HRID157243

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6344

Dichloromethane

CH2Cl2

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID6485296

4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

C9H13NS

结构：COc1cc(C)c(S(=O)(=O)N2CCCCC2CCCC(=O)O)c(C)c1

HCID57477172

未命名化合物

PRODUCTS

生成物

结构：CCC1c2ccsc2CCN1C(=O)CCCC1CCCCN1S(=O)(=O)c1c(C)cc(OC)cc1C

HCID44252413

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c98654c3d31f473c812942ba22b9d670
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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