HRID185999

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

结构：CC(C)(C)N1CC(C(=O)O)C(c2ccc(F)cc2F)C1

HCID22640765

未命名化合物

结构：CCC(NC(=O)OCc1ccccc1)c1cc(C)c(C)cc1C1CCN(C(=O)OC(C)(C)C)CC1

HCID178457968

未命名化合物

PRODUCTS

生成物

结构：CCC(NC(=O)OCc1ccccc1)c1cc(C)c(C)cc1C1CCN(C(=O)C2CN(C(C)(C)C)CC2c2ccc(F)cc2F)CC1

HCID178457967

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a7a7154e88a0424eb9c4605c74ac1a03
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:47]([CH3:48])([CH3:49])([CH3:50])[N:51]1[CH2:52][CH:53]([C:64]([OH:65])=[O:66])[CH:54]([c:56]2[c:57]([F:63])[cH:58][c:59]([F:62])[cH:60][cH:61]2)[CH2:55]1.[CH2:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[O:9][C:10](=[O:11])[NH:12][CH:13]([CH2:14][CH3:15])[c:16]1[c:17]([CH:24]2[CH2:25][CH2:26][N:27]([C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[CH2:28][CH2:29]2)[cH:18][c:19]([CH3:23])[c:20]([CH3:22])[cH:21]1.[CH3:91][CH2:92][O:93][C:94]([CH3:95])=[O:96].[CH:37]([N:38]([CH2:39][CH3:40])[CH:41]([CH3:42])[CH3:43])([CH3:44])[CH3:45].[Cl:97][CH2:98][Cl:99].[ClH:1].[ClH:46].[OH2:100].[P-:67]([F:68])([F:69])([F:70])([F:71])([F:72])[F:73].[n:74]1([O:75][C:76]([N:77]([CH3:78])[CH3:79])=[N+:80]([CH3:81])[CH3:82])[c:83]2[n:84][cH:85][cH:86][cH:87][c:88]2[n:89][n:90]1>>[CH2:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[O:9][C:10](=[O:11])[NH:12][CH:13]([CH2:14][CH3:15])[c:16]1[c:17]([CH:24]2[CH2:25][CH2:26][N:27]([C:30](=[O:31])[CH:53]3[CH2:52][N:51]([C:47]([CH3:48])([CH3:49])[CH3:50])[CH2:55][CH:54]3[c:56]3[c:57]([F:63])[cH:58][c:59]([F:62])[cH:60][cH:61]3)[CH2:28][CH2:29]2)[cH:18][c:19]([CH3:23])[c:20]([CH3:22])[cH:21]1