3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-1.7775 -0.5657 -0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 -3.0147 -0.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4055 -0.2919 2.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8737 0.4463 -0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 0.1716 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 -0.9107 -0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7692 1.3517 0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 -1.1218 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 0.2262 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0944 -1.7515 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 -1.1056 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5912 0.2041 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 0.0751 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 -1.8392 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 1.2592 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6386 -1.0488 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 -0.3695 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8146 0.8673 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5880 0.6098 -1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 1.4012 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 1.2728 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 1.3863 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7023 2.7478 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -2.8003 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0402 1.3910 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 2.2217 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4052 1.0797 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 -1.4824 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 2.2060 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3056 0.9770 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 0.5147 -2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3732 1.9182 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 1.6902 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7758 2.7677 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5384 2.9694 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2118 3.5092 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 29 1 0 0 0 0
8 10 2 3 0 0 0
8 14 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-methyl-4-oxo-5-[(4-oxochromen-2-yl)methylidene]imidazol-2-yl]acetamide
4.2 InChl
InChI=1S/C16H13N3O4/c1-9(20)17-16-18-15(22)12(19(16)2)7-10-8-13(21)11-5-3-4-6-14(11)23-10/h3-8H,1-2H3,(H,17,18,20,22)
4.3 InChlKey
CEBDGTHWZXOAAR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=NC(=O)C(=CC2=CC(=O)C3=CC=CC=C3O2)N1C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
