HRID119435

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

HCID3283

Diethyl Ether

C4H10O

HCID6342

Acetonitrile

C2H3N

HCID7679

Benzeneacetyl chloride

C8H7ClO

HCID8857

Ethyl acetate

C4H8O2

HCID9322

Thiocyanate

CNS-

HCID12454157

Phenylacetyl isothiocyanate

C9H7NOS

结构：CN1CCN(CCCN(C)C(=O)Nc2cc(Oc3ccc(N)cc3F)ccn2)CC1

HCID23153352

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(CCCN(C)C(=O)Nc2cc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccn2)CC1

HCID57677398

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d7f169f232894d4db8172c600efd2b20
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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