HRID695594

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID16028

Tetrabutylammonium

C16H36N+

HCID28179

Fluoride

F-

结构：CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)ncnc2n1

HCID67040609

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(N)cc3)ncnc2n1

HCID67040227

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-df9fa66eba9c4081ac5bd51aa9526650
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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