HRID670839

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

3 次

HCID3283

Diethyl Ether

C4H10O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID31275

1,4-Dioxane

C4H8O2

HCID73768

1-Isocyanato-4-(trifluoromethyl)benzene

C8H4F3NO

结构：Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCN)cc3)cc21

HCID86587774

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCNC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)cc21

HCID18537567

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-01b6161f5ec147cda6df32a32b1a93fa
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

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