HRID1120511

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID82129

Carbonochloridic acid, 4-nitrophenyl ester

C7H4ClNO4

HCID1653580

1-(Propan-2-yl)-1,3-dihydro-2H-benzimidazol-2-one

C10H12N2O

结构：CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(C(=O)O)CCOCC3)CC2)c2ccccc21

HCID11712263

未命名化合物

HCID68584095

未命名化合物

PRODUCTS

生成物

结构：CC(C)n1c(=O)n(C(=O)NCC2CCN(CC(C)(C)C(=O)OCc3ccccc3)CC2)c2ccccc21

HCID68585579

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-332defb22bb543d3885d198ceef4d65b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH2:35]([c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1)[O:42][C:43](=[O:44])[C:45]([CH2:46][N:47]1[CH2:48][CH2:49][CH:50]([CH2:53][NH2:54])[CH2:51][CH2:52]1)([CH3:55])[CH3:56].[CH3:14][CH2:15][N:16]([CH2:17][CH3:18])[CH2:19][CH3:20].[CH3:96][OH:97].[CH:1]([n:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[nH:9][c:10]1=[O:11])([CH3:12])[CH3:13].[CH:57]([CH3:58])([CH3:59])[n:60]1[c:61](=[O:89])[n:62]([C:69](=[O:70])[NH:71][CH2:72][CH:73]2[CH2:74][CH2:75][N:76]([CH2:77][C:78]3([C:79]([OH:80])=[O:81])[CH2:82][CH2:83][O:84][CH2:85][CH2:86]3)[CH2:87][CH2:88]2)[c:63]2[c:64]1[cH:65][cH:66][cH:67][cH:68]2.[Cl:21][C:22]([O:23][c:24]1[cH:25][cH:26][c:27]([N+:28]([O-:29])=[O:30])[cH:31][cH:32]1)=[O:33].[Cl:93][CH2:94][Cl:95].[ClH:34].[ClH:90].[Na+:92].[OH-:91]>>[CH2:35]([c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1)[O:42][C:43](=[O:44])[C:45]([CH2:46][N:47]1[CH2:48][CH2:49][CH:50]([CH2:53][NH:54][C:69]([n:62]2[c:61](=[O:89])[n:60]([CH:57]([CH3:58])[CH3:59])[c:64]3[c:63]2[cH:68][cH:67][cH:66][cH:65]3)=[O:70])[CH2:51][CH2:52]1)([CH3:55])[CH3:56]