3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
8.4158 0.8500 -1.2570 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3237 -0.7385 0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1100 -0.6004 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 -0.8152 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 -0.4368 -1.4371 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3839 -0.1805 -0.5976 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 0.4345 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 -0.7749 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 -0.7479 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 0.4397 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 0.3467 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0105 0.4410 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3964 0.0522 -0.3543 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1010 1.6151 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 -1.9476 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 -1.9427 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2786 1.5769 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2927 0.2205 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2065 1.2620 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 0.6096 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 -0.2920 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5348 0.4760 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9831 -0.0480 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3193 0.2004 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 1.3864 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0927 1.1096 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 0.9520 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3160 -0.6708 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 2.5718 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4057 -2.8967 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 -2.8775 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8572 2.4928 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7076 1.8166 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4018 1.9364 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 1.0139 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 -0.6117 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1853 0.7870 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9889 -0.8335 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7071 -0.5646 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3359 0.0051 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2628 1.2704 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1891 -0.3810 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 8 1 0 0 0 0
4 11 2 0 0 0 0
5 21 1 0 0 0 0
5 23 2 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 39 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-fluoro-3-[2-[6-(methylamino)pyridin-3-yl]quinolin-6-yl]oxypropan-2-ol
4.2 InChl
InChI=1S/C18H18FN3O2/c1-20-18-7-3-13(10-21-18)17-5-2-12-8-15(4-6-16(12)22-17)24-11-14(23)9-19/h2-8,10,14,23H,9,11H2,1H3,(H,20,21)/t14-/m1/s1
4.3 InChlKey
DLVXFZWSPCOWSN-CQSZACIVSA-N
4.4 Canonical SMILES
CNC1=NC=C(C=C1)C2=NC3=C(C=C2)C=C(C=C3)OCC(CF)O
4.5 lsomeric SMILES
CNC1=NC=C(C=C1)C2=NC3=C(C=C2)C=C(C=C3)OC[C@@H](CF)O
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
