HRID95859

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6422

未命名化合物

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID76809

N-((1,1-Dimethylethoxy)carbonyl)-beta-alanine

C8H15NO4

HCID81531

Diisopropylethylamine

C8H19N

结构：CC(C)CC(N)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1

HCID77798178

未命名化合物

PRODUCTS

生成物

结构：CC(C)CC(NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1

HCID77568931

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-57b34579ea154f9f89b485e7e74554ef
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

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][C:11](=[O:12])[OH:13].[CH3:15][N:16]([CH3:17])[CH2:18][CH2:19][CH2:20][N:21]=[C:22]=[N:23][CH2:24][CH3:25].[CH:37]([N:38]([CH2:39][CH3:40])[CH:41]([CH3:42])[CH3:43])([CH3:44])[CH3:45].[ClH:14].[F:46][C:47]([F:48])([F:49])[C:50]([OH:51])=[O:52].[NH2:53][CH:54]([CH2:55][CH:56]([CH3:57])[CH3:58])[C:59](=[O:60])[O:61][CH2:62][CH2:63][O:64][c:65]1[cH:66][cH:67][c:68](-[c:71]2[c:72]([C:98]#[N:99])[c:73]([S:84][CH2:85][c:86]3[n:87][c:88](-[c:91]4[cH:92][cH:93][c:94]([Cl:97])[cH:95][cH:96]4)[s:89][cH:90]3)[n:74][c:75]([N:79]3[CH2:80][CH2:81][CH2:82][CH2:83]3)[c:76]2[C:77]#[N:78])[cH:69][cH:70]1.[O:100]=[CH:101][N:102]([CH3:103])[CH3:104].[OH2:105].[OH2:26].[OH:27][n:28]1[c:29]2[cH:30][cH:31][cH:32][cH:33][c:34]2[n:35][n:36]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][C:11](=[O:13])[NH:53][CH:54]([CH2:55][CH:56]([CH3:57])[CH3:58])[C:59](=[O:60])[O:61][CH2:62][CH2:63][O:64][c:65]1[cH:66][cH:67][c:68](-[c:71]2[c:72]([C:98]#[N:99])[c:73]([S:84][CH2:85][c:86]3[n:87][c:88](-[c:91]4[cH:92][cH:93][c:94]([Cl:97])[cH:95][cH:96]4)[s:89][cH:90]3)[n:74][c:75]([N:79]3[CH2:80][CH2:81][CH2:82][CH2:83]3)[c:76]2[C:77]#[N:78])[cH:69][cH:70]1