HRID1147727

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

3 次

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7972

4-Methylmorpholine

C5H11NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID22640710

未命名化合物

HCID22640738

未命名化合物

PRODUCTS

生成物

结构：COc1cc(NCCCNC(=O)c2cc3c(Cl)cc(Cl)cc3n2Cc2ccccc2)nc2ccccc12

HCID86591639

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3c0715e19d5d46ce8a01bb8e866ab8c4
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

[CH2:20]([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[n:27]1[c:28]([C:38](=[O:39])[OH:40])[cH:29][c:30]2[c:31]([Cl:37])[cH:32][c:33]([Cl:36])[cH:34][c:35]12.[CH3:3][O:4][c:5]1[cH:6][c:7]([NH:15][CH2:16][CH2:17][CH2:18][NH2:19])[n:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12.[CH3:42][N:43]([CH3:44])[CH2:45][CH2:46][CH2:47][N:48]=[C:49]=[N:50][CH2:51][CH3:52].[CH3:64][N:65]1[CH2:66][CH2:67][O:68][CH2:69][CH2:70]1.[CH3:73][N:74]([CH3:75])[CH:76]=[O:77].[ClH:1].[ClH:2].[ClH:41].[Na+:72].[OH-:71].[OH2:53].[OH2:78].[OH:54][n:55]1[c:56]2[cH:57][cH:58][cH:59][cH:60][c:61]2[n:62][n:63]1>>[CH3:3][O:4][c:5]1[cH:6][c:7]([NH:15][CH2:16][CH2:17][CH2:18][NH:19][C:38]([c:28]2[n:27]([CH2:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[c:35]3[c:30]([cH:29]2)[c:31]([Cl:37])[cH:32][c:33]([Cl:36])[cH:34]3)=[O:39])[n:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12