HRID170654

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID18066

1-Aminotetralin

C10H13N

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(=O)NC(C(=O)N1CCC2C1C(C(=O)O)CN2S(C)(=O)=O)C1CCCCC1)N(C)C(=O)OC(C)(C)C

HCID67280901

未命名化合物

PRODUCTS

生成物

结构：CC(C(=O)NC(C(=O)N1CCC2C1C(C(=O)NC1CCCc3ccccc31)CN2S(C)(=O)=O)C1CCCCC1)N(C)C(=O)OC(C)(C)C

HCID67281619

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4ea160bcabe0407f8ee1bd73b1ea3a18
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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