HRID1226398

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID24386

Thionyl chloride

Cl2OS

HCID18646006

未命名化合物

结构：COCCOCC(=CC1(C(=O)O)CCCC1)C(=O)OC(C)(C)C

HCID53941280

未命名化合物

PRODUCTS

生成物

结构：COCCOCC(=CC1(C(=O)NC2CCC(C(=O)OCc3ccccc3)CC2)CCCC1)C(=O)OC(C)(C)C

HCID178496219

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-aa2a925a6f354f14864dd752a25d198e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8](=[CH:9][C:10]1([C:15](=[O:16])[OH:17])[CH2:11][CH2:12][CH2:13][CH2:14]1)[CH2:18][O:19][CH2:20][CH2:21][O:22][CH3:23].[CH3:62][CH2:63][N:64]([CH2:65][CH3:66])[CH2:67][CH3:68].[CH3:69][CH2:70][O:71][C:72](=[O:73])[CH3:74].[CH3:76][N:77]([CH3:78])[CH:79]=[O:80].[NH2:45][CH:46]1[CH2:47][CH2:48][CH:49]([C:52](=[O:53])[O:54][CH2:55][c:56]2[cH:57][cH:58][cH:59][cH:60][cH:61]2)[CH2:50][CH2:51]1.[OH2:75].[S:30]([Cl:31])([Cl:32])=[O:33].[c:34]1([CH3:35])[cH:36][cH:37][c:38]([S:39]([OH:40])(=[O:41])=[O:42])[cH:43][cH:44]1.[cH:24]1[cH:25][cH:26][n:27][cH:28][cH:29]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8](=[CH:9][C:10]1([C:15](=[O:16])[NH:45][CH:46]2[CH2:47][CH2:48][CH:49]([C:52](=[O:53])[O:54][CH2:55][c:56]3[cH:57][cH:58][cH:59][cH:60][cH:61]3)[CH2:50][CH2:51]2)[CH2:11][CH2:12][CH2:13][CH2:14]1)[CH2:18][O:19][CH2:20][CH2:21][O:22][CH3:23]