HRID2310159

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3145400

[3-(1H-Benzoimidazol-2-yl)-propyl]-methyl-amine

C11H15N3

结构：COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C

HCID5230270

未命名化合物

HCID5460341

Calcium

结构：Cc1ccc(S(=O)(=O)OCCC2(O)CCc3cc(F)ccc3C2C(C)C)cc1

HCID54277959

未命名化合物

PRODUCTS

生成物

结构：CC(C)C1c2ccc(F)cc2CCC1(O)CCN(C)CCCc1nc2ccccc2[nH]1

HCID54487328

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-630a219ab1114750bac513ae05453988
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

[CH3:2][O:3][CH2:4][C:5](=[O:6])[O:7][C:8]1([CH2:22][CH2:23][N:24]([CH3:25])[CH2:26][CH2:27][CH2:28][c:29]2[n:30][c:31]3[c:32]([nH:33]2)[cH:34][cH:35][cH:36][cH:37]3)[CH:9]([CH:19]([CH3:20])[CH3:21])[c:10]2[cH:11][cH:12][c:13]([F:18])[cH:14][c:15]2[CH2:16][CH2:17]1.[Ca:1].[F:38][c:39]1[cH:40][c:41]2[c:42]([cH:43][cH:44]1)[CH:45]([CH:46]([CH3:47])[CH3:48])[C:49]([CH2:50][CH2:51][O:52][S:53]([c:54]1[cH:55][cH:56][c:57]([CH3:58])[cH:59][cH:60]1)(=[O:61])=[O:62])([OH:63])[CH2:64][CH2:65]2.[nH:66]1[c:67]2[cH:68][cH:69][cH:70][cH:71][c:72]2[n:73][c:74]1[CH2:75][CH2:76][CH2:77][NH:78][CH3:79]>>[OH:7][C:8]1([CH2:22][CH2:23][N:24]([CH3:25])[CH2:26][CH2:27][CH2:28][c:29]2[nH:30][c:31]3[c:32]([n:33]2)[cH:34][cH:35][cH:36][cH:37]3)[CH:9]([CH:19]([CH3:20])[CH3:21])[c:10]2[cH:11][cH:12][c:13]([F:18])[cH:14][c:15]2[CH2:16][CH2:17]1