3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-5.5806 -0.9020 2.5466 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5582 0.9114 -2.6081 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 1.5919 0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3763 0.2472 -2.3284 O 0 5 0 0 0 0 0 0 0 0 0 0
4.0365 -3.1997 -0.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0893 -1.4029 -0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9733 1.4545 1.4765 O 0 5 0 0 0 0 0 0 0 0 0 0
5.9848 1.9360 -0.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7397 0.1340 -1.2259 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.3465 -0.3979 -0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 1.7872 0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5364 1.2923 0.3126 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.6892 0.2841 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 -0.1196 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4000 -0.2669 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7251 -0.3972 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2852 0.5691 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3871 0.4068 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 -0.1507 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6231 -0.2542 2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 0.2794 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8609 -0.5489 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 0.7629 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4325 -1.4811 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 0.3462 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -1.8977 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 -0.9840 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9787 0.4993 3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7813 -1.2515 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5390 -0.1388 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4309 0.1127 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2645 -0.4060 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0683 -1.5890 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 1.8056 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 -2.2000 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 -3.6836 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7013 -0.6689 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
5 26 1 0 0 0 0
5 36 1 0 0 0 0
6 27 1 0 0 0 0
6 37 1 0 0 0 0
7 12 1 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
9 18 2 0 0 0 0
10 17 1 0 0 0 0
10 21 2 0 0 0 0
11 17 2 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 25 1 0 0 0 0
23 34 1 0 0 0 0
24 26 2 0 0 0 0
24 35 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
M CHG 4 4 -1 7 -1 9 1 12 1
4. 国际命名与标识
4.1 IUPAC Name
5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
4.2 InChl
InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
4.3 InChlKey
ASOADIZOVZTJSR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
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
