3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-2.9655 -0.5213 2.1819 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8955 0.6992 -0.1481 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 2.7672 -0.0521 O 0 5 0 0 0 0 0 0 0 0 0 0
1.6445 1.9242 -0.0904 N 0 3 0 0 0 0 0 0 0 0 0 0
1.1194 -1.6842 -0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 0.1181 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 0.5600 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -0.3681 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 -0.8133 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 0.1390 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 1.4955 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9209 -0.4197 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9565 -0.1294 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 2.3831 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -2.1714 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9052 0.0032 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 -2.5513 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2906 -0.5334 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 -0.2881 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5899 -0.1734 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3015 0.0038 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2392 -0.4009 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9319 -0.6692 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 0.0899 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9324 0.2045 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 0.3361 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 1.9122 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2385 3.4563 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0276 -2.9225 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 0.2083 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3601 -3.5987 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8459 -0.7474 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 -0.2709 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9334 1.0234 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4707 -0.7027 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0006 -0.2086 3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7388 -0.5067 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9707 -0.9839 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4615 0.1925 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4537 0.3966 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
4 7 2 0 0 0 0
4 14 1 0 0 0 0
5 8 2 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 18 2 0 0 0 0
13 21 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 23 1 0 0 0 0
18 32 1 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
M CHG 2 3 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium
4.2 InChl
InChI=1S/C21H14F2N2O/c1-13-4-2-3-5-15(13)21-20-18(9-11-25(21)26)16(8-10-24-20)17-7-6-14(22)12-19(17)23/h2-12H,1H3
4.3 InChlKey
BSZQSLWNMVTKJT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C2=[N+](C=CC3=C(C=CN=C32)C4=C(C=C(C=C4)F)F)[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
