3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-4.4398 -3.3002 1.4241 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6482 2.5994 -2.5569 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 0.6407 -3.2277 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 2.0082 -2.2732 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4579 3.7761 -0.5964 O 0 5 0 0 0 0 0 0 0 0 0 0
1.6266 0.6162 -0.9041 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -1.1505 0.5465 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 3.1266 0.1711 N 0 3 0 0 0 0 0 0 0 0 0 0
1.7917 0.7995 1.4105 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -0.0318 -1.1211 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 0.4011 2.4842 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 0.9543 -0.8874 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6251 -0.2220 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8067 -0.1036 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2188 -1.4985 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 1.5588 -2.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9970 -2.6108 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 -2.3881 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3196 1.1801 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3994 0.5429 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 -3.9163 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -3.4935 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 0.2123 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 1.8989 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9654 1.7057 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 -5.0036 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 -4.7915 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 0.1538 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4655 2.9406 2.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3181 3.6395 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8058 -0.1759 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 0.7118 2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5851 -0.3478 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3901 -0.4325 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 1.7666 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -1.6579 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 0.2432 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 -4.0938 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 1.5597 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 1.1640 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 -6.0107 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1933 -5.6463 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 3.3572 3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 4.6023 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4204 -0.2365 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 0.9112 3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9815 -0.5367 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4397 -0.6895 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 14 1 0 0 0 0
7 18 2 0 0 0 0
8 24 1 0 0 0 0
8 30 2 0 0 0 0
9 20 2 0 0 0 0
9 32 1 0 0 0 0
10 23 1 0 0 0 0
10 33 2 0 0 0 0
11 28 1 0 0 0 0
11 32 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 27 2 0 0 0 0
23 28 2 0 0 0 0
24 39 1 0 0 0 0
25 29 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
31 34 2 0 0 0 0
31 45 1 0 0 0 0
32 46 1 0 0 0 0
33 34 1 0 0 0 0
33 47 1 0 0 0 0
34 48 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R)-1-[8-chloro-2-(1-oxidopyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1
4.3 InChlKey
LNLJHGXOFYUARS-OAQYLSRUSA-N
4.4 Canonical SMILES
C1=CC2=CC(=C(N=C2C(=C1)Cl)C3=C[N+](=CC=C3)[O-])C(C(F)(F)F)NC4=NC=NC5=C4N=CC=C5
4.5 lsomeric SMILES
C1=CC2=CC(=C(N=C2C(=C1)Cl)C3=C[N+](=CC=C3)[O-])[C@H](C(F)(F)F)NC4=NC=NC5=C4N=CC=C5
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
