HRID1147678

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

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)OC(=O)N1CCC(N)(C(=O)NC2(c3ccccn3)CC2)CC1

HCID58431060

未命名化合物

结构：CC1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C(=O)O)n21

HCID67389827

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCC(NC(=O)c2cnc3n2C(C)(Cc2ccc(C#N)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)(C(=O)NC2(c3ccccn3)CC2)CC1

HCID178452118

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ef36aab6d8a041d79aa51c27486af875
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](#[N:2])[c:3]1[cH:4][cH:5][c:6]([CH2:7][C:8]2([CH3:28])[C:9](=[O:27])[N:10]([c:19]3[cH:20][c:21]([Cl:26])[cH:22][c:23]([Cl:25])[cH:24]3)[c:11]3[n:12]2[c:13]([C:16](=[O:17])[OH:18])[cH:14][n:15]3)[cH:29][cH:30]1.[C:31]([CH3:32])([CH3:33])([CH3:34])[O:35][C:36](=[O:37])[N:38]1[CH2:39][CH2:40][C:41]([C:44]([NH:45][C:46]2([c:49]3[n:50][cH:51][cH:52][cH:53][cH:54]3)[CH2:47][CH2:48]2)=[O:55])([NH2:56])[CH2:42][CH2:43]1.[CH:81]([N:82]([CH:83]([CH3:84])[CH3:85])[CH2:86][CH3:87])([CH3:88])[CH3:89].[O:90]=[CH:91][N:92]([CH3:93])[CH3:94].[OH2:95].[P-:57]([F:58])([F:59])([F:60])([F:61])([F:62])[F:63].[n:64]1([O:65][C:66]([N:67]([CH3:68])[CH3:69])=[N+:70]([CH3:71])[CH3:72])[c:73]2[n:74][cH:75][cH:76][cH:77][c:78]2[n:79][n:80]1>>[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([CH2:7][C:8]2([CH3:28])[C:9](=[O:27])[N:10]([c:19]3[cH:20][c:21]([Cl:26])[cH:22][c:23]([Cl:25])[cH:24]3)[c:11]3[n:12]2[c:13]([C:16](=[O:18])[NH:56][C:41]2([C:44]([NH:45][C:46]4([c:49]5[n:50][cH:51][cH:52][cH:53][cH:54]5)[CH2:47][CH2:48]4)=[O:55])[CH2:40][CH2:39][N:38]([C:36]([O:35][C:31]([CH3:32])([CH3:33])[CH3:34])=[O:37])[CH2:43][CH2:42]2)[cH:14][n:15]3)[cH:29][cH:30]1