=[O:34])[C:35](=[O:36])[OH:37].[OH-:83].[OH2:82].[OH:38][C:39](=[O:40])[c:41]1[cH:42][cH:43][cH:44][c:45]([Cl:46])[cH:47]1.[OH:72][n:73]1[c:74]2[c:75]([cH:76][cH:77][cH:78][cH:79]2)[n:80][n:81]1.[P-:48]([F:49])([F:50])([F:51])([F:52])([F:53])[F:54].[n:55]1([O:56][C:57]([N:58]([CH3:59])[CH3:60])=[N+:61]([CH3:62])[CH3:63])[c:64]2[cH:65][cH:66][cH:67][cH:68][c:69]2[n:70][n:71]1>>[NH:10]([CH2:11][CH:12]([NH:13][C:14]([c:15]1[c:16]([Cl:33])[cH:17][c:18]([C:22](=[O:23])[NH:24][CH2:25][c:26]2[cH:27][c:28]([OH:32])[cH:29][cH:30][cH:31]2)[cH:19][c:20]1[Cl:21])=[O:34])[C:35](=[O:36])[OH:37])[C:39](=[O:38])[c:41]1[cH:42][cH:43][cH:44][c:45]([Cl:46])[cH:47]1