HRID177873

反应详情

EQUATION

反应方程式

REACTANTS

反应物

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+

HCID17039435

3-Amino-3-(4-chlorophenyl)propan-1-ol

C9H12ClNO

结构：CC(C)(C)OC(=O)NCC1(C(=O)O)CCN(c2ncnc3[nH]ccc23)CC1

HCID44604221

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NCC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1

HCID91229934

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-82b95bc013ca4d6383a20c674ce6b893
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:13]([CH3:14])([CH3:15])([CH3:16])[O:17][C:18](=[O:19])[NH:20][CH2:21][C:22]1([C:37](=[O:38])[OH:39])[CH2:23][CH2:24][N:25]([c:28]2[c:29]3[c:30]([n:31][cH:32][n:33]2)[nH:34][cH:35][cH:36]3)[CH2:26][CH2:27]1.[CH3:73][CH2:74][O:75][C:76]([CH3:77])=[O:78].[CH:40]([N:41]([CH2:42][CH3:43])[CH:44]([CH3:45])[CH3:46])([CH3:47])[CH3:48].[NH2:1][CH:2]([CH2:3][CH2:4][OH:5])[c:6]1[cH:7][cH:8][c:9]([Cl:12])[cH:10][cH:11]1.[P-:49]([F:50])([F:51])([F:52])([F:53])([F:54])[F:55].[n:56]1([O:57][C:58]([N:59]([CH3:60])[CH3:61])=[N+:62]([CH3:63])[CH3:64])[c:65]2[n:66][cH:67][cH:68][cH:69][c:70]2[n:71][n:72]1>>[NH:1]([CH:2]([CH2:3][CH2:4][OH:5])[c:6]1[cH:7][cH:8][c:9]([Cl:12])[cH:10][cH:11]1)[C:37]([C:22]1([CH2:21][NH:20][C:18]([O:17][C:13]([CH3:14])([CH3:15])[CH3:16])=[O:19])[CH2:23][CH2:24][N:25]([c:28]2[c:29]3[c:30]([n:31][cH:32][n:33]2)[nH:34][cH:35][cH:36]3)[CH2:26][CH2:27]1)=[O:38]