HRID144645

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8018

2-Methoxyethylamine

C3H9NO

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：CC(C)(C)OC(=O)N1CCC(CNc2nc3c(C(=O)O)cccc3[nH]2)CC1

HCID69066193

未命名化合物

PRODUCTS

生成物

结构：COCCNC(=O)c1cccc2[nH]c(NCC3CCN(C(=O)OC(C)(C)C)CC3)nc12

HCID69066152

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ed77dfa8584941e5aa37b05ba58a00fb
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:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:14][NH:15][c:16]2[n:17][c:18]3[c:19]([nH:20]2)[cH:21][cH:22][cH:23][c:24]3[C:25](=[O:26])[OH:27])[CH2:12][CH2:13]1.[CH2:45]([N:46]=[C:47]=[N:48][CH2:49][CH2:50][CH2:51][N:52]([CH3:53])[CH3:54])[CH3:55].[CH3:39][O:40][CH2:41][CH2:42][NH2:43].[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[CH3:68][N:69]([CH3:70])[CH:71]=[O:72].[ClH:44].[O:63]1[CH2:64][CH2:65][CH2:66][CH2:67]1.[OH2:28].[OH2:62].[OH:29][n:30]1[c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[n:37][n:38]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:14][NH:15][c:16]2[n:17][c:18]3[c:19]([nH:20]2)[cH:21][cH:22][cH:23][c:24]3[C:25](=[O:27])[NH:43][CH2:42][CH2:41][O:40][CH3:39])[CH2:12][CH2:13]1