HRID99432

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID813

Potassium cation

K+

HCID962

Water

H2O

HCID6344

Dichloromethane

CH2Cl2

HCID9886

Hexafluorophosphate ion

F6P-

HCID61778

Bisulfate anion

HO4S-

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)C(Nc1cc(F)cc(C(F)(F)F)c1)C(=O)O

HCID59319365

未命名化合物

结构：CCC1CC1(NC(=O)C1CC(OC(=O)N2Cc3cccc(Cl)c3C2)CN1)C(=O)NS(=O)(=O)C1CC1

HCID76547872

未命名化合物

PRODUCTS

生成物

结构：CCC1CC1(NC(=O)C1CC(OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)C(Nc1cc(F)cc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

HCID59319397

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d11cec79d1ed445697d9b7e6f9f22602
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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