HRID147614

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID8028

Tetrahydrofuran

C4H8O

HCID62365

Isobutyl chloroformate

C5H9ClO2

HCID81531

Diisopropylethylamine

C8H19N

HCID294894

n-boc-gamma-aminobutyric acid

C9H17NO4

结构：Nc1nc(N)c(N=O)c(OCc2ccc(CNC(=O)C(F)(F)F)cc2)n1

HCID86615611

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NCCCC(=O)Nc1nc(N)nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c1N=O

HCID86615612

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4dc73813b07f4a05bca5d72b2786ea22
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:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][C:12](=[O:13])[OH:14].[CH2:24]([O:25][C:26]([Cl:27])=[O:28])[CH:29]([CH3:30])[CH3:31].[CH2:59]1[O:60][CH2:61][CH2:62][CH2:63]1.[CH:15]([N:16]([CH:17]([CH3:18])[CH3:19])[CH2:20][CH3:21])([CH3:22])[CH3:23].[ClH:58].[NH2:32][c:33]1[n:34][c:35]([NH2:57])[c:36]([N:55]=[O:56])[c:37]([O:39][CH2:40][c:41]2[cH:42][cH:43][c:44]([CH2:47][NH:48][C:49]([C:50]([F:51])([F:52])[F:53])=[O:54])[cH:45][cH:46]2)[n:38]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][C:12](=[O:14])[NH:57][c:35]1[n:34][c:33]([NH2:32])[n:38][c:37]([O:39][CH2:40][c:41]2[cH:42][cH:43][c:44]([CH2:47][NH:48][C:49]([C:50]([F:51])([F:52])[F:53])=[O:54])[cH:45][cH:46]2)[c:36]1[N:55]=[O:56]