HRID1573999

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID3283

Diethyl Ether

C4H10O

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID18462

DL-10-Camphorsulfonic acid

C10H16O4S

HCID12454157

Phenylacetyl isothiocyanate

C9H7NOS

结构：CN(C)CCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N)cc3)ccn2)CC1

HCID23153174

未命名化合物

PRODUCTS

生成物

结构：CN(C)CCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)ccn2)CC1

HCID57677382

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-35d669c341a646fd894aa1da1f6a621b
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

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