3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
8.0207 0.5029 2.2952 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5530 -2.0504 1.4711 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1969 -2.9792 0.3708 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.5747 -1.1589 1.5195 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 1.5987 1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2582 -1.6097 0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0514 2.4358 -0.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3586 -1.0360 -0.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 -1.2880 -1.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 0.2228 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -0.7472 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 0.1213 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 -0.8782 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1462 0.7222 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7588 0.7968 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0133 -1.4500 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5141 0.5461 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4853 -1.3339 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0291 -1.0286 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2105 0.2302 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4474 1.9138 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7796 -0.0326 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 0.7808 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8330 2.4643 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 1.8978 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 1.5672 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1983 1.7328 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1449 0.5266 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1869 -0.9997 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 -0.1824 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2837 0.8580 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2301 -0.3481 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6656 -1.7948 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 -2.0109 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2164 -2.2282 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3229 1.3221 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 -2.4133 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4787 -0.9102 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 -1.1739 -3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -0.6373 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 2.3672 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 0.3328 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 3.3343 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1914 2.5423 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 0.3877 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1400 -1.5292 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3484 0.0521 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8307 -1.0826 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1130 1.0027 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2393 -1.1542 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 14 2 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 30 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 16 2 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
27 44 1 0 0 0 0
28 32 2 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
4.2 InChl
InChI=1S/C24H17ClF3NO4/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-3-5-15(6-4-14)32-16-7-9-17(10-8-16)33-24(26,27)28/h3-12H,1-2H3,(H,29,30)
4.3 InChlKey
WZDNKHCQIZRDKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=CC(=C(C=C2N1)OC)Cl)C3=CC=C(C=C3)OC4=CC=C(C=C4)OC(F)(F)F
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
