HRID1562543

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID143452

tert-Butyl piperazine-1-carboxylate

C9H18N2O2

HCID4641409

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

C10H15N6O+

结构：O=C(O)c1ccc(N(CCO)C(=O)c2cc3c(s2)-c2ccccc2OCC3)c(Cl)c1

HCID57900330

3-Chloro-4-[[(4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)carbonyl](2-hydroxyethyl)amino]benzoic acid

C22H18ClNO5S

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(N(CCO)C(=O)c3cc4c(s3)-c3ccccc3OCC4)c(Cl)c2)CC1

HCID86634847

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e33bb6e45f7a4d7a980951fea6ea12fe
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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