HRID2335574

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8028

Tetrahydrofuran

C4H8O

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：CN(c1cccc2cc(C(=O)O)[nH]c12)S(=O)(=O)c1cccs1

HCID57475951

未命名化合物

结构：CC(C)(C)OC(=O)N1CCC(CN)(SCc2ccccc2)CC1

HCID57475999

未命名化合物

PRODUCTS

生成物

结构：CN(c1cccc2cc(C(=O)NCC3(SCc4ccccc4)CCN(C(=O)OC(C)(C)C)CC3)[nH]c12)S(=O)(=O)c1cccs1

HCID59135656

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cb6ecccd02404543a23f4cfeef006ec8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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