HRID182217

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric Acid

C6H8O7

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID8028

Tetrahydrofuran

C4H8O

HCID28486

Lithium ion

Li+

结构：COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(-c4ccc(C(=O)OC)cc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21

HCID66784670

未命名化合物

PRODUCTS

生成物

结构：COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(-c4ccc(C(=O)O)cc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21

HCID66784881

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fbdc380d5a1b4ad99c877e47eddc0b07
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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