HRID154362

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

HCID6342

Acetonitrile

C2H3N

HCID6422

未命名化合物

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

结构：CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O

HCID294904

2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C16H30N2O6

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

HCID77568923

未命名化合物

PRODUCTS

生成物

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

HCID178465103

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e94e16819f774b25b68bd6f31289f4f1
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

[C:113](#[N:114])[CH3:115].[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH:14][C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[C:22](=[O:23])[OH:24].[CH3:37][N:38]([CH3:39])[CH2:40][CH2:41][CH2:42][N:43]=[C:44]=[N:45][CH2:46][CH3:47].[CH:48]([N:49]([CH2:50][CH3:51])[CH:52]([CH3:53])[CH3:54])([CH3:55])[CH3:56].[ClH:36].[F:57][C:58]([F:59])([F:60])[C:61]([OH:62])=[O:63].[NH2:64][CH:65]([CH3:66])[C:67](=[O:68])[O:69][CH2:70][CH2:71][O:72][c:73]1[cH:74][cH:75][c:76](-[c:79]2[c:80]([C:106]#[N:107])[c:81]([S:92][CH2:93][c:94]3[n:95][c:96](-[c:99]4[cH:100][cH:101][c:102]([Cl:105])[cH:103][cH:104]4)[s:97][cH:98]3)[n:82][c:83]([N:87]3[CH2:88][CH2:89][CH2:90][CH2:91]3)[c:84]2[C:85]#[N:86])[cH:77][cH:78]1.[O:108]=[CH:109][N:110]([CH3:111])[CH3:112].[OH2:116].[OH2:25].[OH:26][n:27]1[c:28]2[cH:29][cH:30][cH:31][cH:32][c:33]2[n:34][n:35]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH:14][C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[C:22](=[O:24])[NH:64][CH:65]([CH3:66])[C:67](=[O:68])[O:69][CH2:70][CH2:71][O:72][c:73]1[cH:74][cH:75][c:76](-[c:79]2[c:80]([C:106]#[N:107])[c:81]([S:92][CH2:93][c:94]3[n:95][c:96](-[c:99]4[cH:100][cH:101][c:102]([Cl:105])[cH:103][cH:104]4)[s:97][cH:98]3)[n:82][c:83]([N:87]3[CH2:88][CH2:89][CH2:90][CH2:91]3)[c:84]2[C:85]#[N:86])[cH:77][cH:78]1