HRID1118178

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

3 次

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID15908

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

C8H17N3

HCID69020

Acetamide, 2-amino-

C2H6N2O

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：COc1c(CC#N)c2c(c3c1OC(C)(C)C3)C(c1cccc(C(=O)O)c1)=NC(C)(C)C2

HCID22343763

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：COc1c(CC#N)c2c(c3c1OC(C)(C)C3)C(c1cccc(C(=O)NCC(N)=O)c1)=NC(C)(C)C2

HCID22344294

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-edf4b44bec5a49708b5e7696510f4f43
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

[C:32](#[N:33])[CH2:34][c:35]1[c:36]2[c:41]([c:42]3[c:43]([c:44]1[O:45][CH3:46])[O:47][C:48]([CH3:50])([CH3:51])[CH2:49]3)[C:40]([c:52]1[cH:53][c:54]([C:55](=[O:56])[OH:57])[cH:58][cH:59][cH:60]1)=[N:39][C:38]([CH3:61])([CH3:62])[CH2:37]2.[CH2:20]([N:21]=[C:22]=[N:23][CH2:24][CH2:25][CH2:26][N:27]([CH3:28])[CH3:29])[CH3:30].[CH3:12][CH2:13][N:14]([CH2:15][CH3:16])[CH2:17][CH3:18].[CH3:69][N:70]([CH3:71])[CH:72]=[O:73].[ClH:19].[ClH:31].[ClH:63].[NH2:64][CH2:65][C:66](=[O:67])[NH2:68].[OH2:1].[OH2:74].[OH:2][n:3]1[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[n:10][n:11]1>>[C:32](#[N:33])[CH2:34][c:35]1[c:36]2[c:41]([c:42]3[c:43]([c:44]1[O:45][CH3:46])[O:47][C:48]([CH3:50])([CH3:51])[CH2:49]3)[C:40]([c:52]1[cH:53][c:54]([C:55](=[O:57])[NH:64][CH2:65][C:66](=[O:67])[NH2:68])[cH:58][cH:59][cH:60]1)=[N:39][C:38]([CH3:61])([CH3:62])[CH2:37]2.[ClH:19]