HRID87581

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID4775

4-Phenylbutyric acid

C10H12O2

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCNCC1)O2

HCID21997779

未命名化合物

PRODUCTS

生成物

结构：Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCN(C(=O)CCCc3ccccc3)CC1)O2

HCID22110999

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d5b0f9a538d54819a4ab0f4067e9fe70
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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