HRID667492

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID68152

3-Hydroxypropionic acid

C3H6O3

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

结构：CC(C)(C)OC(=O)N(CC1CN(c2cc(F)c(C3=CCNCC3)c(F)c2)C(=O)O1)c1ccon1

HCID178453103

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N(CC1CN(c2cc(F)c(C3=CCN(C(=O)CCO)CC3)c(F)c2)C(=O)O1)c1ccon1

HCID178453105

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-45d20fa75b004af3b0c7ebeba5191127
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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