HRID292425

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID260

Hydrogen Bromide

BrH

HCID312

Chloride

Cl-

HCID7972

4-Methylmorpholine

C5H11NO

HCID8028

Tetrahydrofuran

C4H8O

HCID34228

4-Pyridineacetic acid

C7H7NO2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCNCC4)n3)ccc21

HCID58246461

未命名化合物

PRODUCTS

生成物

结构：CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C(=O)Cc5ccncc5)CC4)n3)ccc21

HCID58246474

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4eebcb3b3d2e4e6abeb110b2495b7bfb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[BrH:1].[CH2:56]1[O:57][CH2:58][CH2:59][CH2:60]1.[CH3:2][C:3]1([CH3:26])[c:4]2[cH:5][cH:6][c:7](-[c:15]3[n:16][c:17]([CH:20]4[CH2:21][CH2:22][NH:23][CH2:24][CH2:25]4)[s:18][cH:19]3)[cH:8][c:9]2[C:10]([CH3:13])([CH3:14])[CH2:11][CH2:12]1.[CH3:37][N:38]1[CH2:39][CH2:40][O:41][CH2:42][CH2:43]1.[Cl-:54].[NH4+:55].[OH:44][n:45]1[c:46]2[c:47]([cH:48][cH:49][cH:50][cH:51]2)[n:52][n:53]1.[n:27]1[cH:28][cH:29][c:30]([CH2:33][C:34](=[O:35])[OH:36])[cH:31][cH:32]1>>[CH3:2][C:3]1([CH3:26])[c:4]2[cH:5][cH:6][c:7](-[c:15]3[n:16][c:17]([CH:20]4[CH2:21][CH2:22][N:23]([C:34]([CH2:33][c:30]5[cH:29][cH:28][n:27][cH:32][cH:31]5)=[O:35])[CH2:24][CH2:25]4)[s:18][cH:19]3)[cH:8][c:9]2[C:10]([CH3:13])([CH3:14])[CH2:11][CH2:12]1