HRID159755

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID1031

1-Propanol

C3H8O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID2733959

4-(Methylthio)phenylboronic acid

C7H9BO2S

结构：CC1(C)CC(Nc2nccc(-c3ccc(CC(C)(C)C(C)(C)O)s3)n2)CC(C)(C)N1

HCID11464593

未命名化合物

HCID57936167

未命名化合物

PRODUCTS

生成物

结构：CSc1ccc(-c2ccnc(NC3CC(C)(C)NC(C)(C)C3)n2)cc1

HCID57936188

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3b90fde092664669bf9a295cdd34f80c
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

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